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	diff --git a/examples/USER/fep/CC-CO/README.md b/examples/USER/fep/CC-CO/README.md
	new file mode 100644
	index 000000000..6d9bdb4ee
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/README.md
	@@ -0,0 +1,87 @@
	+Ethane to Methanol in Water
	+===========================
	+
	+Example calculation of the difference in free energy of hydration upon
	+transforming ethane into methanol with LAMMPS using compute fep and
	+fix adapt.
	+
	+Ethane and methanol are represented by the OPLS-AA force field (1
	+molecule). Water is represented by the 3-site SPC/E model (360
	+molecules).
	+
	+The strategy used to perform the alchemical transformation is the
	+following:
	+
	+* The dual topology approach is used, therefore all the atoms of
	+ ethane and methanol are present throughout the simulation, only some
	+ of them are dummy sites at the endpoints of the
	+ transformation. Masses and intramolecular terms (bond lengths,
	+ angles, dihedrals) are not changed.
	+
	+* Interactions of sites that are being created (from dummy sites) or
	+ deleted (to become dummy sites) are treated using soft-core verions
	+ of the Lennard-Jones and Coulomb potentials (*pair
	+ lj/cut/coul/long/soft*) in order to avoid singularities. The
	+ exponent of the coupling parameter lambda in the soft-core pair
	+ potentials was in this example n = 1.
	+
	+* Eletrostatic charges that are modified are varied linearly from the
	+ initial to the final values. This keeps the overall charge of the
	+ molecule constant, which is good for the long range electrostatics
	+ (the coupling parameter lambda has no effect on the kspace terms).
	+
	+The following directories contain input files and results for
	+calculations using free-energy perturbation (FEP), thermodynamic
	+integration (TI/FDTI) and Bennet's acceptance ratio methods:
	+
	+* `mols` -- Molcule description files and force field database used to
	+ create the initial configurations for the simulations `data.0.lmp`
	+ and `data.1.lmp`
	+
	+* `fep01` -- Calculation using FEP, multi-stage transformation of an
	+ ethane molecule into methanol. Results in `fep01.lmp`
	+
	+* `fep10` -- Calculation using FEP, multi-stage transformation of a
	+ methanol molecule into ethane. Results in `fep10.lmp`
	+
	+* `fdti01` -- Calculation using FDTI, transformation of an
	+ ethane molecule into methanol. Results in `fdti01.lmp`
	+
	+* `fdti10` -- Calculation using FDTI, transformation of a
	+ methanol molecule into ethane. Results in `fdti10.lmp`
	+
	+* `bar01` -- Calculation using BAR, 1-step transformation of an
	+ ethane molecule into methanol. Results in `bar01.lmp`
	+
	+* `bar10` -- Calculation using BAR, 1-step transformation of a
	+ methanol molecule into ethane. Results in `bar10.lmp`
	+
	+The free-energy profiles can be observed by plotting the values in the
	+third column of the results files. The Python scripts `fep.py`,
	+`nti.py`, `fdti.py`, and `bar.py` found in the `tools` directory can
	+be used to calculate the free-energy differences corresponding to the
	+above transformations:
	+
	+ fep.py 300 < fep01.lmp
	+
	+ fep.py 300 < fep10.lmp
	+
	+ nti.py 300 0.002 < fdti01.lmp
	+
	+ nti.py 300 0.002 < fdti10.lmp
	+
	+ fdti.py 300 0.002 < fdti01.lmp
	+
	+ fdti.py 300 0.002 < fdti10.lmp
	+
	+ bar.py 300 bar01.lmp bar10.lmp
	+
	+The outputs are in kcal/mol and can be compared with the experimental
	+value of -6.93 kcal/mol and with simulation value from the literature:
	+-6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050], -6.8
	+kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447].
	+
	+These example calculations are for tutorial purposes only. The results
	+may not be of research quality (not enough sampling, size of the step
	+in lambda or of the delta for numerical derivative not optimized, no
	+evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
	index 1dae17700..6dcce77bc 100644
	--- a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
	+++ b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.00863388 0.985635
	-250000 0.00728772 0.987864
	-375000 0.00567381 0.990544
	-500000 0.00453181 0.992443
	-625000 0.00329363 0.994511
	-750000 0.00174226 0.997108
	-875000 0.000549929 0.99911
	-1000000 -0.00100228 1.00172
	-1125000 -0.00220699 1.00375
	-1250000 -0.00405928 1.00689
	-1375000 -0.0059394 1.01009
	-1500000 -0.0077451 1.01316
	-1625000 -0.00999946 1.01701
	-1750000 -0.0120579 1.02054
	-1875000 -0.0148385 1.02533
	-2000000 -0.0176808 1.03028
	-2125000 -0.0256289 1.04418
	-2250000 -0.0354112 1.06157
	-2375000 -0.0445017 1.0779
	-2500000 -0.0561655 1.09921
	+125000 0.00871763 0.985497
	+250000 0.00705519 0.98825
	+375000 0.00568771 0.99052
	+500000 0.00429336 0.992842
	+625000 0.00308675 0.994856
	+750000 0.00169928 0.997181
	+875000 0.000144366 0.999789
	+1000000 -0.00112539 1.00193
	+1125000 -0.0026842 1.00456
	+1250000 -0.00474318 1.00805
	+1375000 -0.00571651 1.0097
	+1500000 -0.0073978 1.01256
	+1625000 -0.00966334 1.01644
	+1750000 -0.011584 1.01972
	+1875000 -0.0148498 1.02535
	+2000000 -0.0192874 1.03307
	+2125000 -0.0257123 1.04433
	+2250000 -0.035944 1.06249
	+2375000 -0.046465 1.08144
	+2500000 -0.0558595 1.09863
	diff --git a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
	index 35781369b..c27c8d170 100644
	--- a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
	+++ b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
	@@ -1,142 +1,142 @@
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.0.lmp
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # C-CO C-CO
	pair_coeff 1 2 none # C-CO C-D
	pair_coeff 1 3 none # C-CO H-D
	pair_coeff 1 4 none # C-CO H-H1
	pair_coeff 1 5 none # C-CO OHD-
	pair_coeff 1 6 none # C-CO HOD-
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	pair_coeff 2 2 none # C-D C-D
	pair_coeff 2 3 none # C-D H-D
	pair_coeff 2 4 none # C-D H-H1
	pair_coeff 2 5 none # C-D OHD-
	pair_coeff 2 6 none # C-D HOD-
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	pair_coeff 3 3 none # H-D H-D
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	pair_coeff 3 5 none # H-D OHD-
	pair_coeff 3 6 none # H-D HOD-
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	pair_coeff 4 4 none # H-H1 H-H1
	pair_coeff 4 5 none # H-H1 OHD-
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	pair_coeff 5 5 none # OHD- OHD-
	pair_coeff 5 6 none # OHD- HOD-
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	pair_coeff 6 6 none # HOD- HOD-
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500

	run 250000
	reset_timestep 0


	variable lambda equal ramp(0.0,1.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	fix fADAPT all adapt/fep 125000 &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	atom charge 1 v_q1 &
	atom charge 2 v_q2 &
	atom charge 3 v_q3 &
	atom charge 4 v_q4 &
	atom charge 5 v_q5 &
	atom charge 6 v_q6 &
	after yes

	variable dlambda equal 0.002
	variable minusdl equal -0.002
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	atom charge 1 v_dq1 &
	atom charge 2 v_dq2 &
	atom charge 3 v_dq3 &
	atom charge 4 v_dq4 &
	atom charge 5 v_dq5 &
	atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}

	write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fdti01/log.lammps b/examples/USER/fep/CC-CO/fdti01/log.lammps
	index 8bc6329fb..0813697cd 100644
	--- a/examples/USER/fep/CC-CO/fdti01/log.lammps
	+++ b/examples/USER/fep/CC-CO/fdti01/log.lammps
	@@ -1,6319 +1,6321 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	1 = max bonds/atom
	+ scanning angles ...
	10 = max angles/atom
	+ scanning dihedrals ...
	12 = max dihedrals/atom
	- orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	- 1090 atoms
	+ reading bonds ...
	729 bonds
	+ reading angles ...
	377 angles
	+ reading dihedrals ...
	16 dihedrals
	5 = max # of 1-2 neighbors
	4 = max # of 1-3 neighbors
	8 = max # of 1-4 neighbors
	9 = max # of special neighbors
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # C-CO C-CO
	pair_coeff 1 2 none # C-CO C-D
	pair_coeff 1 3 none # C-CO H-D
	pair_coeff 1 4 none # C-CO H-H1
	pair_coeff 1 5 none # C-CO OHD-
	pair_coeff 1 6 none # C-CO HOD-
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	pair_coeff 2 2 none # C-D C-D
	pair_coeff 2 3 none # C-D H-D
	pair_coeff 2 4 none # C-D H-H1
	pair_coeff 2 5 none # C-D OHD-
	pair_coeff 2 6 none # C-D HOD-
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	pair_coeff 3 3 none # H-D H-D
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	pair_coeff 3 5 none # H-D OHD-
	pair_coeff 3 6 none # H-D HOD-
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	pair_coeff 4 4 none # H-H1 H-H1
	pair_coeff 4 5 none # H-H1 OHD-
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	pair_coeff 5 5 none # OHD- OHD-
	pair_coeff 5 6 none # OHD- HOD-
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	pair_coeff 6 6 none # HOD- HOD-
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	1 = # of size 2 clusters
	0 = # of size 3 clusters
	2 = # of size 4 clusters
	360 = # of frozen angles

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 1 500

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270213
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0169033
	estimated relative force accuracy = 5.09037e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 1.09 4.99625e-06
	4 0.945001 0
	5 1 1.58341e-05
	6 109.47 0.0012593
	-Memory usage per processor = 9.53747 Mbytes
	+Memory usage per processor = 8.7571 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872
	PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	-E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.09002 1.88652e-07
	- 4 0.945017 1.11022e-16
	- 5 1.00002 7.5027e-06
	- 6 109.47 0.000605716
	----------------- Step 5000 ----- CPU = 13.0354 (sec) ----------------
	-TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715
	-PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876
	-E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239
	-E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436
	-Volume = 11070.5412
	+ 2 1.09001 8.28191e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.40714e-06
	+ 6 109.47 0.000464832
	+---------------- Step 5000 ----- CPU = 16.4861 (sec) ----------------
	+TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004
	+PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780
	+E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181
	+E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323
	+Volume = 10704.4524
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09 2.03614e-07
	- 4 0.944997 0
	- 5 0.999998 3.67878e-06
	- 6 109.47 0.000368998
	----------------- Step 10000 ----- CPU = 26.8297 (sec) ----------------
	-TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522
	-PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646
	-E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693
	-E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227
	-Volume = 10852.5093
	+ 2 1.09008 1.00811e-06
	+ 4 0.945072 0
	+ 5 1.00008 5.35231e-06
	+ 6 109.47 0.000475573
	+---------------- Step 10000 ----- CPU = 34.3281 (sec) ----------------
	+TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265
	+PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795
	+E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344
	+E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004
	+Volume = 11001.9028
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09002 8.74147e-07
	- 4 0.945015 0
	- 5 1.00002 7.53763e-06
	- 6 109.47 0.000719878
	----------------- Step 15000 ----- CPU = 41.1532 (sec) ----------------
	-TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954
	-PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050
	-E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030
	-E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518
	-Volume = 10967.7501
	+ 2 1.09005 2.02188e-07
	+ 4 0.945043 0
	+ 5 1.00005 3.72393e-06
	+ 6 109.47 0.000357467
	+---------------- Step 15000 ----- CPU = 52.0563 (sec) ----------------
	+TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395
	+PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517
	+E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006
	+E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043
	+Volume = 10717.3651
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08991 1.14671e-06
	- 4 0.944924 5.55112e-16
	- 5 0.999921 5.53079e-06
	- 6 109.47 0.000464729
	----------------- Step 20000 ----- CPU = 54.8916 (sec) ----------------
	-TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094
	-PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360
	-E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071
	-E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080
	-Volume = 10939.9242
	+ 2 1.09001 3.43197e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.12419e-06
	+ 6 109.47 0.000411278
	+---------------- Step 20000 ----- CPU = 70.2822 (sec) ----------------
	+TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034
	+PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339
	+E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046
	+E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901
	+Volume = 11091.3747
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.09002 3.46079e-07
	- 4 0.94502 0
	- 5 1.00002 3.92959e-06
	- 6 109.47 0.000357799
	----------------- Step 25000 ----- CPU = 68.7749 (sec) ----------------
	-TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380
	-PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034
	-E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374
	-E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974
	-Volume = 10943.1181
	+ 2 1.09004 9.44767e-07
	+ 4 0.945034 0
	+ 5 1.00004 7.71601e-06
	+ 6 109.47 0.000758835
	+---------------- Step 25000 ----- CPU = 88.1768 (sec) ----------------
	+TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325
	+PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442
	+E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187
	+E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909
	+Volume = 10944.7617
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.08995 1.58859e-06
	- 4 0.944959 0
	- 5 0.999958 5.28533e-06
	- 6 109.47 0.000482186
	----------------- Step 30000 ----- CPU = 82.1616 (sec) ----------------
	-TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395
	-PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951
	-E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654
	-E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762
	-Volume = 11139.0340
	+ 2 1.09007 4.21852e-07
	+ 4 0.945056 0
	+ 5 1.00006 9.44963e-06
	+ 6 109.47 0.000665256
	+---------------- Step 30000 ----- CPU = 105.7526 (sec) ----------------
	+TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863
	+PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883
	+E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919
	+E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072
	+Volume = 11061.7817
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.09002 1.78235e-06
	- 4 0.945019 0
	- 5 1.00002 8.9064e-06
	- 6 109.47 0.000789419
	----------------- Step 35000 ----- CPU = 95.3022 (sec) ----------------
	-TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253
	-PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768
	-E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289
	-E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334
	-Volume = 11076.9061
	+ 2 1.08996 3.26781e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.9358e-06
	+ 6 109.47 0.000373719
	+---------------- Step 35000 ----- CPU = 123.7341 (sec) ----------------
	+TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208
	+PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829
	+E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555
	+E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126
	+Volume = 11256.4284
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.09003 1.26924e-06
	- 4 0.945028 0
	- 5 1.00003 1.47204e-05
	- 6 109.47 0.00114625
	----------------- Step 40000 ----- CPU = 109.0756 (sec) ----------------
	-TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972
	-PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183
	-E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119
	-E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384
	-Volume = 11047.6607
	+ 2 1.08994 1.46769e-07
	+ 4 0.944945 0
	+ 5 0.999942 7.93499e-06
	+ 6 109.47 0.0007454
	+---------------- Step 40000 ----- CPU = 141.4525 (sec) ----------------
	+TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473
	+PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442
	+E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727
	+E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546
	+Volume = 10908.5939
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.09001 6.26693e-07
	- 4 0.945006 0
	- 5 1.00001 5.25906e-06
	- 6 109.47 0.000520095
	----------------- Step 45000 ----- CPU = 123.1216 (sec) ----------------
	-TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794
	-PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704
	-E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330
	-E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744
	-Volume = 11029.3559
	+ 2 1.09003 3.51262e-07
	+ 4 0.945027 0
	+ 5 1.00003 5.21681e-06
	+ 6 109.47 0.000455042
	+---------------- Step 45000 ----- CPU = 159.1290 (sec) ----------------
	+TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135
	+PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809
	+E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174
	+E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593
	+Volume = 10928.0661
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08998 1.05948e-05
	- 4 0.944986 0
	- 5 0.999986 1.33278e-05
	- 6 109.47 0.00114061
	----------------- Step 50000 ----- CPU = 137.0772 (sec) ----------------
	-TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054
	-PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885
	-E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190
	-E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839
	-Volume = 11049.2536
	+ 2 1.09003 1.55424e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.91747e-06
	+ 6 109.47 0.000496714
	+---------------- Step 50000 ----- CPU = 176.9750 (sec) ----------------
	+TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649
	+PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506
	+E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830
	+E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807
	+Volume = 10836.7154
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.08998 1.81723e-07
	- 4 0.944983 0
	- 5 0.999983 4.02764e-06
	- 6 109.47 0.000381373
	----------------- Step 55000 ----- CPU = 151.2410 (sec) ----------------
	-TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064
	-PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723
	-E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754
	-E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264
	-Volume = 10693.8232
	+ 2 1.08984 2.70595e-07
	+ 4 0.944865 0
	+ 5 0.999858 4.88512e-06
	+ 6 109.47 0.000381783
	+---------------- Step 55000 ----- CPU = 195.0021 (sec) ----------------
	+TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954
	+PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308
	+E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565
	+E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567
	+Volume = 10844.9303
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.08994 1.11807e-06
	- 4 0.944946 0
	- 5 0.999944 6.34293e-06
	- 6 109.47 0.000482486
	----------------- Step 60000 ----- CPU = 165.2480 (sec) ----------------
	-TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363
	-PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483
	-E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979
	-E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799
	-Volume = 10861.1991
	+ 2 1.08999 5.97122e-07
	+ 4 0.944996 0
	+ 5 0.999997 6.03831e-06
	+ 6 109.47 0.000686328
	+---------------- Step 60000 ----- CPU = 212.3697 (sec) ----------------
	+TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269
	+PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257
	+E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608
	+E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737
	+Volume = 11096.9871
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.0901 2.0292e-06
	- 4 0.945082 0
	- 5 1.00009 4.9816e-06
	- 6 109.47 0.000444053
	----------------- Step 65000 ----- CPU = 179.0666 (sec) ----------------
	-TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913
	-PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405
	-E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023
	-E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095
	-Volume = 10978.6672
	+ 2 1.09007 8.25332e-07
	+ 4 0.94506 0
	+ 5 1.00006 7.0045e-06
	+ 6 109.47 0.000583107
	+---------------- Step 65000 ----- CPU = 229.9318 (sec) ----------------
	+TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589
	+PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944
	+E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024
	+E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155
	+Volume = 10978.7646
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.08994 3.30997e-07
	- 4 0.94495 0
	- 5 0.999948 5.20316e-06
	- 6 109.47 0.00041032
	----------------- Step 70000 ----- CPU = 193.1869 (sec) ----------------
	-TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874
	-PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441
	-E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158
	-E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062
	-Volume = 10967.4799
	+ 2 1.09009 8.5687e-07
	+ 4 0.945078 0
	+ 5 1.00008 7.76019e-06
	+ 6 109.47 0.000550077
	+---------------- Step 70000 ----- CPU = 247.2927 (sec) ----------------
	+TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940
	+PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538
	+E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814
	+Volume = 10909.0596
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08997 1.11843e-06
	- 4 0.944974 0
	- 5 0.999973 6.46982e-06
	- 6 109.47 0.000561426
	----------------- Step 75000 ----- CPU = 206.9458 (sec) ----------------
	-TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735
	-PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549
	-E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752
	-E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232
	-Volume = 11046.7181
	+ 2 1.08992 3.92282e-06
	+ 4 0.944932 0
	+ 5 0.999928 9.85224e-06
	+ 6 109.47 0.000806091
	+---------------- Step 75000 ----- CPU = 264.6733 (sec) ----------------
	+TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996
	+PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101
	+E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912
	+E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865
	+Volume = 11010.7935
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09003 1.55905e-06
	- 4 0.94503 0
	- 5 1.00003 1.00091e-05
	- 6 109.47 0.00123386
	----------------- Step 80000 ----- CPU = 220.7368 (sec) ----------------
	-TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251
	-PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298
	-E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052
	-E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978
	-Volume = 10824.6903
	+ 2 1.08989 1.41585e-06
	+ 4 0.944904 0
	+ 5 0.9999 7.51051e-06
	+ 6 109.47 0.000612755
	+---------------- Step 80000 ----- CPU = 282.0190 (sec) ----------------
	+TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609
	+PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642
	+E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091
	+E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489
	+Volume = 11001.1983
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09007 2.08285e-06
	- 4 0.945057 0
	- 5 1.00006 7.79973e-06
	- 6 109.47 0.000814066
	----------------- Step 85000 ----- CPU = 234.8095 (sec) ----------------
	-TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087
	-PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693
	-E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235
	-E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754
	-Volume = 10955.5653
	+ 2 1.08996 2.96327e-06
	+ 4 0.944961 0
	+ 5 0.99996 8.41247e-06
	+ 6 109.47 0.000701393
	+---------------- Step 85000 ----- CPU = 299.3496 (sec) ----------------
	+TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081
	+PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838
	+E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303
	+E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847
	+Volume = 10934.6493
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09015 1.23839e-06
	- 4 0.945141 0
	- 5 1.00014 1.55069e-05
	- 6 109.47 0.00125161
	----------------- Step 90000 ----- CPU = 248.9100 (sec) ----------------
	-TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955
	-PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373
	-E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551
	-E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040
	-Volume = 10702.9545
	+ 2 1.09002 1.24769e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.08765e-06
	+ 6 109.47 0.000520392
	+---------------- Step 90000 ----- CPU = 316.4494 (sec) ----------------
	+TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646
	+PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830
	+E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704
	+Volume = 11043.7827
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08995 2.33126e-06
	- 4 0.944958 0
	- 5 0.999956 5.38984e-06
	- 6 109.47 0.000727539
	----------------- Step 95000 ----- CPU = 262.6808 (sec) ----------------
	-TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727
	-PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707
	-E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304
	-E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756
	-Volume = 11017.5955
	+ 2 1.08994 7.76933e-07
	+ 4 0.944947 0
	+ 5 0.999945 5.97197e-06
	+ 6 109.47 0.000487747
	+---------------- Step 95000 ----- CPU = 333.3476 (sec) ----------------
	+TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741
	+PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078
	+E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224
	+E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436
	+Volume = 10885.3772
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.09002 2.5552e-06
	- 4 0.945017 0
	- 5 1.00002 9.85104e-06
	- 6 109.47 0.000677927
	----------------- Step 100000 ----- CPU = 277.0617 (sec) ----------------
	-TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569
	-PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699
	-E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
	-E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511
	-Volume = 10891.0239
	+ 2 1.08993 2.38655e-06
	+ 4 0.944939 0
	+ 5 0.999936 8.40877e-06
	+ 6 109.47 0.000774383
	+---------------- Step 100000 ----- CPU = 350.3976 (sec) ----------------
	+TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973
	+PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412
	+E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192
	+E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095
	+Volume = 10993.9730
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08992 1.90256e-07
	- 4 0.944934 0
	- 5 0.999931 4.01214e-06
	- 6 109.47 0.000383316
	----------------- Step 105000 ----- CPU = 290.9779 (sec) ----------------
	-TotEng = -3342.1705 KinEng = 665.1911 Temp = 307.0979
	-PotEng = -4007.3615 E_bond = 1.6214 E_angle = 3.9188
	-E_dihed = 0.4793 E_impro = 0.0000 E_vdwl = 812.9954
	-E_coul = 14819.9449 E_long = -19646.3213 Press = 972.7473
	-Volume = 10774.6255
	+ 2 1.08989 1.07731e-06
	+ 4 0.944904 0
	+ 5 0.999899 3.53588e-06
	+ 6 109.47 0.000363903
	+---------------- Step 105000 ----- CPU = 367.4755 (sec) ----------------
	+TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895
	+PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272
	+E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437
	+E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665
	+Volume = 11123.6463
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.09004 2.56317e-07
	- 4 0.945036 0
	- 5 1.00004 5.45692e-06
	- 6 109.47 0.00049246
	----------------- Step 110000 ----- CPU = 305.2740 (sec) ----------------
	-TotEng = -3345.0873 KinEng = 671.1425 Temp = 309.8455
	-PotEng = -4016.2297 E_bond = 0.9017 E_angle = 2.7858
	-E_dihed = 0.1913 E_impro = 0.0000 E_vdwl = 742.5671
	-E_coul = 14880.4990 E_long = -19643.1746 Press = -567.7694
	-Volume = 11015.3161
	+ 2 1.08991 6.82986e-07
	+ 4 0.944919 0
	+ 5 0.999915 3.9066e-06
	+ 6 109.47 0.00040522
	+---------------- Step 110000 ----- CPU = 384.4230 (sec) ----------------
	+TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136
	+PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437
	+E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336
	+E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889
	+Volume = 11111.1625
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.08998 1.44985e-06
	- 4 0.944985 0
	- 5 0.999985 4.54078e-06
	- 6 109.47 0.000524732
	----------------- Step 115000 ----- CPU = 319.5803 (sec) ----------------
	-TotEng = -3314.5344 KinEng = 629.3658 Temp = 290.5585
	-PotEng = -3943.9003 E_bond = 0.3438 E_angle = 4.3272
	-E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 768.0132
	-E_coul = 14933.1392 E_long = -19649.9024 Press = 572.9761
	-Volume = 10787.1820
	+ 2 1.09002 2.02903e-06
	+ 4 0.945013 0
	+ 5 1.00001 6.82439e-06
	+ 6 109.47 0.000650583
	+---------------- Step 115000 ----- CPU = 401.6128 (sec) ----------------
	+TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098
	+PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061
	+E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629
	+E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598
	+Volume = 10797.4638
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08987 2.44107e-06
	- 4 0.944891 0
	- 5 0.999886 5.74537e-06
	- 6 109.47 0.000537249
	----------------- Step 120000 ----- CPU = 333.7175 (sec) ----------------
	-TotEng = -3273.2579 KinEng = 695.1517 Temp = 320.9298
	-PotEng = -3968.4095 E_bond = 0.1188 E_angle = 2.9152
	-E_dihed = 0.4568 E_impro = 0.0000 E_vdwl = 760.6498
	-E_coul = 14916.8126 E_long = -19649.3627 Press = 152.2565
	-Volume = 11088.1223
	+ 2 1.09004 6.77706e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.74544e-06
	+ 6 109.47 0.000427904
	+---------------- Step 120000 ----- CPU = 418.6131 (sec) ----------------
	+TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566
	+PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099
	+E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759
	+E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295
	+Volume = 11043.9712
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09005 2.62005e-06
	- 4 0.945043 0
	- 5 1.00005 8.89526e-06
	- 6 109.47 0.000782528
	----------------- Step 125000 ----- CPU = 348.6213 (sec) ----------------
	-TotEng = -3357.4529 KinEng = 617.6187 Temp = 285.1353
	-PotEng = -3975.0717 E_bond = 1.2244 E_angle = 2.5256
	-E_dihed = 0.5909 E_impro = 0.0000 E_vdwl = 728.3795
	-E_coul = 14944.5598 E_long = -19652.3518 Press = -1011.9332
	-Volume = 11072.2143
	+ 2 1.09 3.83817e-06
	+ 4 0.945 0
	+ 5 1 6.45836e-06
	+ 6 109.47 0.000698506
	+---------------- Step 125000 ----- CPU = 435.7319 (sec) ----------------
	+TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652
	+PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742
	+E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721
	+E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232
	+Volume = 10941.1052
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.09001 7.02353e-07
	- 4 0.945012 0
	- 5 1.00001 5.03105e-06
	- 6 109.47 0.000434058
	----------------- Step 130000 ----- CPU = 362.8548 (sec) ----------------
	-TotEng = -3330.1957 KinEng = 673.4597 Temp = 310.9153
	-PotEng = -4003.6554 E_bond = 0.2676 E_angle = 5.5029
	-E_dihed = 0.1577 E_impro = 0.0000 E_vdwl = 823.1459
	-E_coul = 14816.0943 E_long = -19648.8239 Press = 1250.9604
	-Volume = 10842.2464
	+ 2 1.09006 1.6549e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.21817e-06
	+ 6 109.47 0.000533381
	+---------------- Step 130000 ----- CPU = 452.7258 (sec) ----------------
	+TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785
	+PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364
	+E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483
	+E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765
	+Volume = 10837.9588
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09001 4.08332e-07
	- 4 0.945011 0
	- 5 1.00001 4.44922e-06
	- 6 109.47 0.000444651
	----------------- Step 135000 ----- CPU = 377.5185 (sec) ----------------
	-TotEng = -3363.6945 KinEng = 637.0354 Temp = 294.0993
	-PotEng = -4000.7299 E_bond = 0.7266 E_angle = 2.2873
	-E_dihed = 0.5448 E_impro = 0.0000 E_vdwl = 810.2587
	-E_coul = 14835.7102 E_long = -19650.2575 Press = 972.6827
	-Volume = 10949.6488
	+ 2 1.08991 3.15978e-06
	+ 4 0.944916 0
	+ 5 0.999915 9.78139e-06
	+ 6 109.47 0.000801012
	+---------------- Step 135000 ----- CPU = 469.8922 (sec) ----------------
	+TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673
	+PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927
	+E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387
	+Volume = 10767.9524
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.09011 8.57841e-07
	- 4 0.945096 0
	- 5 1.0001 5.11795e-06
	- 6 109.47 0.000422499
	----------------- Step 140000 ----- CPU = 391.6757 (sec) ----------------
	-TotEng = -3337.2582 KinEng = 644.1550 Temp = 297.3862
	-PotEng = -3981.4132 E_bond = 0.3375 E_angle = 2.9838
	-E_dihed = 0.3700 E_impro = 0.0000 E_vdwl = 742.1679
	-E_coul = 14923.0258 E_long = -19650.2983 Press = -482.1533
	-Volume = 11189.3715
	+ 2 1.08994 1.74402e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.43585e-06
	+ 6 109.47 0.000406818
	+---------------- Step 140000 ----- CPU = 486.8755 (sec) ----------------
	+TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795
	+PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908
	+E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497
	+E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314
	+Volume = 11001.1616
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08991 7.10909e-07
	- 4 0.944925 0
	- 5 0.999921 5.31047e-06
	- 6 109.47 0.000404097
	----------------- Step 145000 ----- CPU = 406.0205 (sec) ----------------
	-TotEng = -3348.3359 KinEng = 642.4030 Temp = 296.5774
	-PotEng = -3990.7389 E_bond = 0.7204 E_angle = 3.6886
	-E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 708.4117
	-E_coul = 14944.0093 E_long = -19647.9965 Press = -1309.4007
	-Volume = 11190.6891
	+ 2 1.09002 2.43032e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.24299e-06
	+ 6 109.47 0.000529566
	+---------------- Step 145000 ----- CPU = 504.6737 (sec) ----------------
	+TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637
	+PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008
	+E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639
	+E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070
	+Volume = 10960.0590
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09007 3.07556e-06
	- 4 0.945062 0
	- 5 1.00007 1.03352e-05
	- 6 109.47 0.000730969
	----------------- Step 150000 ----- CPU = 419.9186 (sec) ----------------
	-TotEng = -3370.2647 KinEng = 642.3789 Temp = 296.5663
	-PotEng = -4012.6436 E_bond = 0.1979 E_angle = 4.7501
	-E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 777.3831
	-E_coul = 14855.2441 E_long = -19650.6624 Press = -188.7976
	-Volume = 11114.2076
	+ 2 1.0899 4.57602e-08
	+ 4 0.944911 0
	+ 5 0.999907 4.07138e-06
	+ 6 109.47 0.000325138
	+---------------- Step 150000 ----- CPU = 522.3080 (sec) ----------------
	+TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804
	+PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851
	+E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366
	+E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281
	+Volume = 10688.6866
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.0901 2.2078e-06
	- 4 0.945086 0
	- 5 1.00009 4.97559e-06
	- 6 109.47 0.000543654
	----------------- Step 155000 ----- CPU = 434.0142 (sec) ----------------
	-TotEng = -3282.5877 KinEng = 700.6744 Temp = 323.4795
	-PotEng = -3983.2621 E_bond = 0.7349 E_angle = 4.9854
	-E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 747.2707
	-E_coul = 14910.0092 E_long = -19647.7866 Press = -211.3977
	-Volume = 11095.4243
	+ 2 1.09007 4.01621e-06
	+ 4 0.945063 0
	+ 5 1.00007 9.4019e-06
	+ 6 109.47 0.000988707
	+---------------- Step 155000 ----- CPU = 539.6349 (sec) ----------------
	+TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801
	+PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250
	+E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119
	+E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563
	+Volume = 10881.4114
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.08998 7.32266e-06
	- 4 0.944985 0
	- 5 0.999978 1.36451e-05
	- 6 109.47 0.00150335
	----------------- Step 160000 ----- CPU = 447.8991 (sec) ----------------
	-TotEng = -3325.4104 KinEng = 657.7665 Temp = 303.6702
	-PotEng = -3983.1769 E_bond = 0.1532 E_angle = 2.7782
	-E_dihed = 0.2772 E_impro = 0.0000 E_vdwl = 774.7525
	-E_coul = 14887.2442 E_long = -19648.3822 Press = 211.2838
	-Volume = 10993.5305
	+ 2 1.08999 2.40679e-07
	+ 4 0.944989 1.66533e-15
	+ 5 0.999989 3.64342e-06
	+ 6 109.47 0.000393227
	+---------------- Step 160000 ----- CPU = 557.0349 (sec) ----------------
	+TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654
	+PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921
	+E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519
	+E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825
	+Volume = 11217.2060
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.08998 4.06926e-06
	- 4 0.944987 0
	- 5 0.999987 5.55644e-06
	- 6 109.47 0.000638482
	----------------- Step 165000 ----- CPU = 462.2225 (sec) ----------------
	-TotEng = -3364.4139 KinEng = 665.2933 Temp = 307.1451
	-PotEng = -4029.7072 E_bond = 0.6823 E_angle = 6.8172
	-E_dihed = 0.7759 E_impro = 0.0000 E_vdwl = 789.2882
	-E_coul = 14822.6703 E_long = -19649.9411 Press = 228.3229
	-Volume = 10915.7600
	+ 2 1.08996 3.09856e-07
	+ 4 0.944963 0
	+ 5 0.999962 4.81445e-06
	+ 6 109.47 0.000430668
	+---------------- Step 165000 ----- CPU = 574.8094 (sec) ----------------
	+TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210
	+PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214
	+E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565
	+E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463
	+Volume = 10815.0042
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09002 3.02821e-06
	- 4 0.945023 0
	- 5 1.00002 7.70476e-06
	- 6 109.47 0.000869178
	----------------- Step 170000 ----- CPU = 476.2581 (sec) ----------------
	-TotEng = -3295.9072 KinEng = 630.1211 Temp = 290.9072
	-PotEng = -3926.0283 E_bond = 0.2178 E_angle = 5.1358
	-E_dihed = 0.5623 E_impro = 0.0000 E_vdwl = 702.2632
	-E_coul = 15016.6185 E_long = -19650.8258 Press = -1027.4542
	-Volume = 11244.6115
	+ 2 1.09014 8.41431e-06
	+ 4 0.945123 0
	+ 5 1.00013 1.75283e-05
	+ 6 109.47 0.00194594
	+---------------- Step 170000 ----- CPU = 592.6729 (sec) ----------------
	+TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102
	+PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340
	+E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740
	+E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336
	+Volume = 11042.2954
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.08999 1.04569e-06
	- 4 0.944989 0
	- 5 0.999989 4.86035e-06
	- 6 109.47 0.000434028
	----------------- Step 175000 ----- CPU = 489.9075 (sec) ----------------
	-TotEng = -3390.4514 KinEng = 641.3684 Temp = 296.0997
	-PotEng = -4031.8198 E_bond = 1.7247 E_angle = 5.3118
	-E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 856.8771
	-E_coul = 14755.7174 E_long = -19652.1685 Press = 1431.6275
	-Volume = 10937.7143
	+ 2 1.09005 2.8015e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.1323e-06
	+ 6 109.47 0.00037117
	+---------------- Step 175000 ----- CPU = 610.1957 (sec) ----------------
	+TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932
	+PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504
	+E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539
	+E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879
	+Volume = 10887.5972
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09006 2.43318e-07
	- 4 0.945049 0
	- 5 1.00005 4.26032e-06
	- 6 109.47 0.000383628
	----------------- Step 180000 ----- CPU = 503.9855 (sec) ----------------
	-TotEng = -3331.4308 KinEng = 648.9228 Temp = 299.5874
	-PotEng = -3980.3536 E_bond = 0.2534 E_angle = 4.1543
	-E_dihed = 0.2804 E_impro = 0.0000 E_vdwl = 764.1688
	-E_coul = 14899.3163 E_long = -19648.5268 Press = 295.0880
	-Volume = 10807.5421
	+ 2 1.0899 3.43169e-07
	+ 4 0.944911 0
	+ 5 0.999907 4.10871e-06
	+ 6 109.47 0.00039223
	+---------------- Step 180000 ----- CPU = 627.4370 (sec) ----------------
	+TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841
	+PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101
	+E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748
	+E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438
	+Volume = 11096.3903
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08997 1.55307e-06
	- 4 0.944975 0
	- 5 0.999975 7.60097e-06
	- 6 109.47 0.000928246
	----------------- Step 185000 ----- CPU = 517.9766 (sec) ----------------
	-TotEng = -3354.5866 KinEng = 642.7148 Temp = 296.7213
	-PotEng = -3997.3014 E_bond = 0.3821 E_angle = 3.0391
	-E_dihed = 1.5072 E_impro = 0.0000 E_vdwl = 786.9071
	-E_coul = 14860.7765 E_long = -19649.9133 Press = 135.8794
	-Volume = 11125.5102
	+ 2 1.08995 1.11857e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67936e-06
	+ 6 109.47 0.00074596
	+---------------- Step 185000 ----- CPU = 644.5506 (sec) ----------------
	+TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965
	+PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099
	+E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534
	+E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794
	+Volume = 10698.9744
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09008 1.5035e-06
	- 4 0.945065 0
	- 5 1.00007 7.79605e-06
	- 6 109.47 0.000744491
	----------------- Step 190000 ----- CPU = 532.4220 (sec) ----------------
	-TotEng = -3359.3202 KinEng = 639.8577 Temp = 295.4023
	-PotEng = -3999.1778 E_bond = 0.3782 E_angle = 2.6374
	-E_dihed = 1.2410 E_impro = 0.0000 E_vdwl = 743.6076
	-E_coul = 14902.5024 E_long = -19649.5445 Press = -421.5159
	-Volume = 10956.9466
	+ 2 1.08998 2.00377e-07
	+ 4 0.944979 0
	+ 5 0.999979 5.65583e-06
	+ 6 109.47 0.000413439
	+---------------- Step 190000 ----- CPU = 661.9382 (sec) ----------------
	+TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437
	+PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518
	+E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329
	+E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404
	+Volume = 10945.8486
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09 2.27314e-06
	- 4 0.945001 0
	- 5 1 8.30942e-06
	- 6 109.47 0.000519371
	----------------- Step 195000 ----- CPU = 546.5417 (sec) ----------------
	-TotEng = -3343.1973 KinEng = 639.0849 Temp = 295.0455
	-PotEng = -3982.2822 E_bond = 0.2902 E_angle = 2.4499
	-E_dihed = 0.6584 E_impro = 0.0000 E_vdwl = 747.5511
	-E_coul = 14916.5212 E_long = -19649.7530 Press = -521.3888
	-Volume = 11053.8694
	+ 2 1.08988 1.81693e-07
	+ 4 0.944896 0
	+ 5 0.999891 4.43252e-06
	+ 6 109.47 0.000479856
	+---------------- Step 195000 ----- CPU = 679.5140 (sec) ----------------
	+TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947
	+PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588
	+E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539
	+E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832
	+Volume = 11079.8726
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.08999 2.66266e-06
	- 4 0.944993 0
	- 5 0.999993 1.23341e-05
	- 6 109.47 0.00115295
	----------------- Step 200000 ----- CPU = 560.3306 (sec) ----------------
	-TotEng = -3296.3101 KinEng = 674.7992 Temp = 311.5337
	-PotEng = -3971.1093 E_bond = 2.0615 E_angle = 2.7525
	-E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 777.5302
	-E_coul = 14894.7604 E_long = -19648.7907 Press = 324.9607
	-Volume = 10989.9796
	+ 2 1.08993 1.66399e-06
	+ 4 0.944939 0
	+ 5 0.999936 1.72712e-05
	+ 6 109.47 0.00141545
	+---------------- Step 200000 ----- CPU = 696.8840 (sec) ----------------
	+TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045
	+PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780
	+E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625
	+E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920
	+Volume = 11244.9094
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.08992 1.84334e-06
	- 4 0.944929 0
	- 5 0.999925 6.48964e-06
	- 6 109.47 0.000473632
	----------------- Step 205000 ----- CPU = 574.1730 (sec) ----------------
	-TotEng = -3340.4846 KinEng = 644.8090 Temp = 297.6882
	-PotEng = -3985.2937 E_bond = 0.4740 E_angle = 4.7809
	-E_dihed = 0.1682 E_impro = 0.0000 E_vdwl = 731.6626
	-E_coul = 14926.5644 E_long = -19648.9437 Press = -918.3083
	-Volume = 11070.2234
	+ 2 1.0899 1.73113e-07
	+ 4 0.944912 0
	+ 5 0.999909 4.50848e-06
	+ 6 109.47 0.000407986
	+---------------- Step 205000 ----- CPU = 714.3914 (sec) ----------------
	+TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155
	+PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040
	+E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433
	+E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199
	+Volume = 11051.4361
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.09007 1.20779e-06
	- 4 0.945057 0
	- 5 1.00006 8.60072e-06
	- 6 109.47 0.000557613
	----------------- Step 210000 ----- CPU = 588.7008 (sec) ----------------
	-TotEng = -3316.1322 KinEng = 642.1276 Temp = 296.4502
	-PotEng = -3958.2598 E_bond = 0.1961 E_angle = 5.0822
	-E_dihed = 0.3652 E_impro = 0.0000 E_vdwl = 724.8582
	-E_coul = 14960.4089 E_long = -19649.1704 Press = -773.9114
	-Volume = 11134.9409
	+ 2 1.09011 1.03048e-06
	+ 4 0.945095 0
	+ 5 1.0001 5.9152e-06
	+ 6 109.47 0.000527031
	+---------------- Step 210000 ----- CPU = 731.8478 (sec) ----------------
	+TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293
	+PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091
	+E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019
	+E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426
	+Volume = 11288.2512
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.08999 2.29514e-06
	- 4 0.944994 0
	- 5 0.999994 1.0241e-05
	- 6 109.47 0.00101298
	----------------- Step 215000 ----- CPU = 603.1855 (sec) ----------------
	-TotEng = -3300.9811 KinEng = 656.0722 Temp = 302.8880
	-PotEng = -3957.0533 E_bond = 0.6895 E_angle = 4.2681
	-E_dihed = 0.8383 E_impro = 0.0000 E_vdwl = 712.6716
	-E_coul = 14975.0425 E_long = -19650.5633 Press = -579.7389
	-Volume = 11053.1629
	+ 2 1.08997 7.37669e-07
	+ 4 0.944973 0
	+ 5 0.999972 6.22719e-06
	+ 6 109.47 0.00057019
	+---------------- Step 215000 ----- CPU = 749.2805 (sec) ----------------
	+TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207
	+PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841
	+E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936
	+E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072
	+Volume = 10874.8490
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.09003 5.07627e-07
	- 4 0.945023 0
	- 5 1.00003 4.14128e-06
	- 6 109.47 0.000438383
	----------------- Step 220000 ----- CPU = 617.4384 (sec) ----------------
	-TotEng = -3388.5304 KinEng = 625.9545 Temp = 288.9836
	-PotEng = -4014.4849 E_bond = 0.2072 E_angle = 2.7761
	-E_dihed = 1.2751 E_impro = 0.0000 E_vdwl = 742.8499
	-E_coul = 14888.1238 E_long = -19649.7168 Press = -836.8201
	-Volume = 10991.1238
	+ 2 1.09001 1.13377e-06
	+ 4 0.945005 0
	+ 5 1.00001 4.91932e-06
	+ 6 109.47 0.000467838
	+---------------- Step 220000 ----- CPU = 767.1633 (sec) ----------------
	+TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895
	+PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398
	+E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711
	+E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207
	+Volume = 10920.5141
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09015 6.45613e-07
	- 4 0.94513 0
	- 5 1.00014 5.17889e-06
	- 6 109.47 0.000484222
	----------------- Step 225000 ----- CPU = 631.4326 (sec) ----------------
	-TotEng = -3341.3622 KinEng = 609.7515 Temp = 281.5032
	-PotEng = -3951.1137 E_bond = 0.0644 E_angle = 4.1736
	-E_dihed = 0.1078 E_impro = 0.0000 E_vdwl = 718.6000
	-E_coul = 14975.4459 E_long = -19649.5054 Press = -390.3812
	-Volume = 10957.2794
	+ 2 1.09006 8.37672e-07
	+ 4 0.945049 0
	+ 5 1.00005 7.41365e-06
	+ 6 109.47 0.000525007
	+---------------- Step 225000 ----- CPU = 784.8188 (sec) ----------------
	+TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801
	+PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208
	+E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650
	+Volume = 10942.1884
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08993 4.70729e-07
	- 4 0.944935 0
	- 5 0.999933 4.1223e-06
	- 6 109.47 0.00040649
	----------------- Step 230000 ----- CPU = 645.4759 (sec) ----------------
	-TotEng = -3311.6026 KinEng = 642.2853 Temp = 296.5231
	-PotEng = -3953.8879 E_bond = 0.4440 E_angle = 1.9964
	-E_dihed = 0.3674 E_impro = 0.0000 E_vdwl = 806.2588
	-E_coul = 14887.3222 E_long = -19650.2768 Press = 821.3161
	-Volume = 11128.6232
	+ 2 1.08994 2.92846e-06
	+ 4 0.944949 0
	+ 5 0.999949 6.90733e-06
	+ 6 109.47 0.000672505
	+---------------- Step 230000 ----- CPU = 802.1736 (sec) ----------------
	+TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196
	+PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446
	+E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762
	+E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553
	+Volume = 10881.5598
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08993 6.3389e-07
	- 4 0.944941 0
	- 5 0.999938 6.32547e-06
	- 6 109.47 0.00051401
	----------------- Step 235000 ----- CPU = 659.5960 (sec) ----------------
	-TotEng = -3339.1675 KinEng = 657.5262 Temp = 303.5593
	-PotEng = -3996.6937 E_bond = 0.0720 E_angle = 2.4362
	-E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 765.8186
	-E_coul = 14883.3096 E_long = -19649.1478 Press = 181.6303
	-Volume = 10869.6264
	+ 2 1.09005 8.74549e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.94114e-06
	+ 6 109.47 0.000437547
	+---------------- Step 235000 ----- CPU = 819.8329 (sec) ----------------
	+TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978
	+PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092
	+E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323
	+E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893
	+Volume = 11130.2898
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09007 2.06165e-06
	- 4 0.945063 0
	- 5 1.00007 6.36741e-06
	- 6 109.47 0.000613765
	----------------- Step 240000 ----- CPU = 673.8418 (sec) ----------------
	-TotEng = -3382.6862 KinEng = 639.3156 Temp = 295.1520
	-PotEng = -4022.0018 E_bond = 0.2172 E_angle = 2.2470
	-E_dihed = 1.2526 E_impro = 0.0000 E_vdwl = 715.8989
	-E_coul = 14905.8435 E_long = -19647.4611 Press = -1275.5402
	-Volume = 11122.6618
	+ 2 1.08995 9.41274e-07
	+ 4 0.944956 0
	+ 5 0.999954 4.07025e-06
	+ 6 109.47 0.000443571
	+---------------- Step 240000 ----- CPU = 837.2756 (sec) ----------------
	+TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539
	+PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940
	+E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451
	+E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666
	+Volume = 10888.7557
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08995 1.4805e-06
	- 4 0.944954 0
	- 5 0.999953 4.90875e-06
	- 6 109.47 0.000437916
	----------------- Step 245000 ----- CPU = 689.1711 (sec) ----------------
	-TotEng = -3328.4127 KinEng = 656.4786 Temp = 303.0756
	-PotEng = -3984.8913 E_bond = 0.3547 E_angle = 3.2631
	-E_dihed = 0.1987 E_impro = 0.0000 E_vdwl = 772.4276
	-E_coul = 14888.0933 E_long = -19649.2287 Press = 172.6174
	-Volume = 11030.7467
	+ 2 1.08996 7.21929e-07
	+ 4 0.944965 0
	+ 5 0.999964 9.01051e-06
	+ 6 109.47 0.0010099
	+---------------- Step 245000 ----- CPU = 854.8076 (sec) ----------------
	+TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292
	+PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791
	+E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695
	+E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098
	+Volume = 11074.3666
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.09006 5.9031e-06
	- 4 0.945049 0
	- 5 1.00005 1.04021e-05
	- 6 109.47 0.000867356
	----------------- Step 250000 ----- CPU = 703.7078 (sec) ----------------
	-TotEng = -3350.0882 KinEng = 629.9435 Temp = 290.8252
	-PotEng = -3980.0317 E_bond = 0.3799 E_angle = 4.0568
	-E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039
	-E_coul = 14911.6869 E_long = -19649.3685 Press = -341.4473
	-Volume = 11127.1908
	-Loop time of 703.708 on 8 procs for 250000 steps with 1090 atoms
	-
	-Pair time (%) = 334.39 (47.5183)
	-Bond time (%) = 0.940999 (0.13372)
	-Kspce time (%) = 134.392 (19.0977)
	-Neigh time (%) = 49.4413 (7.02583)
	-Comm time (%) = 62.4747 (8.87794)
	-Outpt time (%) = 0.00284338 (0.000404057)
	-Other time (%) = 122.066 (17.3461)
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+---------------- Step 250000 ----- CPU = 872.2774 (sec) ----------------
	+TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254
	+Volume = 10656.4564
	+Loop time of 872.277 on 6 procs for 250000 steps with 1090 atoms

	-FFT time (% of Kspce) = 28.7556 (21.3968)
	-FFT Gflps 3d (1d only) = 4.7676 35.3165
	+Pair time (%) = 426.087 (48.8476)
	+Bond time (%) = 1.39551 (0.159984)
	+Kspce time (%) = 142.59 (16.3469)
	+Neigh time (%) = 68.3275 (7.83323)
	+Comm time (%) = 75.956 (8.70778)
	+Outpt time (%) = 0.00318527 (0.000365167)
	+Other time (%) = 157.918 (18.1041)

	-Nlocal: 136.25 ave 141 max 132 min
	-Histogram: 1 1 1 1 0 0 2 1 0 1
	-Nghost: 4127.38 ave 4162 max 4089 min
	-Histogram: 1 0 1 0 1 1 2 0 1 1
	-Neighs: 48319.8 ave 52833 max 43021 min
	-Histogram: 1 1 1 0 0 0 1 2 1 1
	+Nlocal: 181.667 ave 198 max 165 min
	+Histogram: 1 1 0 1 0 0 1 0 1 1
	+Nghost: 4980.33 ave 5018 max 4934 min
	+Histogram: 1 0 0 1 0 0 3 0 0 1
	+Neighs: 67120.2 ave 77161 max 60922 min
	+Histogram: 2 0 1 0 1 1 0 0 0 1

	-Total # of neighbors = 386558
	-Ave neighs/atom = 354.64
	+Total # of neighbors = 402721
	+Ave neighs/atom = 369.469
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 20650
	-Dangerous builds = 3385
	+Neighbor list builds = 20601
	+Dangerous builds = 3238
	reset_timestep 0


	variable lambda equal ramp(0.0,1.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	-fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes

	variable dlambda equal 0.002
	variable minusdl equal -0.002
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.267099
	+ G vector (1/distance) = 0.26831
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0264126
	- estimated relative force accuracy = 7.95407e-05
	+ estimated absolute RMS force accuracy = 0.0252954
	+ estimated relative force accuracy = 7.61763e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/coul/long/soft lambda 2-3 7-8
	lj/cut/coul/long/soft lambda 3-3 4-4
	lj/cut/coul/long/soft lambda 4-4 6-6
	lj/cut/coul/long/soft lambda 5-6 7-8
	1-1 charge
	2-2 charge
	3-3 charge
	4-4 charge
	5-5 charge
	6-6 charge
	SHAKE stats (type/ave/delta) on step 0
	- 2 1.09006 5.9031e-06
	- 4 0.945049 0
	- 5 1.00005 1.04021e-05
	- 6 109.47 0.000867356
	-Memory usage per processor = 10.9645 Mbytes
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+Memory usage per processor = 10.4991 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3349.9815 KinEng = 629.9435 Temp = 290.8252
	-PotEng = -3979.9250 E_bond = 0.3799 E_angle = 4.0568
	-E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039
	-E_coul = 14685.6413 E_long = -19423.2161 Press = -343.1067
	-Volume = 11127.1908
	+TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991
	+Volume = 10656.4564
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.08991 7.5327e-07
	- 4 0.944922 0
	- 5 0.999919 5.34098e-06
	- 6 109.47 0.000593889
	----------------- Step 5000 ----- CPU = 13.3338 (sec) ----------------
	-TotEng = -3367.0094 KinEng = 658.1186 Temp = 303.8328
	-PotEng = -4025.1279 E_bond = 0.3682 E_angle = 2.5047
	-E_dihed = 0.6767 E_impro = 0.0000 E_vdwl = 751.4991
	-E_coul = 14646.3794 E_long = -19426.5560 Press = -324.1128
	-Volume = 10884.9370
	+ 2 1.09 1.16691e-07
	+ 4 0.945002 0
	+ 5 1 4.05557e-06
	+ 6 109.47 0.000387944
	+---------------- Step 5000 ----- CPU = 15.9317 (sec) ----------------
	+TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441
	+PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182
	+E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697
	+E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344
	+Volume = 10905.7013
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.08999 3.6602e-07
	- 4 0.94499 9.99201e-16
	- 5 0.99999 4.42136e-06
	- 6 109.47 0.000419496
	----------------- Step 10000 ----- CPU = 26.3853 (sec) ----------------
	-TotEng = -3304.7302 KinEng = 669.1837 Temp = 308.9412
	-PotEng = -3973.9139 E_bond = 0.5112 E_angle = 4.2009
	-E_dihed = 0.1893 E_impro = 0.0000 E_vdwl = 769.4051
	-E_coul = 14673.6410 E_long = -19421.8614 Press = -21.8893
	-Volume = 11213.1347
	+ 2 1.08994 1.64381e-06
	+ 4 0.94495 0
	+ 5 0.999949 1.06989e-05
	+ 6 109.47 0.000910004
	+---------------- Step 10000 ----- CPU = 31.6143 (sec) ----------------
	+TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438
	+PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950
	+E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234
	+E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212
	+Volume = 10962.9108
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09003 6.55285e-06
	- 4 0.945025 0
	- 5 1.00003 1.46379e-05
	- 6 109.47 0.0011569
	----------------- Step 15000 ----- CPU = 39.3255 (sec) ----------------
	-TotEng = -3377.9439 KinEng = 657.0820 Temp = 303.3542
	-PotEng = -4035.0260 E_bond = 0.2575 E_angle = 2.6867
	-E_dihed = 1.5389 E_impro = 0.0000 E_vdwl = 713.1342
	-E_coul = 14670.9711 E_long = -19423.6143 Press = -1251.2358
	-Volume = 10857.8825
	+ 2 1.09008 1.86073e-06
	+ 4 0.945068 0
	+ 5 1.00007 8.89863e-06
	+ 6 109.47 0.000816047
	+---------------- Step 15000 ----- CPU = 47.4599 (sec) ----------------
	+TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474
	+E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225
	+E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936
	+Volume = 11012.7669
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.09016 1.66282e-07
	- 4 0.94514 0
	- 5 1.00015 3.86277e-06
	- 6 109.47 0.000394832
	----------------- Step 20000 ----- CPU = 52.0427 (sec) ----------------
	-TotEng = -3309.5894 KinEng = 655.1364 Temp = 302.4560
	-PotEng = -3964.7258 E_bond = 0.6983 E_angle = 2.5896
	-E_dihed = 0.4510 E_impro = 0.0000 E_vdwl = 776.7621
	-E_coul = 14677.9050 E_long = -19423.1317 Press = 712.2255
	-Volume = 10813.9634
	+ 2 1.09004 3.16251e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.08834e-05
	+ 6 109.47 0.000869397
	+---------------- Step 20000 ----- CPU = 62.9682 (sec) ----------------
	+TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592
	+PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662
	+E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285
	+E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623
	+Volume = 10938.2476
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.08988 7.93707e-08
	- 4 0.944898 0
	- 5 0.999893 4.16719e-06
	- 6 109.47 0.00036787
	----------------- Step 25000 ----- CPU = 65.1197 (sec) ----------------
	-TotEng = -3320.8625 KinEng = 617.6993 Temp = 285.1724
	-PotEng = -3938.5618 E_bond = 1.3638 E_angle = 3.7712
	-E_dihed = 1.2324 E_impro = 0.0000 E_vdwl = 776.2210
	-E_coul = 14702.3542 E_long = -19423.5044 Press = 611.0249
	-Volume = 11020.3734
	+ 2 1.08998 1.75947e-06
	+ 4 0.944984 0
	+ 5 0.999983 1.04349e-05
	+ 6 109.47 0.00100037
	+---------------- Step 25000 ----- CPU = 78.4144 (sec) ----------------
	+TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116
	+PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117
	+E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811
	+E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392
	+Volume = 11251.0246
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.09 1.32126e-06
	- 4 0.944999 0
	- 5 1 9.88385e-06
	- 6 109.47 0.00103492
	----------------- Step 30000 ----- CPU = 79.2014 (sec) ----------------
	-TotEng = -3369.1702 KinEng = 638.4798 Temp = 294.7662
	-PotEng = -4007.6500 E_bond = 0.0932 E_angle = 4.5196
	-E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 818.0536
	-E_coul = 14593.6983 E_long = -19424.8246 Press = 1205.5251
	-Volume = 10827.5407
	+ 2 1.08997 1.00059e-06
	+ 4 0.944971 0
	+ 5 0.99997 6.25831e-06
	+ 6 109.47 0.000500862
	+---------------- Step 30000 ----- CPU = 95.4705 (sec) ----------------
	+TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783
	+PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840
	+E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172
	+Volume = 11283.1327
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08998 1.19804e-06
	- 4 0.944979 0
	- 5 0.999979 8.97123e-06
	- 6 109.47 0.00076058
	----------------- Step 35000 ----- CPU = 93.3236 (sec) ----------------
	-TotEng = -3379.7162 KinEng = 655.2712 Temp = 302.5182
	-PotEng = -4034.9874 E_bond = 1.6378 E_angle = 3.8656
	-E_dihed = 2.1845 E_impro = 0.0000 E_vdwl = 747.3162
	-E_coul = 14634.1493 E_long = -19424.1408 Press = -981.4141
	-Volume = 11080.3273
	+ 2 1.09005 6.61995e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.25046e-06
	+ 6 109.47 0.000356489
	+---------------- Step 35000 ----- CPU = 112.2878 (sec) ----------------
	+TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062
	+PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432
	+E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123
	+Volume = 10988.2184
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08987 2.64143e-06
	- 4 0.944884 0
	- 5 0.999878 8.6399e-06
	- 6 109.47 0.000867962
	----------------- Step 40000 ----- CPU = 107.0229 (sec) ----------------
	-TotEng = -3301.4324 KinEng = 679.4211 Temp = 313.6675
	-PotEng = -3980.8536 E_bond = 0.0007 E_angle = 2.7551
	-E_dihed = 1.3061 E_impro = 0.0000 E_vdwl = 857.1750
	-E_coul = 14580.5319 E_long = -19422.6223 Press = 1780.1079
	-Volume = 11086.3104
	+ 2 1.09001 3.49842e-06
	+ 4 0.945004 0
	+ 5 1.00001 1.45157e-05
	+ 6 109.47 0.000787296
	+---------------- Step 40000 ----- CPU = 129.1415 (sec) ----------------
	+TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355
	+PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303
	+E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012
	+E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673
	+Volume = 10677.3422
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08977 9.47121e-07
	- 4 0.944799 0
	- 5 0.999789 5.32752e-06
	- 6 109.47 0.000413831
	----------------- Step 45000 ----- CPU = 121.0607 (sec) ----------------
	-TotEng = -3346.3883 KinEng = 639.6528 Temp = 295.3077
	-PotEng = -3986.0411 E_bond = 0.2229 E_angle = 9.9131
	-E_dihed = 0.8806 E_impro = 0.0000 E_vdwl = 816.8732
	-E_coul = 14610.1287 E_long = -19424.0597 Press = 1179.3073
	-Volume = 10740.1899
	+ 2 1.09002 1.30825e-06
	+ 4 0.94502 0
	+ 5 1.00002 6.40943e-06
	+ 6 109.47 0.00058672
	+---------------- Step 45000 ----- CPU = 146.4496 (sec) ----------------
	+TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084
	+PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734
	+E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586
	+E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869
	+Volume = 10785.6085
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08987 2.41891e-06
	- 4 0.944891 0
	- 5 0.999884 5.52272e-06
	- 6 109.47 0.000479081
	----------------- Step 50000 ----- CPU = 135.5752 (sec) ----------------
	-TotEng = -3300.0229 KinEng = 659.8000 Temp = 304.6091
	-PotEng = -3959.8229 E_bond = 0.2121 E_angle = 7.9928
	-E_dihed = 1.6730 E_impro = 0.0000 E_vdwl = 740.0120
	-E_coul = 14711.1622 E_long = -19420.8751 Press = -472.9828
	-Volume = 11091.3912
	+ 2 1.09001 8.84108e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.02348e-06
	+ 6 109.47 0.000473291
	+---------------- Step 50000 ----- CPU = 163.5312 (sec) ----------------
	+TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230
	+PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033
	+E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576
	+E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696
	+Volume = 10885.5741
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09003 9.10601e-07
	- 4 0.945029 0
	- 5 1.00003 7.30943e-06
	- 6 109.47 0.000649002
	----------------- Step 55000 ----- CPU = 149.8010 (sec) ----------------
	-TotEng = -3389.9097 KinEng = 646.3473 Temp = 298.3983
	-PotEng = -4036.2570 E_bond = 1.9621 E_angle = 6.0600
	-E_dihed = 0.1418 E_impro = 0.0000 E_vdwl = 800.3762
	-E_coul = 14577.6848 E_long = -19422.4819 Press = 56.0359
	-Volume = 10944.0113
	+ 2 1.08997 2.96419e-06
	+ 4 0.944975 0
	+ 5 0.999973 5.95482e-06
	+ 6 109.47 0.000621854
	+---------------- Step 55000 ----- CPU = 180.7398 (sec) ----------------
	+TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308
	+PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487
	+E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032
	+E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626
	+Volume = 10851.4543
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.08996 1.76955e-06
	- 4 0.944962 0
	- 5 0.999962 8.41814e-06
	- 6 109.47 0.000648387
	----------------- Step 60000 ----- CPU = 164.6774 (sec) ----------------
	-TotEng = -3345.5731 KinEng = 638.1403 Temp = 294.6094
	-PotEng = -3983.7134 E_bond = 0.5224 E_angle = 7.1337
	-E_dihed = 0.7286 E_impro = 0.0000 E_vdwl = 790.7349
	-E_coul = 14641.8039 E_long = -19424.6369 Press = 570.5380
	-Volume = 11046.0948
	+ 2 1.0899 8.72362e-07
	+ 4 0.944911 0
	+ 5 0.999907 3.77517e-06
	+ 6 109.47 0.000384255
	+---------------- Step 60000 ----- CPU = 197.6926 (sec) ----------------
	+TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932
	+PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891
	+E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487
	+E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436
	+Volume = 10968.1202
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09001 5.0978e-06
	- 4 0.945012 0
	- 5 1.00001 8.82249e-06
	- 6 109.47 0.000708388
	----------------- Step 65000 ----- CPU = 179.2760 (sec) ----------------
	-TotEng = -3338.3430 KinEng = 675.3683 Temp = 311.7964
	-PotEng = -4013.7113 E_bond = 0.2003 E_angle = 6.6438
	-E_dihed = 0.5156 E_impro = 0.0000 E_vdwl = 750.8357
	-E_coul = 14653.7412 E_long = -19425.6478 Press = -143.5476
	-Volume = 10733.4739
	+ 2 1.08989 3.59017e-06
	+ 4 0.944904 0
	+ 5 0.999896 9.65934e-06
	+ 6 109.47 0.000982048
	+---------------- Step 65000 ----- CPU = 214.7049 (sec) ----------------
	+TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927
	+PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775
	+E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030
	+E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623
	+Volume = 11031.5386
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09009 9.76773e-07
	- 4 0.945074 0
	- 5 1.00008 6.28085e-06
	- 6 109.47 0.000512372
	----------------- Step 70000 ----- CPU = 193.7161 (sec) ----------------
	-TotEng = -3403.1704 KinEng = 619.3378 Temp = 285.9289
	-PotEng = -4022.5082 E_bond = 1.1459 E_angle = 5.2650
	-E_dihed = 0.1639 E_impro = 0.0000 E_vdwl = 810.9295
	-E_coul = 14583.8403 E_long = -19423.8527 Press = 244.1105
	-Volume = 11144.0274
	+ 2 1.08993 6.01376e-07
	+ 4 0.944935 0
	+ 5 0.999932 3.83762e-06
	+ 6 109.47 0.000456032
	+---------------- Step 70000 ----- CPU = 231.8896 (sec) ----------------
	+TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724
	+PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290
	+E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376
	+E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534
	+Volume = 10912.7477
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08991 8.54878e-07
	- 4 0.944923 0
	- 5 0.999918 4.97387e-06
	- 6 109.47 0.000488545
	----------------- Step 75000 ----- CPU = 208.1590 (sec) ----------------
	-TotEng = -3412.7652 KinEng = 622.7862 Temp = 287.5209
	-PotEng = -4035.5514 E_bond = 0.4715 E_angle = 4.1039
	-E_dihed = 1.8224 E_impro = 0.0000 E_vdwl = 760.9222
	-E_coul = 14623.3207 E_long = -19426.1921 Press = -226.1948
	-Volume = 10907.6145
	+ 2 1.08989 6.11709e-07
	+ 4 0.944901 0
	+ 5 0.999896 3.89425e-06
	+ 6 109.47 0.000438982
	+---------------- Step 75000 ----- CPU = 248.8577 (sec) ----------------
	+TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486
	+PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556
	+E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797
	+E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090
	+Volume = 11096.5196
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.08979 4.01122e-07
	- 4 0.944822 0
	- 5 0.999812 4.07019e-06
	- 6 109.47 0.000433517
	----------------- Step 80000 ----- CPU = 222.3717 (sec) ----------------
	-TotEng = -3321.9037 KinEng = 632.6400 Temp = 292.0701
	-PotEng = -3954.5437 E_bond = 0.2372 E_angle = 6.6562
	-E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 805.7304
	-E_coul = 14653.3100 E_long = -19420.6365 Press = 798.8204
	-Volume = 11019.6709
	+ 2 1.09016 4.7194e-06
	+ 4 0.945139 0
	+ 5 1.00015 8.41451e-06
	+ 6 109.47 0.000796936
	+---------------- Step 80000 ----- CPU = 265.9435 (sec) ----------------
	+TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083
	+PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704
	+E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205
	+E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852
	+Volume = 10962.8642
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09004 1.50125e-06
	- 4 0.945032 0
	- 5 1.00003 7.74274e-06
	- 6 109.47 0.000736443
	----------------- Step 85000 ----- CPU = 237.1361 (sec) ----------------
	-TotEng = -3327.5249 KinEng = 674.3297 Temp = 311.3169
	-PotEng = -4001.8546 E_bond = 1.8228 E_angle = 4.8734
	-E_dihed = 0.9654 E_impro = 0.0000 E_vdwl = 706.0917
	-E_coul = 14708.5880 E_long = -19424.1960 Press = -1220.1913
	-Volume = 11015.2082
	+ 2 1.08993 6.70224e-07
	+ 4 0.944942 0
	+ 5 0.999939 5.56685e-06
	+ 6 109.47 0.00040591
	+---------------- Step 85000 ----- CPU = 282.8263 (sec) ----------------
	+TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024
	+PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242
	+E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138
	+E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402
	+Volume = 11185.6646
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.08992 1.46764e-07
	- 4 0.944931 0
	- 5 0.999927 4.23949e-06
	- 6 109.47 0.000370094
	----------------- Step 90000 ----- CPU = 251.3779 (sec) ----------------
	-TotEng = -3422.8357 KinEng = 595.5166 Temp = 274.9314
	-PotEng = -4018.3523 E_bond = 0.1492 E_angle = 3.0575
	-E_dihed = 0.1449 E_impro = 0.0000 E_vdwl = 796.9992
	-E_coul = 14606.5490 E_long = -19425.2521 Press = 117.6579
	-Volume = 11093.4745
	+ 2 1.09006 2.06574e-06
	+ 4 0.945058 0
	+ 5 1.00006 6.66194e-06
	+ 6 109.47 0.000609314
	+---------------- Step 90000 ----- CPU = 299.3655 (sec) ----------------
	+TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274
	+PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948
	+E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886
	+E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002
	+Volume = 10932.8638
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.09013 2.55999e-06
	- 4 0.945113 0
	- 5 1.00012 8.6285e-06
	- 6 109.47 0.00102411
	----------------- Step 95000 ----- CPU = 265.6060 (sec) ----------------
	-TotEng = -3408.3083 KinEng = 637.2485 Temp = 294.1977
	-PotEng = -4045.5568 E_bond = 0.7850 E_angle = 6.6793
	-E_dihed = 1.1911 E_impro = 0.0000 E_vdwl = 808.0179
	-E_coul = 14563.0767 E_long = -19425.3069 Press = -231.7341
	-Volume = 11220.4986
	+ 2 1.09001 4.63326e-07
	+ 4 0.945007 0
	+ 5 1.00001 4.53606e-06
	+ 6 109.47 0.000359815
	+---------------- Step 95000 ----- CPU = 316.1121 (sec) ----------------
	+TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182
	+PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403
	+E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342
	+E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936
	+Volume = 11052.1964
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.08994 6.18296e-07
	- 4 0.94495 0
	- 5 0.999948 5.0433e-06
	- 6 109.47 0.000496404
	----------------- Step 100000 ----- CPU = 279.9305 (sec) ----------------
	-TotEng = -3323.1320 KinEng = 645.6243 Temp = 298.0646
	-PotEng = -3968.7563 E_bond = 2.2660 E_angle = 6.0670
	-E_dihed = 0.4837 E_impro = 0.0000 E_vdwl = 766.6265
	-E_coul = 14679.9421 E_long = -19424.1416 Press = 229.1437
	-Volume = 10837.9615
	+ 2 1.09013 2.57947e-06
	+ 4 0.945117 0
	+ 5 1.00012 6.34093e-06
	+ 6 109.47 0.000508259
	+---------------- Step 100000 ----- CPU = 332.6555 (sec) ----------------
	+TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012
	+PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351
	+E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254
	+E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435
	+Volume = 11000.2126
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.09 3.00078e-06
	- 4 0.945002 0
	- 5 1 9.0261e-06
	- 6 109.47 0.000714369
	----------------- Step 105000 ----- CPU = 293.9602 (sec) ----------------
	-TotEng = -3330.2460 KinEng = 674.0250 Temp = 311.1763
	-PotEng = -4004.2710 E_bond = 1.2080 E_angle = 2.4633
	-E_dihed = 0.1941 E_impro = 0.0000 E_vdwl = 731.3228
	-E_coul = 14682.8391 E_long = -19422.2983 Press = -661.3098
	-Volume = 10980.9073
	+ 2 1.08998 5.04982e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.71999e-06
	+ 6 109.47 0.000385072
	+---------------- Step 105000 ----- CPU = 349.4388 (sec) ----------------
	+TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471
	+PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652
	+E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362
	+E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487
	+Volume = 10914.2346
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.08994 4.50645e-06
	- 4 0.944945 0
	- 5 0.999948 1.51624e-05
	- 6 109.47 0.00124596
	----------------- Step 110000 ----- CPU = 307.7550 (sec) ----------------
	-TotEng = -3376.9283 KinEng = 657.5228 Temp = 303.5577
	-PotEng = -4034.4510 E_bond = 0.2162 E_angle = 3.1596
	-E_dihed = 0.4532 E_impro = 0.0000 E_vdwl = 764.9996
	-E_coul = 14618.0849 E_long = -19421.3645 Press = -289.4118
	-Volume = 10887.1876
	+ 2 1.09022 7.64171e-06
	+ 4 0.945194 0
	+ 5 1.0002 1.50723e-05
	+ 6 109.47 0.00112379
	+---------------- Step 110000 ----- CPU = 366.3498 (sec) ----------------
	+TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281
	+PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275
	+E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691
	+E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725
	+Volume = 10941.4517
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.08991 1.82336e-06
	- 4 0.944921 0
	- 5 0.999917 7.07411e-06
	- 6 109.47 0.00072341
	----------------- Step 115000 ----- CPU = 321.8384 (sec) ----------------
	-TotEng = -3399.3976 KinEng = 655.9347 Temp = 302.8245
	-PotEng = -4055.3323 E_bond = 0.3356 E_angle = 1.9301
	-E_dihed = 0.1305 E_impro = 0.0000 E_vdwl = 773.9684
	-E_coul = 14590.6943 E_long = -19422.3913 Press = -169.8635
	-Volume = 10948.4820
	+ 2 1.09004 1.68656e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.69742e-06
	+ 6 109.47 0.000552822
	+---------------- Step 115000 ----- CPU = 383.1183 (sec) ----------------
	+TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751
	+PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183
	+E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661
	+E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790
	+Volume = 11262.8944
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08995 1.16738e-06
	- 4 0.944956 0
	- 5 0.999955 1.00636e-05
	- 6 109.47 0.000878242
	----------------- Step 120000 ----- CPU = 336.2607 (sec) ----------------
	-TotEng = -3347.5869 KinEng = 653.4675 Temp = 301.6855
	-PotEng = -4001.0544 E_bond = 0.0287 E_angle = 3.3017
	-E_dihed = 0.1558 E_impro = 0.0000 E_vdwl = 736.5257
	-E_coul = 14681.8959 E_long = -19422.9623 Press = -308.5610
	-Volume = 10795.9143
	+ 2 1.09002 2.51126e-07
	+ 4 0.945018 0
	+ 5 1.00002 3.97181e-06
	+ 6 109.47 0.000372215
	+---------------- Step 120000 ----- CPU = 400.0715 (sec) ----------------
	+TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954
	+PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931
	+E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688
	+E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763
	+Volume = 10898.1399
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09 5.28614e-07
	- 4 0.945004 1.11022e-15
	- 5 1 4.5562e-06
	- 6 109.47 0.000506476
	----------------- Step 125000 ----- CPU = 350.3970 (sec) ----------------
	-TotEng = -3333.1647 KinEng = 629.8483 Temp = 290.7813
	-PotEng = -3963.0131 E_bond = 0.6199 E_angle = 4.4037
	-E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 733.8974
	-E_coul = 14720.6448 E_long = -19423.9439 Press = -273.7091
	-Volume = 10875.4127
	+ 2 1.08992 1.9666e-06
	+ 4 0.944933 0
	+ 5 0.99993 1.14579e-05
	+ 6 109.47 0.00112649
	+---------------- Step 125000 ----- CPU = 416.7375 (sec) ----------------
	+TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918
	+PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016
	+E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973
	+E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867
	+Volume = 11032.9837
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.08999 8.84055e-07
	- 4 0.94499 0
	- 5 0.99999 7.92794e-06
	- 6 109.47 0.000834904
	----------------- Step 130000 ----- CPU = 363.0139 (sec) ----------------
	-TotEng = -3368.3788 KinEng = 643.6382 Temp = 297.1476
	-PotEng = -4012.0169 E_bond = 0.4339 E_angle = 4.0493
	-E_dihed = 0.6161 E_impro = 0.0000 E_vdwl = 767.6054
	-E_coul = 14639.8243 E_long = -19424.5459 Press = -56.4722
	-Volume = 10998.3136
	+ 2 1.09 4.31605e-07
	+ 4 0.944999 0
	+ 5 1 4.10334e-06
	+ 6 109.47 0.000360378
	+---------------- Step 130000 ----- CPU = 432.0258 (sec) ----------------
	+TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473
	+PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579
	+E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891
	+Volume = 11050.2582
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.08999 1.69287e-06
	- 4 0.944995 0
	- 5 0.999996 6.6005e-06
	- 6 109.47 0.000522444
	----------------- Step 135000 ----- CPU = 376.5415 (sec) ----------------
	-TotEng = -3334.8612 KinEng = 666.4732 Temp = 307.6898
	-PotEng = -4001.3344 E_bond = 0.3300 E_angle = 3.1775
	-E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 714.5043
	-E_coul = 14706.2542 E_long = -19425.8572 Press = -1012.6053
	-Volume = 10876.9170
	+ 2 1.08993 1.0324e-07
	+ 4 0.944938 0
	+ 5 0.999936 4.00168e-06
	+ 6 109.47 0.000381482
	+---------------- Step 135000 ----- CPU = 447.2150 (sec) ----------------
	+TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658
	+PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455
	+E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773
	+E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211
	+Volume = 10812.5171
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.08992 2.31393e-07
	- 4 0.944934 0
	- 5 0.999932 4.50331e-06
	- 6 109.47 0.000408565
	----------------- Step 140000 ----- CPU = 389.9774 (sec) ----------------
	-TotEng = -3375.6025 KinEng = 631.5875 Temp = 291.5842
	-PotEng = -4007.1899 E_bond = 0.3895 E_angle = 5.4111
	-E_dihed = 1.9716 E_impro = 0.0000 E_vdwl = 771.5605
	-E_coul = 14637.1707 E_long = -19423.6935 Press = -277.8988
	-Volume = 11097.7234
	+ 2 1.08996 3.54364e-06
	+ 4 0.944971 0
	+ 5 0.999968 8.45291e-06
	+ 6 109.47 0.000834713
	+---------------- Step 140000 ----- CPU = 462.6304 (sec) ----------------
	+TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735
	+PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527
	+E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873
	+E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896
	+Volume = 11001.0612
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08998 1.44825e-06
	- 4 0.944983 0
	- 5 0.999982 5.39756e-06
	- 6 109.47 0.000465416
	----------------- Step 145000 ----- CPU = 403.2912 (sec) ----------------
	-TotEng = -3316.4671 KinEng = 657.2682 Temp = 303.4402
	-PotEng = -3973.7353 E_bond = 0.4904 E_angle = 2.1151
	-E_dihed = 3.5178 E_impro = 0.0000 E_vdwl = 795.0871
	-E_coul = 14649.3575 E_long = -19424.3032 Press = 1056.4997
	-Volume = 10861.8800
	+ 2 1.08987 2.52369e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.64735e-06
	+ 6 109.47 0.000540758
	+---------------- Step 145000 ----- CPU = 477.8022 (sec) ----------------
	+TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691
	+PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682
	+E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913
	+E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687
	+Volume = 10959.3654
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09003 2.29048e-06
	- 4 0.945027 0
	- 5 1.00003 6.02665e-06
	- 6 109.47 0.000444986
	----------------- Step 150000 ----- CPU = 416.3733 (sec) ----------------
	-TotEng = -3374.2097 KinEng = 606.6252 Temp = 280.0599
	-PotEng = -3980.8349 E_bond = 0.9950 E_angle = 5.0302
	-E_dihed = 0.9271 E_impro = 0.0000 E_vdwl = 835.2522
	-E_coul = 14601.0847 E_long = -19424.1241 Press = 1800.2130
	-Volume = 10730.2408
	+ 2 1.09006 5.05664e-06
	+ 4 0.945052 0
	+ 5 1.00006 1.293e-05
	+ 6 109.47 0.0010291
	+---------------- Step 150000 ----- CPU = 493.2629 (sec) ----------------
	+TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209
	+PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144
	+E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961
	+E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377
	+Volume = 11016.1851
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.08996 1.0058e-06
	- 4 0.944963 0
	- 5 0.999962 5.05448e-06
	- 6 109.47 0.000426555
	----------------- Step 155000 ----- CPU = 430.8619 (sec) ----------------
	-TotEng = -3324.7409 KinEng = 638.6693 Temp = 294.8537
	-PotEng = -3963.4102 E_bond = 1.1055 E_angle = 8.3802
	-E_dihed = 0.7497 E_impro = 0.0000 E_vdwl = 787.7007
	-E_coul = 14662.2931 E_long = -19423.6395 Press = 784.6157
	-Volume = 11021.5533
	+ 2 1.08998 7.34001e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.89451e-06
	+ 6 109.47 0.000459302
	+---------------- Step 155000 ----- CPU = 510.2190 (sec) ----------------
	+TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265
	+PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553
	+E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159
	+E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769
	+Volume = 10919.4180
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.09 1.3348e-06
	- 4 0.945 0
	- 5 1 8.91401e-06
	- 6 109.47 0.000579254
	----------------- Step 160000 ----- CPU = 444.8578 (sec) ----------------
	-TotEng = -3357.4589 KinEng = 649.9316 Temp = 300.0531
	-PotEng = -4007.3904 E_bond = 0.9339 E_angle = 3.0445
	-E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 766.9415
	-E_coul = 14646.9151 E_long = -19425.7941 Press = -223.9221
	-Volume = 10980.6345
	+ 2 1.08994 3.32403e-06
	+ 4 0.944948 0
	+ 5 0.999945 1.50659e-05
	+ 6 109.47 0.00111724
	+---------------- Step 160000 ----- CPU = 526.9492 (sec) ----------------
	+TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383
	+PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995
	+E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386
	+E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612
	+Volume = 10918.5435
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.0901 5.65219e-07
	- 4 0.945089 0
	- 5 1.00009 6.15989e-06
	- 6 109.47 0.000529016
	----------------- Step 165000 ----- CPU = 458.8859 (sec) ----------------
	-TotEng = -3271.7288 KinEng = 686.6664 Temp = 317.0124
	-PotEng = -3958.3953 E_bond = 0.6570 E_angle = 3.9499
	-E_dihed = 1.6839 E_impro = 0.0000 E_vdwl = 787.0412
	-E_coul = 14672.8185 E_long = -19424.5457 Press = 738.2271
	-Volume = 10979.3147
	+ 2 1.09017 8.56109e-07
	+ 4 0.945145 0
	+ 5 1.00015 8.97022e-06
	+ 6 109.47 0.000828983
	+---------------- Step 165000 ----- CPU = 543.8915 (sec) ----------------
	+TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298
	+PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412
	+E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348
	+E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327
	+Volume = 11089.0012
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09 1.55018e-06
	- 4 0.945004 0
	- 5 1 6.37754e-06
	- 6 109.47 0.000607328
	----------------- Step 170000 ----- CPU = 473.0380 (sec) ----------------
	-TotEng = -3356.8028 KinEng = 625.8245 Temp = 288.9236
	-PotEng = -3982.6273 E_bond = 1.5435 E_angle = 5.9769
	-E_dihed = 0.6372 E_impro = 0.0000 E_vdwl = 780.9653
	-E_coul = 14652.6684 E_long = -19424.4186 Press = 146.4277
	-Volume = 11103.7562
	+ 2 1.09012 7.76656e-08
	+ 4 0.9451 0
	+ 5 1.00011 3.52511e-06
	+ 6 109.47 0.00035189
	+---------------- Step 170000 ----- CPU = 560.8976 (sec) ----------------
	+TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704
	+PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143
	+E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619
	+E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841
	+Volume = 10949.8432
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.08995 2.12416e-06
	- 4 0.944953 0
	- 5 0.999951 1.0609e-05
	- 6 109.47 0.000784167
	----------------- Step 175000 ----- CPU = 487.2297 (sec) ----------------
	-TotEng = -3344.7965 KinEng = 678.4075 Temp = 313.1995
	-PotEng = -4023.2040 E_bond = 1.0614 E_angle = 6.5348
	-E_dihed = 1.2840 E_impro = 0.0000 E_vdwl = 775.4137
	-E_coul = 14618.0333 E_long = -19425.5313 Press = 82.0269
	-Volume = 11076.1239
	+ 2 1.09 3.78958e-06
	+ 4 0.945002 0
	+ 5 1 7.0714e-06
	+ 6 109.47 0.000609983
	+---------------- Step 175000 ----- CPU = 577.8933 (sec) ----------------
	+TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836
	+PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238
	+E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502
	+E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391
	+Volume = 11078.6247
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09015 3.6915e-07
	- 4 0.945131 0
	- 5 1.00014 3.70693e-06
	- 6 109.47 0.000341397
	----------------- Step 180000 ----- CPU = 501.4590 (sec) ----------------
	-TotEng = -3378.8152 KinEng = 614.9815 Temp = 283.9177
	-PotEng = -3993.7967 E_bond = 0.1318 E_angle = 5.9294
	-E_dihed = 0.9737 E_impro = 0.0000 E_vdwl = 753.2660
	-E_coul = 14669.4947 E_long = -19423.5924 Press = -377.7532
	-Volume = 11013.6192
	+ 2 1.08995 8.72771e-07
	+ 4 0.944957 0
	+ 5 0.999955 6.65685e-06
	+ 6 109.47 0.000439247
	+---------------- Step 180000 ----- CPU = 594.8071 (sec) ----------------
	+TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160
	+PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059
	+E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606
	+E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479
	+Volume = 11197.4867
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08979 4.43105e-06
	- 4 0.944819 0
	- 5 0.99981 1.09725e-05
	- 6 109.47 0.00082123
	----------------- Step 185000 ----- CPU = 515.6091 (sec) ----------------
	-TotEng = -3411.7401 KinEng = 596.4609 Temp = 275.3673
	-PotEng = -4008.2010 E_bond = 0.7635 E_angle = 4.2480
	-E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 769.3404
	-E_coul = 14640.3100 E_long = -19423.1663 Press = 78.5078
	-Volume = 10917.7691
	+ 2 1.08989 2.0052e-06
	+ 4 0.944909 0
	+ 5 0.999904 7.59828e-06
	+ 6 109.47 0.000628969
	+---------------- Step 185000 ----- CPU = 611.8546 (sec) ----------------
	+TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446
	+PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566
	+E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641
	+E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344
	+Volume = 10950.1690
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09008 5.4698e-07
	- 4 0.945068 0
	- 5 1.00007 4.38155e-06
	- 6 109.47 0.000404145
	----------------- Step 190000 ----- CPU = 530.0083 (sec) ----------------
	-TotEng = -3384.8559 KinEng = 642.1923 Temp = 296.4801
	-PotEng = -4027.0481 E_bond = 1.9860 E_angle = 5.3846
	-E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 795.4604
	-E_coul = 14592.9130 E_long = -19423.8935 Press = 98.2005
	-Volume = 10834.1162
	+ 2 1.08991 9.32209e-07
	+ 4 0.94492 0
	+ 5 0.999916 5.60512e-06
	+ 6 109.47 0.000508052
	+---------------- Step 190000 ----- CPU = 628.9127 (sec) ----------------
	+TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230
	+PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487
	+E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502
	+E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534
	+Volume = 11103.7764
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09003 3.59244e-07
	- 4 0.945023 0
	- 5 1.00002 3.82866e-06
	- 6 109.47 0.000432298
	----------------- Step 195000 ----- CPU = 544.6739 (sec) ----------------
	-TotEng = -3369.4419 KinEng = 612.0219 Temp = 282.5514
	-PotEng = -3981.4638 E_bond = 0.3500 E_angle = 2.6546
	-E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 741.0743
	-E_coul = 14700.0123 E_long = -19425.9600 Press = -540.2176
	-Volume = 11115.4759
	+ 2 1.08991 3.07379e-07
	+ 4 0.944918 0
	+ 5 0.999914 4.13258e-06
	+ 6 109.47 0.000400219
	+---------------- Step 195000 ----- CPU = 645.9005 (sec) ----------------
	+TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840
	+PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266
	+E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282
	+E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663
	+Volume = 10726.2703
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09007 1.24136e-07
	- 4 0.945058 0
	- 5 1.00006 3.76752e-06
	- 6 109.47 0.00036046
	----------------- Step 200000 ----- CPU = 558.9422 (sec) ----------------
	-TotEng = -3368.2201 KinEng = 606.6655 Temp = 280.0785
	-PotEng = -3974.8856 E_bond = 0.6393 E_angle = 3.8740
	-E_dihed = 0.3755 E_impro = 0.0000 E_vdwl = 739.5022
	-E_coul = 14704.9519 E_long = -19424.2285 Press = -779.2284
	-Volume = 11175.5620
	+ 2 1.08999 3.3115e-06
	+ 4 0.94499 0
	+ 5 0.999991 7.32347e-06
	+ 6 109.47 0.000647549
	+---------------- Step 200000 ----- CPU = 662.9468 (sec) ----------------
	+TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420
	+PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956
	+E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492
	+E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286
	+Volume = 10919.5678
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.0899 3.10023e-06
	- 4 0.944914 0
	- 5 0.99991 5.25185e-06
	- 6 109.47 0.000563387
	----------------- Step 205000 ----- CPU = 573.0566 (sec) ----------------
	-TotEng = -3407.5870 KinEng = 626.2247 Temp = 289.1084
	-PotEng = -4033.8117 E_bond = 0.5671 E_angle = 4.9589
	-E_dihed = 0.6503 E_impro = 0.0000 E_vdwl = 792.0938
	-E_coul = 14591.1328 E_long = -19423.2146 Press = 149.6075
	-Volume = 10936.8430
	+ 2 1.09 2.81024e-06
	+ 4 0.944997 0
	+ 5 1 1.07654e-05
	+ 6 109.47 0.00121095
	+---------------- Step 205000 ----- CPU = 680.0644 (sec) ----------------
	+TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957
	+PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343
	+E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796
	+E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444
	+Volume = 10916.2105
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.08972 4.54156e-07
	- 4 0.944754 0
	- 5 0.99974 4.26657e-06
	- 6 109.47 0.000372409
	----------------- Step 210000 ----- CPU = 587.2564 (sec) ----------------
	-TotEng = -3315.6591 KinEng = 633.8042 Temp = 292.6076
	-PotEng = -3949.4632 E_bond = 0.0550 E_angle = 4.0835
	-E_dihed = 0.2309 E_impro = 0.0000 E_vdwl = 768.9512
	-E_coul = 14700.3592 E_long = -19423.1431 Press = 549.4020
	-Volume = 10923.2484
	+ 2 1.09002 3.13349e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.03549e-06
	+ 6 109.47 0.000638552
	+---------------- Step 210000 ----- CPU = 697.2052 (sec) ----------------
	+TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823
	+PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551
	+E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601
	+E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427
	+Volume = 10937.2124
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.09015 8.18956e-07
	- 4 0.94513 0
	- 5 1.00014 6.58715e-06
	- 6 109.47 0.000530662
	----------------- Step 215000 ----- CPU = 601.3421 (sec) ----------------
	-TotEng = -3348.3285 KinEng = 671.8358 Temp = 310.1656
	-PotEng = -4020.1643 E_bond = 0.7842 E_angle = 3.7877
	-E_dihed = 1.3570 E_impro = 0.0000 E_vdwl = 722.4017
	-E_coul = 14675.0650 E_long = -19423.5599 Press = -829.7519
	-Volume = 10658.5334
	+ 2 1.08992 3.02027e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.92211e-06
	+ 6 109.47 0.000418437
	+---------------- Step 215000 ----- CPU = 714.0781 (sec) ----------------
	+TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115
	+PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600
	+E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910
	+E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429
	+Volume = 11021.7680
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.08986 1.75083e-06
	- 4 0.944881 0
	- 5 0.999876 1.01563e-05
	- 6 109.47 0.00136193
	----------------- Step 220000 ----- CPU = 614.7311 (sec) ----------------
	-TotEng = -3336.4331 KinEng = 674.7573 Temp = 311.5143
	-PotEng = -4011.1903 E_bond = 0.5746 E_angle = 3.1131
	-E_dihed = 1.0737 E_impro = 0.0000 E_vdwl = 781.4743
	-E_coul = 14625.7551 E_long = -19423.1811 Press = 19.2920
	-Volume = 10982.9195
	+ 2 1.09003 4.36421e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.19759e-06
	+ 6 109.47 0.000386422
	+---------------- Step 220000 ----- CPU = 730.9428 (sec) ----------------
	+TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640
	+PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466
	+E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237
	+Volume = 11160.2184
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09003 4.87518e-07
	- 4 0.945029 0
	- 5 1.00003 4.63552e-06
	- 6 109.47 0.000443515
	----------------- Step 225000 ----- CPU = 628.4520 (sec) ----------------
	-TotEng = -3321.9569 KinEng = 645.3232 Temp = 297.9256
	-PotEng = -3967.2802 E_bond = 0.1524 E_angle = 1.6991
	-E_dihed = 0.3986 E_impro = 0.0000 E_vdwl = 752.8422
	-E_coul = 14703.6794 E_long = -19426.0518 Press = 141.2741
	-Volume = 11027.2727
	+ 2 1.08991 1.71101e-06
	+ 4 0.94492 0
	+ 5 0.999916 7.25987e-06
	+ 6 109.47 0.000558929
	+---------------- Step 225000 ----- CPU = 747.2316 (sec) ----------------
	+TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266
	+PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364
	+E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649
	+E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643
	+Volume = 11217.3270
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08991 1.63749e-06
	- 4 0.944926 0
	- 5 0.999922 5.59503e-06
	- 6 109.47 0.000458562
	----------------- Step 230000 ----- CPU = 642.6200 (sec) ----------------
	-TotEng = -3346.8437 KinEng = 640.3805 Temp = 295.6437
	-PotEng = -3987.2242 E_bond = 0.4993 E_angle = 3.1500
	-E_dihed = 0.9622 E_impro = 0.0000 E_vdwl = 831.2181
	-E_coul = 14600.8298 E_long = -19423.8836 Press = 790.7127
	-Volume = 11275.4734
	+ 2 1.08994 2.83312e-07
	+ 4 0.944948 0
	+ 5 0.999946 4.97586e-06
	+ 6 109.47 0.000424647
	+---------------- Step 230000 ----- CPU = 763.7906 (sec) ----------------
	+TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463
	+PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630
	+E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273
	+E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569
	+Volume = 10996.8828
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08993 7.70971e-07
	- 4 0.94494 1.77636e-15
	- 5 0.999939 7.25555e-06
	- 6 109.47 0.000573413
	----------------- Step 235000 ----- CPU = 657.0153 (sec) ----------------
	-TotEng = -3359.5620 KinEng = 663.3836 Temp = 306.2635
	-PotEng = -4022.9455 E_bond = 0.6365 E_angle = 4.1221
	-E_dihed = 0.4453 E_impro = 0.0000 E_vdwl = 765.5045
	-E_coul = 14631.3427 E_long = -19424.9966 Press = -334.3567
	-Volume = 11089.9983
	+ 2 1.08994 8.5225e-07
	+ 4 0.944952 0
	+ 5 0.99995 8.39018e-06
	+ 6 109.47 0.00069453
	+---------------- Step 235000 ----- CPU = 780.3447 (sec) ----------------
	+TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419
	+PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564
	+E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958
	+E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632
	+Volume = 11104.4920
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09002 2.96297e-07
	- 4 0.945016 0
	- 5 1.00002 4.99319e-06
	- 6 109.47 0.000485689
	----------------- Step 240000 ----- CPU = 670.9107 (sec) ----------------
	-TotEng = -3362.4162 KinEng = 647.6714 Temp = 299.0096
	-PotEng = -4010.0876 E_bond = 1.4519 E_angle = 2.5452
	-E_dihed = 1.1934 E_impro = 0.0000 E_vdwl = 759.3343
	-E_coul = 14650.6863 E_long = -19425.2987 Press = -51.5821
	-Volume = 10972.7491
	+ 2 1.08998 1.90485e-06
	+ 4 0.944986 0
	+ 5 0.999986 7.70553e-06
	+ 6 109.47 0.000763395
	+---------------- Step 240000 ----- CPU = 797.5126 (sec) ----------------
	+TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362
	+PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384
	+E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760
	+Volume = 10935.4366
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08998 2.60779e-07
	- 4 0.944983 0
	- 5 0.999983 4.3588e-06
	- 6 109.47 0.000381878
	----------------- Step 245000 ----- CPU = 684.6254 (sec) ----------------
	-TotEng = -3367.3356 KinEng = 635.4447 Temp = 293.3649
	-PotEng = -4002.7803 E_bond = 0.9045 E_angle = 6.0785
	-E_dihed = 0.2995 E_impro = 0.0000 E_vdwl = 768.1057
	-E_coul = 14647.1116 E_long = -19425.2802 Press = 537.9255
	-Volume = 10769.5087
	+ 2 1.09002 8.28487e-07
	+ 4 0.945018 0
	+ 5 1.00002 7.43569e-06
	+ 6 109.47 0.000672992
	+---------------- Step 245000 ----- CPU = 814.3206 (sec) ----------------
	+TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940
	+PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285
	+E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912
	+E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068
	+Volume = 11000.2401
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.08996 2.20595e-06
	- 4 0.944956 0
	- 5 0.99996 1.05466e-05
	- 6 109.47 0.00100664
	----------------- Step 250000 ----- CPU = 698.0898 (sec) ----------------
	-TotEng = -3347.8394 KinEng = 654.6917 Temp = 302.2507
	-PotEng = -4002.5311 E_bond = 0.3812 E_angle = 3.7870
	-E_dihed = 0.1802 E_impro = 0.0000 E_vdwl = 833.9813
	-E_coul = 14585.6864 E_long = -19426.5472 Press = 1198.8835
	-Volume = 10914.3417
	+ 2 1.09011 7.86841e-07
	+ 4 0.945097 0
	+ 5 1.0001 5.99079e-06
	+ 6 109.47 0.000599695
	+---------------- Step 250000 ----- CPU = 830.8673 (sec) ----------------
	+TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438
	+PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902
	+E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579
	+E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735
	+Volume = 11044.7025
	SHAKE stats (type/ave/delta) on step 255000
	- 2 1.0899 1.56285e-06
	- 4 0.944914 0
	- 5 0.99991 4.29285e-06
	- 6 109.47 0.000474725
	----------------- Step 255000 ----- CPU = 710.3116 (sec) ----------------
	-TotEng = -3287.5389 KinEng = 673.3965 Temp = 310.8861
	-PotEng = -3960.9354 E_bond = 0.4095 E_angle = 3.4508
	-E_dihed = 2.2445 E_impro = 0.0000 E_vdwl = 777.9654
	-E_coul = 14679.5775 E_long = -19424.5831 Press = 892.5834
	-Volume = 10733.1404
	+ 2 1.09 1.98754e-06
	+ 4 0.945003 0
	+ 5 1 6.59113e-06
	+ 6 109.47 0.000661247
	+---------------- Step 255000 ----- CPU = 846.3784 (sec) ----------------
	+TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276
	+PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255
	+E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260
	+Volume = 10900.7920
	SHAKE stats (type/ave/delta) on step 260000
	- 2 1.0899 2.39285e-06
	- 4 0.944914 0
	- 5 0.999909 1.31447e-05
	- 6 109.47 0.00102741
	----------------- Step 260000 ----- CPU = 722.9378 (sec) ----------------
	-TotEng = -3308.2644 KinEng = 637.2134 Temp = 294.1815
	-PotEng = -3945.4779 E_bond = 0.7004 E_angle = 4.7143
	-E_dihed = 1.1539 E_impro = 0.0000 E_vdwl = 754.9067
	-E_coul = 14713.1319 E_long = -19420.0852 Press = -148.4686
	-Volume = 11088.7758
	+ 2 1.09001 1.85913e-06
	+ 4 0.945007 0
	+ 5 1.00001 6.45621e-06
	+ 6 109.47 0.000713545
	+---------------- Step 260000 ----- CPU = 861.8043 (sec) ----------------
	+TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724
	+PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551
	+E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610
	+E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822
	+Volume = 10889.1580
	SHAKE stats (type/ave/delta) on step 265000
	- 2 1.09016 6.42304e-06
	- 4 0.945138 0
	- 5 1.00015 1.209e-05
	- 6 109.47 0.00125078
	----------------- Step 265000 ----- CPU = 735.5696 (sec) ----------------
	-TotEng = -3333.7438 KinEng = 676.1184 Temp = 312.1427
	-PotEng = -4009.8622 E_bond = 0.1596 E_angle = 2.0843
	-E_dihed = 0.1300 E_impro = 0.0000 E_vdwl = 745.2285
	-E_coul = 14666.4723 E_long = -19423.9370 Press = -489.6098
	-Volume = 10944.7009
	+ 2 1.09002 2.9274e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.46104e-06
	+ 6 109.47 0.000685486
	+---------------- Step 265000 ----- CPU = 877.1671 (sec) ----------------
	+TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498
	+PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307
	+E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839
	+E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071
	+Volume = 10918.2729
	SHAKE stats (type/ave/delta) on step 270000
	- 2 1.08985 1.24893e-06
	- 4 0.94487 0
	- 5 0.999864 6.20117e-06
	- 6 109.47 0.000543715
	----------------- Step 270000 ----- CPU = 748.3656 (sec) ----------------
	-TotEng = -3286.1862 KinEng = 658.3531 Temp = 303.9410
	-PotEng = -3944.5393 E_bond = 0.0078 E_angle = 5.5665
	-E_dihed = 1.8177 E_impro = 0.0000 E_vdwl = 769.6539
	-E_coul = 14700.7568 E_long = -19422.3419 Press = 928.5623
	-Volume = 10647.5888
	+ 2 1.08999 5.70551e-07
	+ 4 0.94499 0
	+ 5 0.999991 4.13334e-06
	+ 6 109.47 0.000370824
	+---------------- Step 270000 ----- CPU = 892.4463 (sec) ----------------
	+TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026
	+PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283
	+E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898
	+E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490
	+Volume = 11046.7120
	SHAKE stats (type/ave/delta) on step 275000
	- 2 1.09 6.42522e-07
	- 4 0.945003 0
	- 5 1 4.53304e-06
	- 6 109.47 0.000390055
	----------------- Step 275000 ----- CPU = 760.9428 (sec) ----------------
	-TotEng = -3298.4228 KinEng = 666.6421 Temp = 307.7678
	-PotEng = -3965.0649 E_bond = 0.4264 E_angle = 5.5729
	-E_dihed = 1.1816 E_impro = 0.0000 E_vdwl = 725.9212
	-E_coul = 14727.3371 E_long = -19425.5040 Press = -1216.0912
	-Volume = 11407.7429
	+ 2 1.09007 5.2832e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.83014e-06
	+ 6 109.47 0.000376957
	+---------------- Step 275000 ----- CPU = 907.8968 (sec) ----------------
	+TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565
	+PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462
	+Volume = 11078.5899
	SHAKE stats (type/ave/delta) on step 280000
	- 2 1.09001 7.48893e-07
	- 4 0.945009 0
	- 5 1.00001 5.59293e-06
	- 6 109.47 0.000510291
	----------------- Step 280000 ----- CPU = 774.5706 (sec) ----------------
	-TotEng = -3322.3239 KinEng = 660.6655 Temp = 305.0086
	-PotEng = -3982.9895 E_bond = 2.1038 E_angle = 3.5420
	-E_dihed = 0.5793 E_impro = 0.0000 E_vdwl = 754.3665
	-E_coul = 14679.2307 E_long = -19422.8117 Press = -18.6922
	-Volume = 11001.9122
	+ 2 1.09006 3.10544e-06
	+ 4 0.945055 0
	+ 5 1.00006 1.08457e-05
	+ 6 109.47 0.000868875
	+---------------- Step 280000 ----- CPU = 924.5173 (sec) ----------------
	+TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104
	+PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868
	+E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517
	+E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138
	+Volume = 10974.0804
	SHAKE stats (type/ave/delta) on step 285000
	- 2 1.09015 1.3193e-06
	- 4 0.945131 0
	- 5 1.00014 4.5379e-06
	- 6 109.47 0.000522307
	----------------- Step 285000 ----- CPU = 788.1360 (sec) ----------------
	-TotEng = -3370.6317 KinEng = 647.6780 Temp = 299.0127
	-PotEng = -4018.3097 E_bond = 1.4887 E_angle = 4.8756
	-E_dihed = 0.4294 E_impro = 0.0000 E_vdwl = 717.7238
	-E_coul = 14680.3674 E_long = -19423.1948 Press = -990.5482
	-Volume = 10764.1555
	+ 2 1.08987 2.6457e-06
	+ 4 0.944883 0
	+ 5 0.999878 8.03661e-06
	+ 6 109.47 0.000695007
	+---------------- Step 285000 ----- CPU = 941.0660 (sec) ----------------
	+TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109
	+PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615
	+E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026
	+E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370
	+Volume = 11022.3972
	SHAKE stats (type/ave/delta) on step 290000
	- 2 1.09017 9.10286e-07
	- 4 0.945145 0
	- 5 1.00015 4.90851e-06
	- 6 109.47 0.000402761
	----------------- Step 290000 ----- CPU = 801.4368 (sec) ----------------
	-TotEng = -3331.9387 KinEng = 659.1255 Temp = 304.2976
	-PotEng = -3991.0642 E_bond = 0.0762 E_angle = 7.0138
	-E_dihed = 0.7576 E_impro = 0.0000 E_vdwl = 779.6877
	-E_coul = 14645.8679 E_long = -19424.4674 Press = -196.4630
	-Volume = 11259.2116
	+ 2 1.09015 1.14126e-06
	+ 4 0.945127 0
	+ 5 1.00014 6.82178e-06
	+ 6 109.47 0.000698171
	+---------------- Step 290000 ----- CPU = 957.6254 (sec) ----------------
	+TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445
	+PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426
	+E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062
	+E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855
	+Volume = 11062.2758
	SHAKE stats (type/ave/delta) on step 295000
	- 2 1.08996 8.30155e-07
	- 4 0.944968 0
	- 5 0.999967 5.59981e-06
	- 6 109.47 0.000794501
	----------------- Step 295000 ----- CPU = 815.1969 (sec) ----------------
	-TotEng = -3366.4402 KinEng = 657.6451 Temp = 303.6142
	-PotEng = -4024.0853 E_bond = 0.8057 E_angle = 4.7255
	-E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 768.1397
	-E_coul = 14625.2581 E_long = -19423.2141 Press = -520.6622
	-Volume = 11033.3024
	+ 2 1.08997 3.67619e-06
	+ 4 0.944973 0
	+ 5 0.99997 1.04995e-05
	+ 6 109.47 0.000965328
	+---------------- Step 295000 ----- CPU = 974.4306 (sec) ----------------
	+TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778
	+PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867
	+E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392
	+E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528
	+Volume = 11065.2333
	SHAKE stats (type/ave/delta) on step 300000
	- 2 1.09005 2.03477e-06
	- 4 0.945041 0
	- 5 1.00004 7.53399e-06
	- 6 109.47 0.000927262
	----------------- Step 300000 ----- CPU = 828.5081 (sec) ----------------
	-TotEng = -3343.8905 KinEng = 639.8471 Temp = 295.3974
	-PotEng = -3983.7376 E_bond = 2.2612 E_angle = 3.0993
	-E_dihed = 1.5324 E_impro = 0.0000 E_vdwl = 757.8990
	-E_coul = 14676.2016 E_long = -19424.7310 Press = -90.5897
	-Volume = 10759.1839
	+ 2 1.08998 8.09089e-07
	+ 4 0.944979 0
	+ 5 0.99998 5.70657e-06
	+ 6 109.47 0.000685174
	+---------------- Step 300000 ----- CPU = 991.1747 (sec) ----------------
	+TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526
	+PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294
	+E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369
	+E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735
	+Volume = 10912.2964
	SHAKE stats (type/ave/delta) on step 305000
	- 2 1.09009 5.39966e-07
	- 4 0.945081 0
	- 5 1.00009 7.5038e-06
	- 6 109.47 0.000546481
	----------------- Step 305000 ----- CPU = 842.9049 (sec) ----------------
	-TotEng = -3303.7587 KinEng = 680.2045 Temp = 314.0291
	-PotEng = -3983.9632 E_bond = 1.2699 E_angle = 5.3445
	-E_dihed = 2.0766 E_impro = 0.0000 E_vdwl = 761.6066
	-E_coul = 14669.4176 E_long = -19423.6785 Press = 277.5992
	-Volume = 10745.2652
	+ 2 1.08994 1.50039e-06
	+ 4 0.944944 0
	+ 5 0.999942 4.6946e-06
	+ 6 109.47 0.000437557
	+---------------- Step 305000 ----- CPU = 1007.5895 (sec) ----------------
	+TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878
	+PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143
	+E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151
	+E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375
	+Volume = 11012.2435
	SHAKE stats (type/ave/delta) on step 310000
	- 2 1.08991 5.08067e-06
	- 4 0.944927 0
	- 5 0.999921 1.0601e-05
	- 6 109.47 0.000802162
	----------------- Step 310000 ----- CPU = 856.8776 (sec) ----------------
	-TotEng = -3379.8763 KinEng = 685.3580 Temp = 316.4084
	-PotEng = -4065.2343 E_bond = 1.0356 E_angle = 2.9506
	-E_dihed = 0.1539 E_impro = 0.0000 E_vdwl = 823.9918
	-E_coul = 14531.9472 E_long = -19425.3134 Press = 805.4702
	-Volume = 10971.0150
	+ 2 1.09 9.51727e-07
	+ 4 0.944998 0
	+ 5 1 6.53716e-06
	+ 6 109.47 0.000653634
	+---------------- Step 310000 ----- CPU = 1023.9180 (sec) ----------------
	+TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701
	+PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512
	+E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826
	+E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177
	+Volume = 10785.0379
	SHAKE stats (type/ave/delta) on step 315000
	- 2 1.08999 3.64082e-06
	- 4 0.944993 0
	- 5 0.999993 1.18224e-05
	- 6 109.47 0.000815624
	----------------- Step 315000 ----- CPU = 870.3995 (sec) ----------------
	-TotEng = -3406.9594 KinEng = 634.5240 Temp = 292.9399
	-PotEng = -4041.4834 E_bond = 0.3754 E_angle = 2.6054
	-E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 792.0932
	-E_coul = 14585.1214 E_long = -19422.1152 Press = 398.0680
	-Volume = 10746.7470
	+ 2 1.08996 3.65023e-06
	+ 4 0.944968 0
	+ 5 0.999967 1.06647e-05
	+ 6 109.47 0.000911396
	+---------------- Step 315000 ----- CPU = 1040.4542 (sec) ----------------
	+TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762
	+PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462
	+E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509
	+E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048
	+Volume = 10867.8484
	SHAKE stats (type/ave/delta) on step 320000
	- 2 1.09001 4.06796e-07
	- 4 0.945006 0
	- 5 1.00001 4.60523e-06
	- 6 109.47 0.000403182
	----------------- Step 320000 ----- CPU = 883.4391 (sec) ----------------
	-TotEng = -3339.2624 KinEng = 668.8794 Temp = 308.8007
	-PotEng = -4008.1418 E_bond = 0.0804 E_angle = 4.3030
	-E_dihed = 0.4231 E_impro = 0.0000 E_vdwl = 825.3205
	-E_coul = 14586.0994 E_long = -19424.3682 Press = 835.5836
	-Volume = 11158.0547
	+ 2 1.09006 6.72442e-07
	+ 4 0.945055 0
	+ 5 1.00006 4.45972e-06
	+ 6 109.47 0.000437223
	+---------------- Step 320000 ----- CPU = 1057.0403 (sec) ----------------
	+TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120
	+PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228
	+E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171
	+E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701
	+Volume = 10985.0244
	SHAKE stats (type/ave/delta) on step 325000
	- 2 1.08995 4.49891e-07
	- 4 0.944953 0
	- 5 0.999951 6.06318e-06
	- 6 109.47 0.000406907
	----------------- Step 325000 ----- CPU = 896.9399 (sec) ----------------
	-TotEng = -3285.9715 KinEng = 699.0452 Temp = 322.7273
	-PotEng = -3985.0167 E_bond = 0.6191 E_angle = 2.3884
	-E_dihed = 1.3109 E_impro = 0.0000 E_vdwl = 751.8455
	-E_coul = 14683.2370 E_long = -19424.4177 Press = -311.1772
	-Volume = 11166.3134
	+ 2 1.08992 2.70292e-06
	+ 4 0.944934 0
	+ 5 0.999931 1.52959e-05
	+ 6 109.47 0.00125836
	+---------------- Step 325000 ----- CPU = 1073.6025 (sec) ----------------
	+TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211
	+PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162
	+E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479
	+E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301
	+Volume = 10992.3907
	SHAKE stats (type/ave/delta) on step 330000
	- 2 1.08997 1.13376e-06
	- 4 0.944975 0
	- 5 0.999971 1.2315e-05
	- 6 109.47 0.00109613
	----------------- Step 330000 ----- CPU = 911.5080 (sec) ----------------
	-TotEng = -3361.4410 KinEng = 661.3138 Temp = 305.3079
	-PotEng = -4022.7547 E_bond = 0.3778 E_angle = 4.9670
	-E_dihed = 0.4987 E_impro = 0.0000 E_vdwl = 818.5511
	-E_coul = 14576.7212 E_long = -19423.8705 Press = 529.8082
	-Volume = 11149.5560
	+ 2 1.09003 5.08815e-06
	+ 4 0.945035 0
	+ 5 1.00003 9.80196e-06
	+ 6 109.47 0.000961528
	+---------------- Step 330000 ----- CPU = 1090.7607 (sec) ----------------
	+TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316
	+PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856
	+E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744
	+E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497
	+Volume = 10951.1988
	SHAKE stats (type/ave/delta) on step 335000
	- 2 1.08998 1.70748e-06
	- 4 0.944981 0
	- 5 0.99998 4.79929e-06
	- 6 109.47 0.000553061
	----------------- Step 335000 ----- CPU = 925.0737 (sec) ----------------
	-TotEng = -3270.9078 KinEng = 679.9893 Temp = 313.9298
	-PotEng = -3950.8971 E_bond = 0.3655 E_angle = 2.3129
	-E_dihed = 0.0471 E_impro = 0.0000 E_vdwl = 715.4335
	-E_coul = 14755.1204 E_long = -19424.1765 Press = -275.3930
	-Volume = 10919.2615
	+ 2 1.09002 4.75927e-07
	+ 4 0.945022 0
	+ 5 1.00002 6.28748e-06
	+ 6 109.47 0.000406518
	+---------------- Step 335000 ----- CPU = 1108.0853 (sec) ----------------
	+TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734
	+PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474
	+E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000
	+E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823
	+Volume = 11015.7734
	SHAKE stats (type/ave/delta) on step 340000
	- 2 1.09005 3.56521e-06
	- 4 0.945047 0
	- 5 1.00005 1.15958e-05
	- 6 109.47 0.000950853
	----------------- Step 340000 ----- CPU = 938.7333 (sec) ----------------
	-TotEng = -3397.6994 KinEng = 586.2884 Temp = 270.6710
	-PotEng = -3983.9877 E_bond = 0.1408 E_angle = 4.0367
	-E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 740.3977
	-E_coul = 14693.5591 E_long = -19423.4344 Press = -331.3834
	-Volume = 10838.9085
	+ 2 1.09006 1.54529e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.35565e-06
	+ 6 109.47 0.000585033
	+---------------- Step 340000 ----- CPU = 1124.8490 (sec) ----------------
	+TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012
	+PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863
	+E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328
	+E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061
	+Volume = 10888.6457
	SHAKE stats (type/ave/delta) on step 345000
	- 2 1.0899 1.375e-06
	- 4 0.944916 0
	- 5 0.999912 7.13393e-06
	- 6 109.47 0.000688664
	----------------- Step 345000 ----- CPU = 952.5219 (sec) ----------------
	-TotEng = -3341.7842 KinEng = 661.1330 Temp = 305.2245
	-PotEng = -4002.9173 E_bond = 0.2310 E_angle = 5.9512
	-E_dihed = 0.2599 E_impro = 0.0000 E_vdwl = 763.9499
	-E_coul = 14649.4744 E_long = -19422.7838 Press = -67.4670
	-Volume = 10997.1784
	+ 2 1.08998 1.25595e-06
	+ 4 0.944978 0
	+ 5 0.999978 1.26829e-05
	+ 6 109.47 0.00101169
	+---------------- Step 345000 ----- CPU = 1142.0190 (sec) ----------------
	+TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900
	+PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017
	+E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206
	+E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896
	+Volume = 10796.4514
	SHAKE stats (type/ave/delta) on step 350000
	- 2 1.08981 3.36224e-06
	- 4 0.944831 0
	- 5 0.999822 5.78744e-06
	- 6 109.47 0.000551741
	----------------- Step 350000 ----- CPU = 966.2755 (sec) ----------------
	-TotEng = -3325.9057 KinEng = 645.5769 Temp = 298.0427
	-PotEng = -3971.4826 E_bond = 0.3137 E_angle = 7.1740
	-E_dihed = 0.3488 E_impro = 0.0000 E_vdwl = 774.9491
	-E_coul = 14668.4528 E_long = -19422.7211 Press = 698.1351
	-Volume = 10938.3950
	+ 2 1.09002 1.25205e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.44259e-06
	+ 6 109.47 0.00082914
	+---------------- Step 350000 ----- CPU = 1158.9371 (sec) ----------------
	+TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457
	+PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733
	+E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224
	+E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537
	+Volume = 11028.2807
	SHAKE stats (type/ave/delta) on step 355000
	- 2 1.09004 3.19808e-06
	- 4 0.945037 0
	- 5 1.00004 1.13945e-05
	- 6 109.47 0.00111503
	----------------- Step 355000 ----- CPU = 979.8577 (sec) ----------------
	-TotEng = -3388.7219 KinEng = 631.2230 Temp = 291.4159
	-PotEng = -4019.9449 E_bond = 0.0335 E_angle = 1.9123
	-E_dihed = 0.3291 E_impro = 0.0000 E_vdwl = 700.3259
	-E_coul = 14702.7395 E_long = -19425.2852 Press = -1626.6141
	-Volume = 11041.4494
	+ 2 1.09 1.80629e-07
	+ 4 0.945 0
	+ 5 1 4.26634e-06
	+ 6 109.47 0.000376597
	+---------------- Step 355000 ----- CPU = 1176.2247 (sec) ----------------
	+TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309
	+PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909
	+E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700
	+E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091
	+Volume = 10852.4519
	SHAKE stats (type/ave/delta) on step 360000
	- 2 1.08997 9.65498e-07
	- 4 0.944975 0
	- 5 0.999974 6.2514e-06
	- 6 109.47 0.000596489
	----------------- Step 360000 ----- CPU = 993.8164 (sec) ----------------
	-TotEng = -3366.3880 KinEng = 651.5460 Temp = 300.7984
	-PotEng = -4017.9340 E_bond = 0.0269 E_angle = 4.5577
	-E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 763.7455
	-E_coul = 14637.2807 E_long = -19423.7697 Press = -205.9024
	-Volume = 10935.3895
	+ 2 1.08985 2.82138e-07
	+ 4 0.944872 0
	+ 5 0.999865 4.91514e-06
	+ 6 109.47 0.000366172
	+---------------- Step 360000 ----- CPU = 1193.3060 (sec) ----------------
	+TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995
	+PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053
	+E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555
	+Volume = 11246.5807
	SHAKE stats (type/ave/delta) on step 365000
	- 2 1.09003 1.62868e-06
	- 4 0.945027 1.55431e-15
	- 5 1.00003 5.12272e-06
	- 6 109.47 0.000536875
	----------------- Step 365000 ----- CPU = 1007.6414 (sec) ----------------
	-TotEng = -3394.6641 KinEng = 610.7599 Temp = 281.9688
	-PotEng = -4005.4240 E_bond = 0.1743 E_angle = 2.9886
	-E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 754.9596
	-E_coul = 14663.1180 E_long = -19426.7361 Press = -259.9897
	-Volume = 10749.6855
	+ 2 1.08993 5.53595e-07
	+ 4 0.94494 0
	+ 5 0.999936 4.43332e-06
	+ 6 109.47 0.000426196
	+---------------- Step 365000 ----- CPU = 1210.3431 (sec) ----------------
	+TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454
	+PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394
	+E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514
	+E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169
	+Volume = 11129.3278
	SHAKE stats (type/ave/delta) on step 370000
	- 2 1.09001 6.49168e-07
	- 4 0.945006 0
	- 5 1.00001 4.24464e-06
	- 6 109.47 0.000441619
	----------------- Step 370000 ----- CPU = 1022.0635 (sec) ----------------
	-TotEng = -3350.0960 KinEng = 624.5206 Temp = 288.3216
	-PotEng = -3974.6166 E_bond = 1.8115 E_angle = 4.4752
	-E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 783.6136
	-E_coul = 14658.9193 E_long = -19423.6128 Press = 396.2697
	-Volume = 10953.3489
	+ 2 1.09001 1.86559e-08
	+ 4 0.945009 0
	+ 5 1.00001 3.63256e-06
	+ 6 109.47 0.000379764
	+---------------- Step 370000 ----- CPU = 1227.6984 (sec) ----------------
	+TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423
	+PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815
	+E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436
	+Volume = 11163.7208
	SHAKE stats (type/ave/delta) on step 375000
	- 2 1.08993 3.6728e-06
	- 4 0.94494 0
	- 5 0.999938 6.71868e-06
	- 6 109.47 0.000949787
	----------------- Step 375000 ----- CPU = 1036.3016 (sec) ----------------
	-TotEng = -3259.3804 KinEng = 681.8596 Temp = 314.7932
	-PotEng = -3941.2400 E_bond = 0.3335 E_angle = 5.3134
	-E_dihed = 0.2890 E_impro = 0.0000 E_vdwl = 752.3687
	-E_coul = 14721.5342 E_long = -19421.0789 Press = 751.1434
	-Volume = 10707.2303
	+ 2 1.09012 5.37509e-06
	+ 4 0.945099 0
	+ 5 1.00011 1.5414e-05
	+ 6 109.47 0.00142692
	+---------------- Step 375000 ----- CPU = 1244.7460 (sec) ----------------
	+TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014
	+PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515
	+E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086
	+E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573
	+Volume = 10935.1682
	SHAKE stats (type/ave/delta) on step 380000
	- 2 1.08992 4.89686e-07
	- 4 0.944935 0
	- 5 0.999932 4.18497e-06
	- 6 109.47 0.000415401
	----------------- Step 380000 ----- CPU = 1048.9112 (sec) ----------------
	-TotEng = -3352.6221 KinEng = 663.4913 Temp = 306.3132
	-PotEng = -4016.1135 E_bond = 0.0445 E_angle = 7.9476
	-E_dihed = 0.0712 E_impro = 0.0000 E_vdwl = 783.8758
	-E_coul = 14616.6096 E_long = -19424.6621 Press = 287.5725
	-Volume = 10905.9593
	+ 2 1.09001 1.98723e-06
	+ 4 0.945012 0
	+ 5 1.00001 5.77043e-06
	+ 6 109.47 0.000567456
	+---------------- Step 380000 ----- CPU = 1261.1075 (sec) ----------------
	+TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960
	+PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678
	+E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548
	+E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607
	+Volume = 11014.6187
	SHAKE stats (type/ave/delta) on step 385000
	- 2 1.08994 5.08309e-07
	- 4 0.944948 0
	- 5 0.999947 5.52528e-06
	- 6 109.47 0.000476888
	----------------- Step 385000 ----- CPU = 1061.3251 (sec) ----------------
	-TotEng = -3417.0640 KinEng = 630.8360 Temp = 291.2372
	-PotEng = -4047.8999 E_bond = 0.7004 E_angle = 2.2236
	-E_dihed = 0.1001 E_impro = 0.0000 E_vdwl = 770.1137
	-E_coul = 14599.1169 E_long = -19420.1547 Press = -366.5919
	-Volume = 10954.3382
	+ 2 1.09006 5.6377e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.21102e-06
	+ 6 109.47 0.000455656
	+---------------- Step 385000 ----- CPU = 1276.6184 (sec) ----------------
	+TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629
	+PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805
	+E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324
	+E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937
	+Volume = 10816.3090
	SHAKE stats (type/ave/delta) on step 390000
	- 2 1.0899 5.76724e-07
	- 4 0.944914 0
	- 5 0.99991 4.30495e-06
	- 6 109.47 0.000382198
	----------------- Step 390000 ----- CPU = 1073.5260 (sec) ----------------
	-TotEng = -3391.3279 KinEng = 627.6511 Temp = 289.7669
	-PotEng = -4018.9790 E_bond = 0.3025 E_angle = 5.0992
	-E_dihed = 0.3330 E_impro = 0.0000 E_vdwl = 784.5610
	-E_coul = 14614.1256 E_long = -19423.4003 Press = 92.8064
	-Volume = 10958.5125
	+ 2 1.09018 1.62122e-06
	+ 4 0.945156 0
	+ 5 1.00017 8.02257e-06
	+ 6 109.47 0.00063293
	+---------------- Step 390000 ----- CPU = 1292.2104 (sec) ----------------
	+TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060
	+PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158
	+E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703
	+Volume = 10733.9477
	SHAKE stats (type/ave/delta) on step 395000
	- 2 1.09002 1.13096e-06
	- 4 0.945016 0
	- 5 1.00002 6.64571e-06
	- 6 109.47 0.000616951
	----------------- Step 395000 ----- CPU = 1085.6498 (sec) ----------------
	-TotEng = -3418.3341 KinEng = 613.0442 Temp = 283.0233
	-PotEng = -4031.3783 E_bond = 2.3675 E_angle = 5.0049
	-E_dihed = 0.1556 E_impro = 0.0000 E_vdwl = 775.8000
	-E_coul = 14610.7718 E_long = -19425.4781 Press = -242.1845
	-Volume = 10744.9146
	+ 2 1.08998 1.24892e-06
	+ 4 0.944987 0
	+ 5 0.999987 8.4808e-06
	+ 6 109.47 0.000924938
	+---------------- Step 395000 ----- CPU = 1307.8297 (sec) ----------------
	+TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038
	+PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687
	+E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042
	+E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313
	+Volume = 10783.0021
	SHAKE stats (type/ave/delta) on step 400000
	- 2 1.09009 5.25454e-07
	- 4 0.945076 0
	- 5 1.00008 4.29759e-06
	- 6 109.47 0.000518304
	----------------- Step 400000 ----- CPU = 1097.9236 (sec) ----------------
	-TotEng = -3327.8595 KinEng = 682.3654 Temp = 315.0268
	-PotEng = -4010.2249 E_bond = 0.7537 E_angle = 2.5410
	-E_dihed = 1.2764 E_impro = 0.0000 E_vdwl = 776.1969
	-E_coul = 14631.9733 E_long = -19422.9663 Press = 451.9626
	-Volume = 10847.5835
	+ 2 1.08999 1.78232e-06
	+ 4 0.944986 0
	+ 5 0.99999 9.31467e-06
	+ 6 109.47 0.000717249
	+---------------- Step 400000 ----- CPU = 1323.4507 (sec) ----------------
	+TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501
	+PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452
	+E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963
	+Volume = 11007.4781
	SHAKE stats (type/ave/delta) on step 405000
	- 2 1.08986 3.1058e-07
	- 4 0.944882 0
	- 5 0.999876 4.28468e-06
	- 6 109.47 0.000368282
	----------------- Step 405000 ----- CPU = 1111.2262 (sec) ----------------
	-TotEng = -3381.0183 KinEng = 666.3934 Temp = 307.6530
	-PotEng = -4047.4117 E_bond = 1.9127 E_angle = 2.7291
	-E_dihed = 0.4929 E_impro = 0.0000 E_vdwl = 827.7339
	-E_coul = 14542.2359 E_long = -19422.5163 Press = 1256.3453
	-Volume = 10806.4669
	+ 2 1.08995 7.86173e-07
	+ 4 0.944956 0
	+ 5 0.999953 6.1362e-06
	+ 6 109.47 0.000798528
	+---------------- Step 405000 ----- CPU = 1340.3706 (sec) ----------------
	+TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245
	+PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385
	+E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244
	+E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630
	+Volume = 10921.8533
	SHAKE stats (type/ave/delta) on step 410000
	- 2 1.08995 1.79637e-07
	- 4 0.944959 0
	- 5 0.999957 3.96634e-06
	- 6 109.47 0.00036723
	----------------- Step 410000 ----- CPU = 1124.5350 (sec) ----------------
	-TotEng = -3438.1019 KinEng = 660.3256 Temp = 304.8517
	-PotEng = -4098.4274 E_bond = 0.3795 E_angle = 5.1459
	-E_dihed = 0.9197 E_impro = 0.0000 E_vdwl = 819.0138
	-E_coul = 14501.7377 E_long = -19425.6241 Press = -4.9669
	-Volume = 11114.3799
	+ 2 1.09 2.94514e-06
	+ 4 0.945003 0
	+ 5 1 1.1498e-05
	+ 6 109.47 0.000884869
	+---------------- Step 410000 ----- CPU = 1357.2545 (sec) ----------------
	+TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053
	+PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813
	+E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091
	+E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304
	+Volume = 11100.0668
	SHAKE stats (type/ave/delta) on step 415000
	- 2 1.0899 4.37939e-07
	- 4 0.94491 0
	- 5 0.999906 4.60602e-06
	- 6 109.47 0.000618121
	----------------- Step 415000 ----- CPU = 1138.1054 (sec) ----------------
	-TotEng = -3366.7815 KinEng = 644.6205 Temp = 297.6011
	-PotEng = -4011.4020 E_bond = 0.2704 E_angle = 3.6489
	-E_dihed = 0.2578 E_impro = 0.0000 E_vdwl = 749.9077
	-E_coul = 14658.3063 E_long = -19423.7930 Press = -457.7025
	-Volume = 10928.0755
	+ 2 1.08999 2.70297e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.57754e-06
	+ 6 109.47 0.000420682
	+---------------- Step 415000 ----- CPU = 1373.7274 (sec) ----------------
	+TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453
	+PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027
	+E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025
	+Volume = 10974.4323
	SHAKE stats (type/ave/delta) on step 420000
	- 2 1.09005 6.07916e-08
	- 4 0.945045 0
	- 5 1.00005 3.41969e-06
	- 6 109.47 0.00037349
	----------------- Step 420000 ----- CPU = 1151.6334 (sec) ----------------
	-TotEng = -3340.3825 KinEng = 656.5783 Temp = 303.1217
	-PotEng = -3996.9608 E_bond = 0.2088 E_angle = 3.4351
	-E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 740.3101
	-E_coul = 14679.6832 E_long = -19421.0331 Press = -560.8079
	-Volume = 11105.2162
	+ 2 1.08988 3.02825e-06
	+ 4 0.944897 0
	+ 5 0.999892 1.09295e-05
	+ 6 109.47 0.000688064
	+---------------- Step 420000 ----- CPU = 1390.1816 (sec) ----------------
	+TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239
	+PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351
	+E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464
	+E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774
	+Volume = 10848.4871
	SHAKE stats (type/ave/delta) on step 425000
	- 2 1.09005 2.39207e-07
	- 4 0.945044 0
	- 5 1.00005 5.03269e-06
	- 6 109.47 0.000506923
	----------------- Step 425000 ----- CPU = 1165.2644 (sec) ----------------
	-TotEng = -3391.3863 KinEng = 613.5296 Temp = 283.2475
	-PotEng = -4004.9160 E_bond = 0.7659 E_angle = 3.9233
	-E_dihed = 1.2178 E_impro = 0.0000 E_vdwl = 751.4808
	-E_coul = 14660.6288 E_long = -19422.9325 Press = -627.0113
	-Volume = 11114.7965
	+ 2 1.08992 9.23941e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.60045e-06
	+ 6 109.47 0.000401773
	+---------------- Step 425000 ----- CPU = 1406.5208 (sec) ----------------
	+TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828
	+PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783
	+E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981
	+E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167
	+Volume = 10954.0083
	SHAKE stats (type/ave/delta) on step 430000
	- 2 1.09 2.54349e-07
	- 4 0.945004 0
	- 5 1.00001 3.82598e-06
	- 6 109.47 0.00035545
	----------------- Step 430000 ----- CPU = 1178.7863 (sec) ----------------
	-TotEng = -3275.8858 KinEng = 652.3998 Temp = 301.1926
	-PotEng = -3928.2856 E_bond = 0.1332 E_angle = 3.6232
	-E_dihed = 2.7025 E_impro = 0.0000 E_vdwl = 776.8148
	-E_coul = 14708.9182 E_long = -19420.4775 Press = 713.3029
	-Volume = 10967.2089
	+ 2 1.08992 9.86634e-07
	+ 4 0.944929 0
	+ 5 0.999926 6.69255e-06
	+ 6 109.47 0.000753852
	+---------------- Step 430000 ----- CPU = 1423.1384 (sec) ----------------
	+TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172
	+PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189
	+E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534
	+E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233
	+Volume = 11087.1366
	SHAKE stats (type/ave/delta) on step 435000
	- 2 1.08993 2.53015e-06
	- 4 0.94494 1.66533e-15
	- 5 0.999938 1.20782e-05
	- 6 109.47 0.000792126
	----------------- Step 435000 ----- CPU = 1192.8988 (sec) ----------------
	-TotEng = -3302.2803 KinEng = 652.9024 Temp = 301.4246
	-PotEng = -3955.1827 E_bond = 1.0661 E_angle = 3.6303
	-E_dihed = 0.9667 E_impro = 0.0000 E_vdwl = 755.8787
	-E_coul = 14705.4735 E_long = -19422.1980 Press = -215.3898
	-Volume = 11165.9066
	+ 2 1.09005 9.22498e-07
	+ 4 0.945048 0
	+ 5 1.00005 3.98188e-06
	+ 6 109.47 0.000378671
	+---------------- Step 435000 ----- CPU = 1439.8845 (sec) ----------------
	+TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360
	+PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476
	+E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648
	+E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863
	+Volume = 11016.3614
	SHAKE stats (type/ave/delta) on step 440000
	- 2 1.08992 9.65758e-07
	- 4 0.944934 1.66533e-15
	- 5 0.999931 8.98638e-06
	- 6 109.47 0.000761183
	----------------- Step 440000 ----- CPU = 1206.5905 (sec) ----------------
	-TotEng = -3348.2064 KinEng = 676.6062 Temp = 312.3679
	-PotEng = -4024.8126 E_bond = 0.0416 E_angle = 4.5902
	-E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 813.4394
	-E_coul = 14580.7968 E_long = -19425.0148 Press = 696.4884
	-Volume = 11022.9022
	+ 2 1.09007 1.92035e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.73912e-06
	+ 6 109.47 0.000541836
	+---------------- Step 440000 ----- CPU = 1456.8993 (sec) ----------------
	+TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360
	+PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253
	+E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450
	+E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688
	+Volume = 10974.6134
	SHAKE stats (type/ave/delta) on step 445000
	- 2 1.0899 9.588e-07
	- 4 0.944917 0
	- 5 0.999913 5.48396e-06
	- 6 109.47 0.000489463
	----------------- Step 445000 ----- CPU = 1220.1602 (sec) ----------------
	-TotEng = -3342.5750 KinEng = 670.1728 Temp = 309.3978
	-PotEng = -4012.7478 E_bond = 0.1825 E_angle = 2.1560
	-E_dihed = 0.7693 E_impro = 0.0000 E_vdwl = 800.3070
	-E_coul = 14607.4219 E_long = -19423.5845 Press = 353.5812
	-Volume = 11089.0442
	+ 2 1.08999 6.86282e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.84326e-06
	+ 6 109.47 0.000397279
	+---------------- Step 445000 ----- CPU = 1473.9578 (sec) ----------------
	+TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200
	+PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642
	+E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053
	+Volume = 11032.1531
	SHAKE stats (type/ave/delta) on step 450000
	- 2 1.08997 9.3799e-07
	- 4 0.944973 0
	- 5 0.999972 1.17433e-05
	- 6 109.47 0.00100945
	----------------- Step 450000 ----- CPU = 1233.8160 (sec) ----------------
	-TotEng = -3329.5778 KinEng = 649.9707 Temp = 300.0712
	-PotEng = -3979.5485 E_bond = 0.2809 E_angle = 1.2724
	-E_dihed = 0.5280 E_impro = 0.0000 E_vdwl = 753.6038
	-E_coul = 14688.9815 E_long = -19424.2152 Press = -369.8497
	-Volume = 11117.8664
	+ 2 1.09007 5.84743e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.12926e-06
	+ 6 109.47 0.00041451
	+---------------- Step 450000 ----- CPU = 1490.7974 (sec) ----------------
	+TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908
	+PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794
	+E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733
	+E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343
	+Volume = 11302.2190
	SHAKE stats (type/ave/delta) on step 455000
	- 2 1.08988 3.89849e-06
	- 4 0.944899 0
	- 5 0.999895 1.48105e-05
	- 6 109.47 0.00102008
	----------------- Step 455000 ----- CPU = 1247.8663 (sec) ----------------
	-TotEng = -3386.4709 KinEng = 621.4483 Temp = 286.9033
	-PotEng = -4007.9192 E_bond = 0.1669 E_angle = 1.7519
	-E_dihed = 0.6563 E_impro = 0.0000 E_vdwl = 725.8768
	-E_coul = 14689.2012 E_long = -19425.5723 Press = -487.5576
	-Volume = 10699.5613
	+ 2 1.09008 4.99408e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.52796e-06
	+ 6 109.47 0.000388855
	+---------------- Step 455000 ----- CPU = 1507.2979 (sec) ----------------
	+TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000
	+PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717
	+E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503
	+E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732
	+Volume = 10730.8503
	SHAKE stats (type/ave/delta) on step 460000
	- 2 1.08996 1.60252e-06
	- 4 0.944964 0
	- 5 0.999962 8.40114e-06
	- 6 109.47 0.000577104
	----------------- Step 460000 ----- CPU = 1262.0802 (sec) ----------------
	-TotEng = -3334.3828 KinEng = 642.6122 Temp = 296.6740
	-PotEng = -3976.9950 E_bond = 0.4544 E_angle = 3.2520
	-E_dihed = 0.0585 E_impro = 0.0000 E_vdwl = 726.8084
	-E_coul = 14713.6106 E_long = -19421.1789 Press = -896.5658
	-Volume = 11096.0937
	+ 2 1.08992 2.80942e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.28377e-06
	+ 6 109.47 0.000544064
	+---------------- Step 460000 ----- CPU = 1524.2099 (sec) ----------------
	+TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360
	+PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019
	+E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988
	+E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174
	+Volume = 10847.1326
	SHAKE stats (type/ave/delta) on step 465000
	- 2 1.09002 5.82515e-06
	- 4 0.945016 0
	- 5 1.00002 7.49803e-06
	- 6 109.47 0.00075768
	----------------- Step 465000 ----- CPU = 1276.2731 (sec) ----------------
	-TotEng = -3367.0444 KinEng = 661.7786 Temp = 305.5225
	-PotEng = -4028.8231 E_bond = 0.1165 E_angle = 1.5239
	-E_dihed = 0.0339 E_impro = 0.0000 E_vdwl = 741.4161
	-E_coul = 14652.2986 E_long = -19424.2121 Press = -179.1161
	-Volume = 10741.5285
	+ 2 1.08999 1.05813e-06
	+ 4 0.944993 0
	+ 5 0.999993 6.25213e-06
	+ 6 109.47 0.000608488
	+---------------- Step 465000 ----- CPU = 1540.9068 (sec) ----------------
	+TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371
	+PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460
	+E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878
	+E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552
	+Volume = 11050.3223
	SHAKE stats (type/ave/delta) on step 470000
	- 2 1.08998 3.05663e-06
	- 4 0.944986 4.44089e-16
	- 5 0.999986 6.68816e-06
	- 6 109.47 0.000654197
	----------------- Step 470000 ----- CPU = 1289.6898 (sec) ----------------
	-TotEng = -3389.9197 KinEng = 612.0802 Temp = 282.5783
	-PotEng = -4001.9999 E_bond = 0.5006 E_angle = 2.8326
	-E_dihed = 1.4865 E_impro = 0.0000 E_vdwl = 770.9955
	-E_coul = 14646.2900 E_long = -19424.1050 Press = 53.9154
	-Volume = 10806.1129
	+ 2 1.09003 1.48534e-07
	+ 4 0.945028 0
	+ 5 1.00003 4.23722e-06
	+ 6 109.47 0.00036118
	+---------------- Step 470000 ----- CPU = 1557.7012 (sec) ----------------
	+TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806
	+PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904
	+E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494
	+Volume = 11108.6487
	SHAKE stats (type/ave/delta) on step 475000
	- 2 1.09007 1.39859e-07
	- 4 0.945062 0
	- 5 1.00007 4.55428e-06
	- 6 109.47 0.000476495
	----------------- Step 475000 ----- CPU = 1303.2478 (sec) ----------------
	-TotEng = -3350.0890 KinEng = 654.1859 Temp = 302.0172
	-PotEng = -4004.2750 E_bond = 1.1525 E_angle = 2.0695
	-E_dihed = 1.4381 E_impro = 0.0000 E_vdwl = 765.0797
	-E_coul = 14649.4455 E_long = -19423.4603 Press = -7.3744
	-Volume = 10960.3397
	+ 2 1.09012 1.55229e-06
	+ 4 0.945106 0
	+ 5 1.00011 6.98612e-06
	+ 6 109.47 0.000497148
	+---------------- Step 475000 ----- CPU = 1574.3278 (sec) ----------------
	+TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460
	+PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121
	+E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181
	+E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480
	+Volume = 10983.3310
	SHAKE stats (type/ave/delta) on step 480000
	- 2 1.08993 1.17907e-06
	- 4 0.944939 0
	- 5 0.999936 6.03869e-06
	- 6 109.47 0.000531638
	----------------- Step 480000 ----- CPU = 1317.1297 (sec) ----------------
	-TotEng = -3292.2331 KinEng = 637.1215 Temp = 294.1391
	-PotEng = -3929.3547 E_bond = 0.4588 E_angle = 2.7736
	-E_dihed = 0.3505 E_impro = 0.0000 E_vdwl = 742.3282
	-E_coul = 14747.7986 E_long = -19423.0644 Press = 204.2037
	-Volume = 10975.2421
	+ 2 1.08991 5.88478e-06
	+ 4 0.944918 0
	+ 5 0.999914 8.38446e-06
	+ 6 109.47 0.00121694
	+---------------- Step 480000 ----- CPU = 1590.9494 (sec) ----------------
	+TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815
	+PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930
	+E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632
	+E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777
	+Volume = 10704.6601
	SHAKE stats (type/ave/delta) on step 485000
	- 2 1.09 7.02542e-07
	- 4 0.945 0
	- 5 1 6.78767e-06
	- 6 109.47 0.000514182
	----------------- Step 485000 ----- CPU = 1330.8873 (sec) ----------------
	-TotEng = -3386.7545 KinEng = 633.7881 Temp = 292.6002
	-PotEng = -4020.5427 E_bond = 0.3011 E_angle = 3.7129
	-E_dihed = 1.3400 E_impro = 0.0000 E_vdwl = 715.6647
	-E_coul = 14680.3336 E_long = -19421.8950 Press = -1074.5552
	-Volume = 10917.0546
	+ 2 1.08987 7.05395e-06
	+ 4 0.944885 0
	+ 5 0.999879 6.28554e-06
	+ 6 109.47 0.000553934
	+---------------- Step 485000 ----- CPU = 1607.6862 (sec) ----------------
	+TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748
	+PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989
	+E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911
	+Volume = 10899.4396
	SHAKE stats (type/ave/delta) on step 490000
	- 2 1.09009 1.25737e-06
	- 4 0.945082 0
	- 5 1.00008 1.09464e-05
	- 6 109.47 0.00108256
	----------------- Step 490000 ----- CPU = 1344.9200 (sec) ----------------
	-TotEng = -3385.1845 KinEng = 632.7906 Temp = 292.1396
	-PotEng = -4017.9751 E_bond = 0.4098 E_angle = 3.2725
	-E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 782.2863
	-E_coul = 14620.2523 E_long = -19424.5620 Press = -203.9293
	-Volume = 11134.7522
	+ 2 1.09002 2.62939e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.36769e-05
	+ 6 109.47 0.00110471
	+---------------- Step 490000 ----- CPU = 1624.4574 (sec) ----------------
	+TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057
	+PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128
	+E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540
	+E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295
	+Volume = 10922.1603
	SHAKE stats (type/ave/delta) on step 495000
	- 2 1.09013 1.4761e-06
	- 4 0.94511 0
	- 5 1.00012 6.25228e-06
	- 6 109.47 0.000712223
	----------------- Step 495000 ----- CPU = 1358.4286 (sec) ----------------
	-TotEng = -3324.8564 KinEng = 652.4906 Temp = 301.2345
	-PotEng = -3977.3470 E_bond = 0.4914 E_angle = 4.3078
	-E_dihed = 0.5650 E_impro = 0.0000 E_vdwl = 759.1505
	-E_coul = 14681.8705 E_long = -19423.7321 Press = 59.3762
	-Volume = 10941.2689
	+ 2 1.09014 2.30345e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.64334e-06
	+ 6 109.47 0.000577606
	+---------------- Step 495000 ----- CPU = 1641.1562 (sec) ----------------
	+TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116
	+PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728
	+E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767
	+E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498
	+Volume = 11020.7252
	SHAKE stats (type/ave/delta) on step 500000
	- 2 1.08999 2.01642e-06
	- 4 0.944987 2.22045e-16
	- 5 0.999987 8.76571e-06
	- 6 109.47 0.000699194
	----------------- Step 500000 ----- CPU = 1372.3706 (sec) ----------------
	-TotEng = -3340.4691 KinEng = 652.4025 Temp = 301.1938
	-PotEng = -3992.8716 E_bond = 1.6997 E_angle = 2.7591
	-E_dihed = 0.1088 E_impro = 0.0000 E_vdwl = 765.7357
	-E_coul = 14661.1644 E_long = -19424.3392 Press = 75.9345
	-Volume = 11091.9778
	+ 2 1.09014 1.72575e-06
	+ 4 0.945126 0
	+ 5 1.00013 6.12432e-06
	+ 6 109.47 0.000534046
	+---------------- Step 500000 ----- CPU = 1658.1286 (sec) ----------------
	+TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976
	+PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088
	+E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366
	+E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930
	+Volume = 10971.7476
	SHAKE stats (type/ave/delta) on step 505000
	- 2 1.09005 2.45793e-06
	- 4 0.945048 1.33227e-15
	- 5 1.00005 6.8189e-06
	- 6 109.47 0.000713605
	----------------- Step 505000 ----- CPU = 1385.4329 (sec) ----------------
	-TotEng = -3388.6941 KinEng = 629.3559 Temp = 290.5539
	-PotEng = -4018.0500 E_bond = 1.0260 E_angle = 3.5461
	-E_dihed = 0.3628 E_impro = 0.0000 E_vdwl = 770.9115
	-E_coul = 14629.3716 E_long = -19423.2679 Press = -319.1951
	-Volume = 10931.1334
	+ 2 1.08995 1.44989e-06
	+ 4 0.94496 0
	+ 5 0.999958 5.10979e-06
	+ 6 109.47 0.000627294
	+---------------- Step 505000 ----- CPU = 1673.5631 (sec) ----------------
	+TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492
	+PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003
	+E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050
	+E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377
	+Volume = 11016.8761
	SHAKE stats (type/ave/delta) on step 510000
	- 2 1.09 5.70886e-07
	- 4 0.945002 0
	- 5 1 5.02254e-06
	- 6 109.47 0.000407013
	----------------- Step 510000 ----- CPU = 1398.2345 (sec) ----------------
	-TotEng = -3368.3035 KinEng = 620.1776 Temp = 286.3166
	-PotEng = -3988.4812 E_bond = 0.0801 E_angle = 4.2158
	-E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 764.5768
	-E_coul = 14663.7475 E_long = -19421.7510 Press = -222.0047
	-Volume = 11325.7372
	-SHAKE stats (type/ave/delta) on step 515000
	- 2 1.09007 2.28803e-06
	+ 2 1.09008 7.04274e-06
	4 0.945065 0
	- 5 1.00007 9.67832e-06
	- 6 109.47 0.000769982
	----------------- Step 515000 ----- CPU = 1411.0246 (sec) ----------------
	-TotEng = -3295.9152 KinEng = 630.3412 Temp = 291.0088
	-PotEng = -3926.2563 E_bond = 0.7897 E_angle = 6.9774
	-E_dihed = 0.0594 E_impro = 0.0000 E_vdwl = 798.9021
	-E_coul = 14690.1661 E_long = -19423.1510 Press = 1140.0499
	-Volume = 11032.0250
	+ 5 1.00007 7.29948e-06
	+ 6 109.47 0.000620622
	+---------------- Step 510000 ----- CPU = 1689.1628 (sec) ----------------
	+TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543
	+PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966
	+E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881
	+E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554
	+Volume = 11016.4046
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08984 2.14495e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.97235e-06
	+ 6 109.47 0.000655629
	+---------------- Step 515000 ----- CPU = 1704.9587 (sec) ----------------
	+TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364
	+PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832
	+E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575
	+Volume = 10775.1615
	SHAKE stats (type/ave/delta) on step 520000
	- 2 1.08995 4.52444e-06
	- 4 0.944958 0
	- 5 0.999958 1.28471e-05
	- 6 109.47 0.00162578
	----------------- Step 520000 ----- CPU = 1423.8099 (sec) ----------------
	-TotEng = -3307.4829 KinEng = 675.0021 Temp = 311.6274
	-PotEng = -3982.4851 E_bond = 0.2156 E_angle = 4.7212
	-E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 735.6694
	-E_coul = 14698.9043 E_long = -19422.6275 Press = -490.6400
	-Volume = 11064.3877
	+ 2 1.08996 7.65966e-07
	+ 4 0.944964 0
	+ 5 0.999962 3.87196e-06
	+ 6 109.47 0.000382465
	+---------------- Step 520000 ----- CPU = 1720.0149 (sec) ----------------
	+TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195
	+PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234
	+E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675
	+E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133
	+Volume = 11153.4514
	SHAKE stats (type/ave/delta) on step 525000
	- 2 1.09008 1.66721e-06
	- 4 0.945072 0
	- 5 1.00008 8.13577e-06
	- 6 109.47 0.000704005
	----------------- Step 525000 ----- CPU = 1436.8340 (sec) ----------------
	-TotEng = -3348.7648 KinEng = 640.7247 Temp = 295.8026
	-PotEng = -3989.4895 E_bond = 0.0240 E_angle = 5.1621
	-E_dihed = 0.6007 E_impro = 0.0000 E_vdwl = 733.9575
	-E_coul = 14695.3026 E_long = -19424.5365 Press = -275.3411
	-Volume = 10789.7375
	+ 2 1.08996 8.8107e-06
	+ 4 0.944967 0
	+ 5 0.999968 1.10566e-05
	+ 6 109.47 0.00107087
	+---------------- Step 525000 ----- CPU = 1735.1910 (sec) ----------------
	+TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956
	+PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710
	+E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490
	+E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227
	+Volume = 10860.4086
	SHAKE stats (type/ave/delta) on step 530000
	- 2 1.09005 1.15467e-06
	- 4 0.945047 0
	- 5 1.00005 4.41638e-06
	- 6 109.47 0.000447519
	----------------- Step 530000 ----- CPU = 1450.7478 (sec) ----------------
	-TotEng = -3417.9949 KinEng = 626.2598 Temp = 289.1246
	-PotEng = -4044.2547 E_bond = 0.5847 E_angle = 5.9239
	-E_dihed = 0.2910 E_impro = 0.0000 E_vdwl = 783.5776
	-E_coul = 14590.2396 E_long = -19424.8716 Press = -187.4118
	-Volume = 10978.8132
	+ 2 1.09001 9.42784e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.86236e-06
	+ 6 109.47 0.000364723
	+---------------- Step 530000 ----- CPU = 1751.6289 (sec) ----------------
	+TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135
	+PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170
	+E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956
	+E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581
	+Volume = 10859.6920
	SHAKE stats (type/ave/delta) on step 535000
	- 2 1.09 1.10839e-05
	- 4 0.945001 0
	- 5 1 1.62083e-05
	- 6 109.47 0.00135923
	----------------- Step 535000 ----- CPU = 1464.4141 (sec) ----------------
	-TotEng = -3323.4072 KinEng = 632.0767 Temp = 291.8100
	-PotEng = -3955.4839 E_bond = 0.1247 E_angle = 4.3993
	-E_dihed = 0.1812 E_impro = 0.0000 E_vdwl = 757.4009
	-E_coul = 14705.2800 E_long = -19422.8700 Press = 185.2596
	-Volume = 10951.1807
	+ 2 1.09002 2.82223e-07
	+ 4 0.945013 0
	+ 5 1.00001 3.97869e-06
	+ 6 109.47 0.000386516
	+---------------- Step 535000 ----- CPU = 1767.8528 (sec) ----------------
	+TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762
	+PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564
	+E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550
	+E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612
	+Volume = 11184.5862
	SHAKE stats (type/ave/delta) on step 540000
	- 2 1.08993 7.9008e-07
	- 4 0.944935 0
	- 5 0.999933 4.35667e-06
	- 6 109.47 0.000429889
	----------------- Step 540000 ----- CPU = 1477.8803 (sec) ----------------
	-TotEng = -3388.1583 KinEng = 620.2860 Temp = 286.3666
	-PotEng = -4008.4442 E_bond = 0.5973 E_angle = 3.0295
	-E_dihed = 0.8419 E_impro = 0.0000 E_vdwl = 765.3598
	-E_coul = 14643.7382 E_long = -19422.0109 Press = -436.2535
	-Volume = 11019.2186
	+ 2 1.08991 1.15242e-06
	+ 4 0.944922 0
	+ 5 0.999917 5.98759e-06
	+ 6 109.47 0.000499452
	+---------------- Step 540000 ----- CPU = 1783.5313 (sec) ----------------
	+TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726
	+PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492
	+E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291
	+E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061
	+Volume = 10944.3089
	SHAKE stats (type/ave/delta) on step 545000
	- 2 1.08989 6.4857e-07
	- 4 0.944907 0
	- 5 0.999902 5.91314e-06
	- 6 109.47 0.000398451
	----------------- Step 545000 ----- CPU = 1491.6711 (sec) ----------------
	-TotEng = -3330.2876 KinEng = 669.4560 Temp = 309.0669
	-PotEng = -3999.7436 E_bond = 0.2302 E_angle = 3.8635
	-E_dihed = 0.6794 E_impro = 0.0000 E_vdwl = 777.8258
	-E_coul = 14643.8785 E_long = -19426.2209 Press = 575.3119
	-Volume = 10802.3310
	+ 2 1.09006 1.86512e-06
	+ 4 0.945051 0
	+ 5 1.00006 4.85584e-06
	+ 6 109.47 0.00074338
	+---------------- Step 545000 ----- CPU = 1799.4880 (sec) ----------------
	+TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452
	+PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621
	+E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376
	+Volume = 11013.2068
	SHAKE stats (type/ave/delta) on step 550000
	- 2 1.09 3.6426e-07
	- 4 0.944998 0
	- 5 0.999999 3.97768e-06
	- 6 109.47 0.000337285
	----------------- Step 550000 ----- CPU = 1505.1451 (sec) ----------------
	-TotEng = -3304.3637 KinEng = 659.3909 Temp = 304.4201
	-PotEng = -3963.7546 E_bond = 0.5001 E_angle = 2.2155
	-E_dihed = 0.5738 E_impro = 0.0000 E_vdwl = 767.1270
	-E_coul = 14690.1621 E_long = -19424.3330 Press = 87.4903
	-Volume = 11183.1704
	+ 2 1.08994 2.18159e-06
	+ 4 0.944949 0
	+ 5 0.999947 6.26787e-06
	+ 6 109.47 0.000681568
	+---------------- Step 550000 ----- CPU = 1815.5206 (sec) ----------------
	+TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812
	+PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893
	+E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230
	+E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220
	+Volume = 11294.6714
	SHAKE stats (type/ave/delta) on step 555000
	- 2 1.09003 3.35932e-06
	- 4 0.945027 0
	- 5 1.00003 5.67307e-06
	- 6 109.47 0.000816927
	----------------- Step 555000 ----- CPU = 1518.7414 (sec) ----------------
	-TotEng = -3313.2622 KinEng = 671.3126 Temp = 309.9240
	-PotEng = -3984.5749 E_bond = 0.3687 E_angle = 1.7888
	-E_dihed = 0.4498 E_impro = 0.0000 E_vdwl = 721.5821
	-E_coul = 14713.7352 E_long = -19422.4996 Press = -1099.0396
	-Volume = 11264.0886
	+ 2 1.09002 1.38027e-07
	+ 4 0.945015 1.66533e-15
	+ 5 1.00002 3.85442e-06
	+ 6 109.47 0.000347532
	+---------------- Step 555000 ----- CPU = 1831.7423 (sec) ----------------
	+TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758
	+PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456
	+E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394
	+E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221
	+Volume = 10632.4726
	SHAKE stats (type/ave/delta) on step 560000
	- 2 1.08997 6.67311e-07
	- 4 0.944976 0
	- 5 0.999975 6.61853e-06
	- 6 109.47 0.000438939
	----------------- Step 560000 ----- CPU = 1532.8799 (sec) ----------------
	-TotEng = -3376.7342 KinEng = 654.2422 Temp = 302.0432
	-PotEng = -4030.9763 E_bond = 0.3536 E_angle = 3.9702
	-E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 783.9073
	-E_coul = 14603.8255 E_long = -19423.6924 Press = 181.4691
	-Volume = 10951.7186
	+ 2 1.09006 8.63682e-08
	+ 4 0.945054 0
	+ 5 1.00006 3.72221e-06
	+ 6 109.47 0.000382442
	+---------------- Step 560000 ----- CPU = 1847.9856 (sec) ----------------
	+TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690
	+PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068
	+E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019
	+E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412
	+Volume = 10905.1748
	SHAKE stats (type/ave/delta) on step 565000
	- 2 1.0899 4.20561e-06
	- 4 0.944913 0
	- 5 0.999908 1.05781e-05
	- 6 109.47 0.00103179
	----------------- Step 565000 ----- CPU = 1546.9495 (sec) ----------------
	-TotEng = -3364.6671 KinEng = 617.0235 Temp = 284.8604
	-PotEng = -3981.6905 E_bond = 0.7576 E_angle = 4.7810
	-E_dihed = 0.1239 E_impro = 0.0000 E_vdwl = 824.8011
	-E_coul = 14611.4615 E_long = -19423.6156 Press = 1560.5380
	-Volume = 10810.2758
	+ 2 1.09007 9.01196e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.6266e-06
	+ 6 109.47 0.000442345
	+---------------- Step 565000 ----- CPU = 1864.2667 (sec) ----------------
	+TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832
	+PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447
	+E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188
	+E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331
	+Volume = 11301.1493
	SHAKE stats (type/ave/delta) on step 570000
	- 2 1.09012 1.30401e-07
	- 4 0.945108 0
	- 5 1.00012 3.98272e-06
	- 6 109.47 0.000359308
	----------------- Step 570000 ----- CPU = 1561.1185 (sec) ----------------
	-TotEng = -3314.7960 KinEng = 685.4339 Temp = 316.4434
	-PotEng = -4000.2300 E_bond = 0.7276 E_angle = 2.0528
	-E_dihed = 0.2400 E_impro = 0.0000 E_vdwl = 786.5443
	-E_coul = 14633.9965 E_long = -19423.7911 Press = 826.4552
	-Volume = 10795.0339
	+ 2 1.09 1.60328e-06
	+ 4 0.944999 0
	+ 5 0.999999 8.6465e-06
	+ 6 109.47 0.000854162
	+---------------- Step 570000 ----- CPU = 1880.7251 (sec) ----------------
	+TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726
	+PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681
	+E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913
	+Volume = 11040.4377
	SHAKE stats (type/ave/delta) on step 575000
	- 2 1.09004 1.62785e-07
	- 4 0.945033 0
	- 5 1.00004 5.71335e-06
	- 6 109.47 0.000467041
	----------------- Step 575000 ----- CPU = 1574.7758 (sec) ----------------
	-TotEng = -3356.4934 KinEng = 654.6469 Temp = 302.2300
	-PotEng = -4011.1403 E_bond = 0.3813 E_angle = 2.9527
	-E_dihed = 0.6801 E_impro = 0.0000 E_vdwl = 818.4712
	-E_coul = 14590.6744 E_long = -19424.3001 Press = 705.5486
	-Volume = 10950.0591
	+ 2 1.09009 1.67772e-06
	+ 4 0.945082 0
	+ 5 1.00009 4.23413e-06
	+ 6 109.47 0.000507334
	+---------------- Step 575000 ----- CPU = 1897.0055 (sec) ----------------
	+TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044
	+PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848
	+E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931
	+E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579
	+Volume = 10739.2278
	SHAKE stats (type/ave/delta) on step 580000
	- 2 1.09013 8.55523e-07
	- 4 0.945117 0
	- 5 1.00012 1.13025e-05
	- 6 109.47 0.000976632
	----------------- Step 580000 ----- CPU = 1588.5758 (sec) ----------------
	-TotEng = -3351.7153 KinEng = 621.2585 Temp = 286.8156
	-PotEng = -3972.9737 E_bond = 0.9060 E_angle = 3.2126
	-E_dihed = 1.2705 E_impro = 0.0000 E_vdwl = 725.5782
	-E_coul = 14718.0813 E_long = -19422.0224 Press = -666.9518
	-Volume = 10736.9375
	+ 2 1.09 1.15274e-06
	+ 4 0.945002 0
	+ 5 1 4.91842e-06
	+ 6 109.47 0.000440754
	+---------------- Step 580000 ----- CPU = 1913.2326 (sec) ----------------
	+TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887
	+PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860
	+E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405
	+E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107
	+Volume = 11149.4207
	SHAKE stats (type/ave/delta) on step 585000
	- 2 1.08996 1.04127e-06
	- 4 0.944963 0
	- 5 0.999961 5.57881e-06
	- 6 109.47 0.000517966
	----------------- Step 585000 ----- CPU = 1602.2154 (sec) ----------------
	-TotEng = -3327.8090 KinEng = 644.8698 Temp = 297.7162
	-PotEng = -3972.6788 E_bond = 0.6572 E_angle = 3.8029
	-E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 726.3638
	-E_coul = 14717.2249 E_long = -19421.5466 Press = -528.8752
	-Volume = 11002.0944
	+ 2 1.09002 5.89092e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.02459e-06
	+ 6 109.47 0.000404058
	+---------------- Step 585000 ----- CPU = 1929.4653 (sec) ----------------
	+TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446
	+PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965
	+E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295
	+E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507
	+Volume = 11127.8278
	SHAKE stats (type/ave/delta) on step 590000
	- 2 1.08992 4.90924e-07
	- 4 0.944933 0
	- 5 0.99993 4.80453e-06
	- 6 109.47 0.000433773
	----------------- Step 590000 ----- CPU = 1615.9640 (sec) ----------------
	-TotEng = -3313.4755 KinEng = 683.9284 Temp = 315.7484
	-PotEng = -3997.4039 E_bond = 1.4957 E_angle = 3.2141
	-E_dihed = 0.2538 E_impro = 0.0000 E_vdwl = 794.2535
	-E_coul = 14625.0564 E_long = -19421.6774 Press = 347.3236
	-Volume = 11096.3397
	+ 2 1.09012 1.16495e-06
	+ 4 0.945106 0
	+ 5 1.00011 7.42468e-06
	+ 6 109.47 0.00059536
	+---------------- Step 590000 ----- CPU = 1945.6613 (sec) ----------------
	+TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457
	+PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972
	+E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299
	+E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632
	+Volume = 10906.5269
	SHAKE stats (type/ave/delta) on step 595000
	- 2 1.08997 1.64551e-06
	- 4 0.944972 0
	- 5 0.999972 6.10697e-06
	- 6 109.47 0.000596087
	----------------- Step 595000 ----- CPU = 1629.6067 (sec) ----------------
	-TotEng = -3348.0281 KinEng = 647.8443 Temp = 299.0894
	-PotEng = -3995.8723 E_bond = 0.6602 E_angle = 2.5663
	-E_dihed = 0.9404 E_impro = 0.0000 E_vdwl = 724.3074
	-E_coul = 14701.2884 E_long = -19425.6350 Press = -518.0915
	-Volume = 11016.2280
	+ 2 1.08999 1.34276e-06
	+ 4 0.944994 0
	+ 5 0.999992 6.84692e-06
	+ 6 109.47 0.00070671
	+---------------- Step 595000 ----- CPU = 1962.2652 (sec) ----------------
	+TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119
	+PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222
	+E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850
	+E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713
	+Volume = 11022.9089
	SHAKE stats (type/ave/delta) on step 600000
	- 2 1.09004 7.95424e-07
	- 4 0.945035 4.44089e-16
	- 5 1.00004 5.87734e-06
	- 6 109.47 0.000648057
	----------------- Step 600000 ----- CPU = 1643.1450 (sec) ----------------
	-TotEng = -3320.4929 KinEng = 696.1800 Temp = 321.4045
	-PotEng = -4016.6730 E_bond = 0.6228 E_angle = 2.0349
	-E_dihed = 0.1117 E_impro = 0.0000 E_vdwl = 840.4909
	-E_coul = 14564.4739 E_long = -19424.4071 Press = 1489.7923
	-Volume = 10853.6518
	+ 2 1.09001 5.4051e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.84105e-06
	+ 6 109.47 0.000457057
	+---------------- Step 600000 ----- CPU = 1978.8269 (sec) ----------------
	+TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050
	+PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234
	+E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620
	+E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711
	+Volume = 10994.4991
	SHAKE stats (type/ave/delta) on step 605000
	- 2 1.08991 1.28072e-06
	- 4 0.94492 0
	- 5 0.999918 1.01747e-05
	- 6 109.47 0.000677173
	----------------- Step 605000 ----- CPU = 1656.8959 (sec) ----------------
	-TotEng = -3336.5210 KinEng = 646.6653 Temp = 298.5451
	-PotEng = -3983.1863 E_bond = 0.1991 E_angle = 3.9485
	-E_dihed = 0.7414 E_impro = 0.0000 E_vdwl = 811.3030
	-E_coul = 14620.7287 E_long = -19420.1071 Press = 1342.6563
	-Volume = 10731.8365
	+ 2 1.08986 3.38982e-06
	+ 4 0.944874 0
	+ 5 0.999869 1.33411e-05
	+ 6 109.47 0.00131959
	+---------------- Step 605000 ----- CPU = 1995.7078 (sec) ----------------
	+TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529
	+PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835
	+E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435
	+E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227
	+Volume = 10975.7907
	SHAKE stats (type/ave/delta) on step 610000
	- 2 1.09006 3.07575e-07
	- 4 0.945048 0
	- 5 1.00005 3.83795e-06
	- 6 109.47 0.000382783
	----------------- Step 610000 ----- CPU = 1671.0541 (sec) ----------------
	-TotEng = -3307.3256 KinEng = 661.3296 Temp = 305.3152
	-PotEng = -3968.6552 E_bond = 0.7041 E_angle = 4.9627
	-E_dihed = 1.1869 E_impro = 0.0000 E_vdwl = 802.4330
	-E_coul = 14649.3342 E_long = -19427.2761 Press = 423.0979
	-Volume = 11393.4651
	+ 2 1.08991 4.3544e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.80426e-06
	+ 6 109.47 0.000365861
	+---------------- Step 610000 ----- CPU = 2012.2162 (sec) ----------------
	+TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052
	+PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449
	+E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283
	+E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389
	+Volume = 11062.5388
	SHAKE stats (type/ave/delta) on step 615000
	- 2 1.09001 3.99172e-07
	- 4 0.94501 0
	- 5 1.00001 5.22899e-06
	- 6 109.47 0.000453528
	----------------- Step 615000 ----- CPU = 1684.7785 (sec) ----------------
	-TotEng = -3385.1819 KinEng = 645.6717 Temp = 298.0864
	-PotEng = -4030.8535 E_bond = 1.8080 E_angle = 3.4876
	-E_dihed = 0.9361 E_impro = 0.0000 E_vdwl = 757.8376
	-E_coul = 14630.1131 E_long = -19425.0359 Press = -207.3300
	-Volume = 10929.5375
	+ 2 1.09006 1.00385e-06
	+ 4 0.945055 0
	+ 5 1.00006 5.11953e-06
	+ 6 109.47 0.000533167
	+---------------- Step 615000 ----- CPU = 2028.7065 (sec) ----------------
	+TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139
	+PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810
	+E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838
	+E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399
	+Volume = 10998.0283
	SHAKE stats (type/ave/delta) on step 620000
	- 2 1.0899 2.03137e-06
	- 4 0.944915 0
	- 5 0.999911 7.10106e-06
	- 6 109.47 0.000700327
	----------------- Step 620000 ----- CPU = 1698.6027 (sec) ----------------
	-TotEng = -3285.0755 KinEng = 644.1444 Temp = 297.3813
	-PotEng = -3929.2199 E_bond = 0.4653 E_angle = 3.5173
	-E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 740.0560
	-E_coul = 14749.7335 E_long = -19423.1170 Press = -144.3853
	-Volume = 11191.7386
	+ 2 1.09004 8.02663e-07
	+ 4 0.945033 0
	+ 5 1.00004 4.96564e-06
	+ 6 109.47 0.00046422
	+---------------- Step 620000 ----- CPU = 2045.1392 (sec) ----------------
	+TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119
	+PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356
	+E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653
	+E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206
	+Volume = 10866.0196
	SHAKE stats (type/ave/delta) on step 625000
	- 2 1.08998 6.59096e-07
	- 4 0.944986 0
	- 5 0.999986 5.1446e-06
	- 6 109.47 0.000418124
	----------------- Step 625000 ----- CPU = 1713.0910 (sec) ----------------
	-TotEng = -3363.6372 KinEng = 617.2221 Temp = 284.9522
	-PotEng = -3980.8594 E_bond = 1.7388 E_angle = 2.4027
	-E_dihed = 1.5309 E_impro = 0.0000 E_vdwl = 813.1185
	-E_coul = 14624.3019 E_long = -19423.9522 Press = 1123.8917
	-Volume = 11013.7202
	+ 2 1.09002 4.94435e-07
	+ 4 0.945021 0
	+ 5 1.00002 4.63035e-06
	+ 6 109.47 0.000465526
	+---------------- Step 625000 ----- CPU = 2061.6134 (sec) ----------------
	+TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588
	+PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669
	+E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287
	+E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376
	+Volume = 10898.3183
	SHAKE stats (type/ave/delta) on step 630000
	- 2 1.08988 1.17155e-06
	- 4 0.944898 0
	- 5 0.999893 5.07674e-06
	- 6 109.47 0.000562547
	----------------- Step 630000 ----- CPU = 1725.9669 (sec) ----------------
	-TotEng = -3335.8715 KinEng = 651.7455 Temp = 300.8905
	-PotEng = -3987.6169 E_bond = 0.1626 E_angle = 2.8718
	-E_dihed = 0.4418 E_impro = 0.0000 E_vdwl = 822.8465
	-E_coul = 14607.2226 E_long = -19421.1622 Press = 1083.1125
	-Volume = 11016.2684
	+ 2 1.08998 5.88532e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.42574e-06
	+ 6 109.47 0.000375057
	+---------------- Step 630000 ----- CPU = 2076.8666 (sec) ----------------
	+TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033
	+PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354
	+E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219
	+E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779
	+Volume = 11034.5514
	SHAKE stats (type/ave/delta) on step 635000
	- 2 1.09006 2.83876e-07
	- 4 0.94505 0
	- 5 1.00005 5.49147e-06
	- 6 109.47 0.000577638
	----------------- Step 635000 ----- CPU = 1738.7109 (sec) ----------------
	-TotEng = -3357.9029 KinEng = 665.0972 Temp = 307.0546
	-PotEng = -4023.0001 E_bond = 0.4489 E_angle = 4.8856
	-E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 743.5320
	-E_coul = 14653.4144 E_long = -19425.4068 Press = -844.8865
	-Volume = 10967.5693
	+ 2 1.09007 1.50891e-06
	+ 4 0.945062 0
	+ 5 1.00007 7.35374e-06
	+ 6 109.47 0.000639975
	+---------------- Step 635000 ----- CPU = 2092.3229 (sec) ----------------
	+TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712
	+PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499
	+E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087
	+E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022
	+Volume = 10873.4225
	SHAKE stats (type/ave/delta) on step 640000
	- 2 1.09018 6.71395e-06
	- 4 0.94516 1.66533e-15
	- 5 1.00017 1.22286e-05
	- 6 109.47 0.00149854
	----------------- Step 640000 ----- CPU = 1751.5917 (sec) ----------------
	-TotEng = -3339.6195 KinEng = 650.9363 Temp = 300.5169
	-PotEng = -3990.5558 E_bond = 0.0621 E_angle = 4.1910
	-E_dihed = 1.2463 E_impro = 0.0000 E_vdwl = 770.5929
	-E_coul = 14657.1858 E_long = -19423.8339 Press = 121.2463
	-Volume = 11018.1476
	+ 2 1.09014 1.05858e-06
	+ 4 0.945122 0
	+ 5 1.00013 4.55709e-06
	+ 6 109.47 0.000403816
	+---------------- Step 640000 ----- CPU = 2107.5188 (sec) ----------------
	+TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407
	+PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351
	+E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524
	+E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654
	+Volume = 11023.2367
	SHAKE stats (type/ave/delta) on step 645000
	- 2 1.09002 2.02933e-06
	- 4 0.945019 0
	- 5 1.00002 9.38706e-06
	- 6 109.47 0.000810483
	----------------- Step 645000 ----- CPU = 1764.9592 (sec) ----------------
	-TotEng = -3389.2578 KinEng = 658.2584 Temp = 303.8973
	-PotEng = -4047.5162 E_bond = 0.7220 E_angle = 5.2791
	-E_dihed = 0.7707 E_impro = 0.0000 E_vdwl = 784.8596
	-E_coul = 14587.6650 E_long = -19426.8126 Press = 50.9293
	-Volume = 10883.5846
	+ 2 1.08993 1.26886e-06
	+ 4 0.94494 0
	+ 5 0.99994 7.19256e-06
	+ 6 109.47 0.000609348
	+---------------- Step 645000 ----- CPU = 2123.1100 (sec) ----------------
	+TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537
	+PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804
	+E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855
	+E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596
	+Volume = 10917.7972
	SHAKE stats (type/ave/delta) on step 650000
	- 2 1.08999 3.65208e-07
	- 4 0.944995 0
	- 5 0.999995 4.07562e-06
	- 6 109.47 0.000382154
	----------------- Step 650000 ----- CPU = 1777.5460 (sec) ----------------
	-TotEng = -3352.4987 KinEng = 629.8070 Temp = 290.7622
	-PotEng = -3982.3058 E_bond = 0.9128 E_angle = 3.7621
	-E_dihed = 0.8962 E_impro = 0.0000 E_vdwl = 718.4048
	-E_coul = 14717.9581 E_long = -19424.2398 Press = -813.3181
	-Volume = 10970.4948
	+ 2 1.08993 4.47463e-06
	+ 4 0.944939 0
	+ 5 0.999935 8.46541e-06
	+ 6 109.47 0.00126777
	+---------------- Step 650000 ----- CPU = 2138.9514 (sec) ----------------
	+TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159
	+PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503
	+E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389
	+E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543
	+Volume = 10833.9707
	SHAKE stats (type/ave/delta) on step 655000
	- 2 1.08992 1.89643e-07
	- 4 0.944935 0
	- 5 0.999932 3.91713e-06
	- 6 109.47 0.000382569
	----------------- Step 655000 ----- CPU = 1791.4879 (sec) ----------------
	-TotEng = -3336.5919 KinEng = 653.6505 Temp = 301.7700
	-PotEng = -3990.2425 E_bond = 0.4234 E_angle = 4.3041
	-E_dihed = 0.1964 E_impro = 0.0000 E_vdwl = 768.9353
	-E_coul = 14661.3530 E_long = -19425.4547 Press = 694.3120
	-Volume = 10637.0382
	+ 2 1.08983 1.31745e-06
	+ 4 0.944851 0
	+ 5 0.999843 5.00301e-06
	+ 6 109.47 0.000401618
	+---------------- Step 655000 ----- CPU = 2155.4704 (sec) ----------------
	+TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655
	+PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148
	+E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424
	+E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820
	+Volume = 10834.4589
	SHAKE stats (type/ave/delta) on step 660000
	- 2 1.09003 2.18092e-06
	- 4 0.945029 0
	- 5 1.00003 7.39811e-06
	- 6 109.47 0.000734907
	----------------- Step 660000 ----- CPU = 1805.8578 (sec) ----------------
	-TotEng = -3350.4408 KinEng = 675.8692 Temp = 312.0277
	-PotEng = -4026.3100 E_bond = 0.1879 E_angle = 3.8288
	-E_dihed = 0.9133 E_impro = 0.0000 E_vdwl = 772.9844
	-E_coul = 14621.6322 E_long = -19425.8567 Press = 130.4426
	-Volume = 10863.0607
	+ 2 1.09 1.57144e-06
	+ 4 0.945002 0
	+ 5 1 1.01156e-05
	+ 6 109.47 0.000608034
	+---------------- Step 660000 ----- CPU = 2172.2516 (sec) ----------------
	+TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233
	+PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146
	+E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730
	+E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825
	+Volume = 11229.7422
	SHAKE stats (type/ave/delta) on step 665000
	- 2 1.0901 1.39258e-06
	- 4 0.945085 0
	- 5 1.00009 6.31856e-06
	- 6 109.47 0.00053767
	----------------- Step 665000 ----- CPU = 1819.6562 (sec) ----------------
	-TotEng = -3429.5406 KinEng = 621.0452 Temp = 286.7172
	-PotEng = -4050.5858 E_bond = 0.2861 E_angle = 2.8098
	-E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 805.7471
	-E_coul = 14567.3903 E_long = -19427.6291 Press = 210.7136
	-Volume = 10973.1862
	+ 2 1.08993 7.57358e-07
	+ 4 0.944943 0
	+ 5 0.999941 3.76452e-06
	+ 6 109.47 0.000372715
	+---------------- Step 665000 ----- CPU = 2188.7037 (sec) ----------------
	+TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198
	+PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993
	+E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226
	+E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830
	+Volume = 11097.7491
	SHAKE stats (type/ave/delta) on step 670000
	- 2 1.08993 1.8394e-06
	- 4 0.94494 0
	- 5 0.999937 9.66633e-06
	- 6 109.47 0.00105419
	----------------- Step 670000 ----- CPU = 1833.6578 (sec) ----------------
	-TotEng = -3355.7237 KinEng = 648.4119 Temp = 299.3515
	-PotEng = -4004.1356 E_bond = 0.6994 E_angle = 5.3152
	-E_dihed = 1.2726 E_impro = 0.0000 E_vdwl = 725.1982
	-E_coul = 14686.9233 E_long = -19423.5443 Press = -1016.3764
	-Volume = 11005.9220
	+ 2 1.0899 2.64071e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.2131e-06
	+ 6 109.47 0.000627937
	+---------------- Step 670000 ----- CPU = 2205.2337 (sec) ----------------
	+TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081
	+PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062
	+E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343
	+E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662
	+Volume = 11007.3521
	SHAKE stats (type/ave/delta) on step 675000
	- 2 1.08994 6.42771e-07
	- 4 0.944946 0
	- 5 0.999943 4.01676e-06
	- 6 109.47 0.000407288
	----------------- Step 675000 ----- CPU = 1847.9227 (sec) ----------------
	-TotEng = -3363.0028 KinEng = 667.2355 Temp = 308.0418
	-PotEng = -4030.2383 E_bond = 0.0481 E_angle = 2.3482
	-E_dihed = 1.5613 E_impro = 0.0000 E_vdwl = 768.3725
	-E_coul = 14619.7640 E_long = -19422.3325 Press = -40.8423
	-Volume = 10860.6736
	+ 2 1.09003 2.31699e-07
	+ 4 0.945023 0
	+ 5 1.00003 3.9079e-06
	+ 6 109.47 0.000361694
	+---------------- Step 675000 ----- CPU = 2221.9780 (sec) ----------------
	+TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819
	+PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472
	+E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140
	+E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360
	+Volume = 10867.3897
	SHAKE stats (type/ave/delta) on step 680000
	- 2 1.08998 7.70667e-07
	- 4 0.944985 0
	- 5 0.999983 5.87349e-06
	- 6 109.47 0.000470757
	----------------- Step 680000 ----- CPU = 1862.1019 (sec) ----------------
	-TotEng = -3375.7952 KinEng = 655.0606 Temp = 302.4210
	-PotEng = -4030.8559 E_bond = 0.2907 E_angle = 2.6715
	-E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 799.4989
	-E_coul = 14590.2673 E_long = -19423.9252 Press = 147.3439
	-Volume = 11050.3098
	+ 2 1.09 6.52624e-07
	+ 4 0.945001 0
	+ 5 1 3.73153e-06
	+ 6 109.47 0.000338212
	+---------------- Step 680000 ----- CPU = 2238.4620 (sec) ----------------
	+TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981
	+PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730
	+E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648
	+E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781
	+Volume = 10889.8077
	SHAKE stats (type/ave/delta) on step 685000
	- 2 1.09005 1.37673e-06
	- 4 0.945046 0
	- 5 1.00005 5.94638e-06
	- 6 109.47 0.000662941
	----------------- Step 685000 ----- CPU = 1876.3731 (sec) ----------------
	-TotEng = -3323.7139 KinEng = 674.1979 Temp = 311.2561
	-PotEng = -3997.9118 E_bond = 0.7437 E_angle = 2.7180
	-E_dihed = 1.1630 E_impro = 0.0000 E_vdwl = 751.2557
	-E_coul = 14668.5679 E_long = -19422.3600 Press = -130.6134
	-Volume = 10847.1795
	+ 2 1.08992 3.9449e-08
	+ 4 0.944928 0
	+ 5 0.999925 3.51801e-06
	+ 6 109.47 0.000347556
	+---------------- Step 685000 ----- CPU = 2255.1813 (sec) ----------------
	+TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738
	+PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598
	+E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155
	+E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101
	+Volume = 10862.0226
	SHAKE stats (type/ave/delta) on step 690000
	- 2 1.09004 5.11028e-07
	- 4 0.945038 0
	- 5 1.00004 4.02592e-06
	- 6 109.47 0.000417172
	----------------- Step 690000 ----- CPU = 1890.6638 (sec) ----------------
	-TotEng = -3291.1074 KinEng = 667.9329 Temp = 308.3637
	-PotEng = -3959.0404 E_bond = 0.1231 E_angle = 5.1795
	-E_dihed = 1.2343 E_impro = 0.0000 E_vdwl = 720.4093
	-E_coul = 14734.8042 E_long = -19420.7908 Press = -514.0493
	-Volume = 10942.0648
	+ 2 1.08997 1.41546e-06
	+ 4 0.944976 0
	+ 5 0.999977 1.07463e-05
	+ 6 109.47 0.000909326
	+---------------- Step 690000 ----- CPU = 2271.7362 (sec) ----------------
	+TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380
	+PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232
	+E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357
	+E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515
	+Volume = 10974.5990
	SHAKE stats (type/ave/delta) on step 695000
	- 2 1.09007 2.68149e-07
	- 4 0.945062 0
	- 5 1.00007 4.38829e-06
	- 6 109.47 0.000409028
	----------------- Step 695000 ----- CPU = 1905.1462 (sec) ----------------
	-TotEng = -3345.8850 KinEng = 660.9513 Temp = 305.1405
	-PotEng = -4006.8363 E_bond = 0.3782 E_angle = 5.3082
	-E_dihed = 0.2501 E_impro = 0.0000 E_vdwl = 723.7019
	-E_coul = 14685.6086 E_long = -19422.0833 Press = -1356.0303
	-Volume = 11138.5132
	+ 2 1.09 9.41634e-07
	+ 4 0.944999 0
	+ 5 1 5.1528e-06
	+ 6 109.47 0.000515286
	+---------------- Step 695000 ----- CPU = 2288.1674 (sec) ----------------
	+TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729
	+PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054
	+E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446
	+E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340
	+Volume = 11011.3306
	SHAKE stats (type/ave/delta) on step 700000
	- 2 1.09011 8.66123e-07
	- 4 0.945097 0
	- 5 1.0001 4.55574e-06
	- 6 109.47 0.000434315
	----------------- Step 700000 ----- CPU = 1918.8611 (sec) ----------------
	-TotEng = -3350.2916 KinEng = 654.1423 Temp = 301.9971
	-PotEng = -4004.4339 E_bond = 0.5699 E_angle = 2.8444
	-E_dihed = 0.3550 E_impro = 0.0000 E_vdwl = 794.1368
	-E_coul = 14621.8768 E_long = -19424.2167 Press = 707.6767
	-Volume = 10898.2364
	+ 2 1.09001 1.6043e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.47202e-05
	+ 6 109.47 0.00187717
	+---------------- Step 700000 ----- CPU = 2304.5044 (sec) ----------------
	+TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666
	+PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513
	+E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609
	+E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285
	+Volume = 11092.6070
	SHAKE stats (type/ave/delta) on step 705000
	- 2 1.09002 6.88882e-08
	- 4 0.945015 0
	- 5 1.00002 3.99723e-06
	- 6 109.47 0.000374356
	----------------- Step 705000 ----- CPU = 1932.8303 (sec) ----------------
	-TotEng = -3344.7263 KinEng = 651.0200 Temp = 300.5556
	-PotEng = -3995.7463 E_bond = 0.1504 E_angle = 3.6050
	-E_dihed = 0.7886 E_impro = 0.0000 E_vdwl = 723.8172
	-E_coul = 14700.8774 E_long = -19424.9850 Press = -760.7320
	-Volume = 10930.3000
	+ 2 1.09007 1.15759e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.68331e-06
	+ 6 109.47 0.000395489
	+---------------- Step 705000 ----- CPU = 2321.2460 (sec) ----------------
	+TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750
	+PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427
	+E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834
	+E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538
	+Volume = 10865.9034
	SHAKE stats (type/ave/delta) on step 710000
	- 2 1.09012 5.05342e-06
	- 4 0.945108 0
	- 5 1.00011 1.39085e-05
	- 6 109.47 0.00159834
	----------------- Step 710000 ----- CPU = 1946.4765 (sec) ----------------
	-TotEng = -3320.9632 KinEng = 665.1079 Temp = 307.0595
	-PotEng = -3986.0711 E_bond = 0.7771 E_angle = 2.3388
	-E_dihed = 0.0806 E_impro = 0.0000 E_vdwl = 764.3404
	-E_coul = 14671.1645 E_long = -19424.7723 Press = 204.5076
	-Volume = 11047.6842
	+ 2 1.09005 9.08465e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.5704e-06
	+ 6 109.47 0.000396592
	+---------------- Step 710000 ----- CPU = 2337.8714 (sec) ----------------
	+TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213
	+PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764
	+E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759
	+E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083
	+Volume = 11203.0317
	SHAKE stats (type/ave/delta) on step 715000
	- 2 1.08998 3.1421e-07
	- 4 0.944979 0
	- 5 0.999979 4.3312e-06
	- 6 109.47 0.000429805
	----------------- Step 715000 ----- CPU = 1960.3156 (sec) ----------------
	-TotEng = -3321.4405 KinEng = 663.3032 Temp = 306.2263
	-PotEng = -3984.7437 E_bond = 0.4476 E_angle = 3.6126
	-E_dihed = 1.6069 E_impro = 0.0000 E_vdwl = 741.9473
	-E_coul = 14691.1397 E_long = -19423.4979 Press = -283.3624
	-Volume = 10972.6970
	+ 2 1.08998 6.78621e-07
	+ 4 0.944978 0
	+ 5 0.999978 3.94602e-06
	+ 6 109.47 0.000414975
	+---------------- Step 715000 ----- CPU = 2354.4214 (sec) ----------------
	+TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686
	+PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743
	+E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902
	+E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133
	+Volume = 10907.3571
	SHAKE stats (type/ave/delta) on step 720000
	- 2 1.09 2.81902e-06
	- 4 0.945002 0
	- 5 1 6.02225e-06
	- 6 109.47 0.000655899
	----------------- Step 720000 ----- CPU = 1973.9238 (sec) ----------------
	-TotEng = -3432.4075 KinEng = 634.5439 Temp = 292.9491
	-PotEng = -4066.9514 E_bond = 1.7777 E_angle = 3.7165
	-E_dihed = 2.8193 E_impro = 0.0000 E_vdwl = 782.9644
	-E_coul = 14566.0910 E_long = -19424.3204 Press = 43.4413
	-Volume = 10846.1178
	+ 2 1.09001 1.51298e-06
	+ 4 0.945009 0
	+ 5 1.00001 7.22233e-06
	+ 6 109.47 0.000727019
	+---------------- Step 720000 ----- CPU = 2371.1030 (sec) ----------------
	+TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577
	+PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492
	+E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526
	+E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755
	+Volume = 10729.0265
	SHAKE stats (type/ave/delta) on step 725000
	- 2 1.09012 3.63589e-06
	- 4 0.945098 0
	- 5 1.00011 7.66521e-06
	- 6 109.47 0.000775
	----------------- Step 725000 ----- CPU = 1987.8270 (sec) ----------------
	-TotEng = -3327.1679 KinEng = 670.1632 Temp = 309.3934
	-PotEng = -3997.3311 E_bond = 0.0457 E_angle = 6.7274
	-E_dihed = 1.4099 E_impro = 0.0000 E_vdwl = 792.3754
	-E_coul = 14627.8313 E_long = -19425.7208 Press = 420.7856
	-Volume = 10893.5145
	+ 2 1.09004 1.63793e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.92376e-06
	+ 6 109.47 0.000382857
	+---------------- Step 725000 ----- CPU = 2388.0104 (sec) ----------------
	+TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533
	+PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418
	+E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588
	+E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007
	+Volume = 10933.7686
	SHAKE stats (type/ave/delta) on step 730000
	- 2 1.09019 4.99538e-06
	- 4 0.945166 0
	- 5 1.00017 9.96995e-06
	- 6 109.47 0.00135231
	----------------- Step 730000 ----- CPU = 2001.7341 (sec) ----------------
	-TotEng = -3375.8406 KinEng = 660.4745 Temp = 304.9204
	-PotEng = -4036.3151 E_bond = 0.3245 E_angle = 6.5444
	-E_dihed = 2.1510 E_impro = 0.0000 E_vdwl = 798.6728
	-E_coul = 14580.1860 E_long = -19424.1939 Press = 383.7748
	-Volume = 10943.0783
	+ 2 1.09 6.87713e-08
	+ 4 0.944996 0
	+ 5 0.999996 3.37523e-06
	+ 6 109.47 0.000359369
	+---------------- Step 730000 ----- CPU = 2404.5915 (sec) ----------------
	+TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169
	+PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241
	+E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829
	+E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847
	+Volume = 11128.5301
	SHAKE stats (type/ave/delta) on step 735000
	- 2 1.09003 1.25626e-06
	- 4 0.945026 0
	- 5 1.00003 4.22458e-06
	- 6 109.47 0.000450248
	----------------- Step 735000 ----- CPU = 2014.7001 (sec) ----------------
	-TotEng = -3374.0310 KinEng = 628.7838 Temp = 290.2898
	-PotEng = -4002.8148 E_bond = 1.1346 E_angle = 6.0811
	-E_dihed = 1.8522 E_impro = 0.0000 E_vdwl = 773.9069
	-E_coul = 14639.3004 E_long = -19425.0899 Press = -117.9651
	-Volume = 11201.9165
	+ 2 1.09005 8.12586e-07
	+ 4 0.945048 0
	+ 5 1.00005 5.98904e-06
	+ 6 109.47 0.000677708
	+---------------- Step 735000 ----- CPU = 2421.0725 (sec) ----------------
	+TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699
	+PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836
	+E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274
	+E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646
	+Volume = 11039.3417
	SHAKE stats (type/ave/delta) on step 740000
	- 2 1.09009 6.38709e-07
	- 4 0.945075 0
	- 5 1.00008 4.0987e-06
	- 6 109.47 0.000396615
	----------------- Step 740000 ----- CPU = 2028.9537 (sec) ----------------
	-TotEng = -3335.7160 KinEng = 663.1420 Temp = 306.1519
	-PotEng = -3998.8580 E_bond = 1.0202 E_angle = 4.8182
	-E_dihed = 1.2977 E_impro = 0.0000 E_vdwl = 719.4277
	-E_coul = 14699.3665 E_long = -19424.7884 Press = -878.5013
	-Volume = 10794.7373
	+ 2 1.08995 1.1374e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.40453e-06
	+ 6 109.47 0.000594286
	+---------------- Step 740000 ----- CPU = 2437.7653 (sec) ----------------
	+TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412
	+PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340
	+E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085
	+E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599
	+Volume = 11369.9111
	SHAKE stats (type/ave/delta) on step 745000
	- 2 1.09002 2.37676e-06
	- 4 0.945016 0
	- 5 1.00002 4.97778e-06
	- 6 109.47 0.000516155
	----------------- Step 745000 ----- CPU = 2042.9766 (sec) ----------------
	-TotEng = -3319.2424 KinEng = 656.0861 Temp = 302.8944
	-PotEng = -3975.3285 E_bond = 1.1479 E_angle = 2.8843
	-E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 792.3319
	-E_coul = 14652.4338 E_long = -19424.5597 Press = 1091.1769
	-Volume = 10862.4465
	+ 2 1.08995 1.73178e-06
	+ 4 0.944954 0
	+ 5 0.999951 5.87327e-06
	+ 6 109.47 0.000580155
	+---------------- Step 745000 ----- CPU = 2454.3847 (sec) ----------------
	+TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584
	+PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289
	+E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024
	+E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009
	+Volume = 10817.7974
	SHAKE stats (type/ave/delta) on step 750000
	- 2 1.08995 3.17651e-06
	- 4 0.944955 0
	- 5 0.999953 9.17341e-06
	- 6 109.47 0.000762175
	----------------- Step 750000 ----- CPU = 2056.6277 (sec) ----------------
	-TotEng = -3392.5471 KinEng = 627.3697 Temp = 289.6370
	-PotEng = -4019.9168 E_bond = 0.3002 E_angle = 3.4645
	-E_dihed = 1.1905 E_impro = 0.0000 E_vdwl = 749.6915
	-E_coul = 14649.8348 E_long = -19424.3982 Press = -685.7394
	-Volume = 11054.1607
	+ 2 1.09001 1.35671e-06
	+ 4 0.945014 0
	+ 5 1.00001 8.03904e-06
	+ 6 109.47 0.000933044
	+---------------- Step 750000 ----- CPU = 2471.0780 (sec) ----------------
	+TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661
	+PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112
	+E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989
	+Volume = 11034.6913
	SHAKE stats (type/ave/delta) on step 755000
	- 2 1.09 2.85155e-07
	- 4 0.944999 0
	- 5 0.999999 3.77215e-06
	- 6 109.47 0.000445125
	----------------- Step 755000 ----- CPU = 2069.2206 (sec) ----------------
	-TotEng = -3388.9082 KinEng = 628.2794 Temp = 290.0570
	-PotEng = -4017.1876 E_bond = 0.3422 E_angle = 1.7571
	-E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 747.2986
	-E_coul = 14655.8997 E_long = -19422.5714 Press = -715.8265
	-Volume = 11020.5335
	+ 2 1.09003 3.07666e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.21931e-06
	+ 6 109.47 0.000465758
	+---------------- Step 755000 ----- CPU = 2486.3569 (sec) ----------------
	+TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157
	+PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615
	+E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340
	+E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669
	+Volume = 11295.0763
	SHAKE stats (type/ave/delta) on step 760000
	- 2 1.09002 1.96276e-06
	- 4 0.945018 0
	- 5 1.00002 7.39368e-06
	- 6 109.47 0.0006306
	----------------- Step 760000 ----- CPU = 2082.2004 (sec) ----------------
	-TotEng = -3340.6489 KinEng = 651.9428 Temp = 300.9816
	-PotEng = -3992.5917 E_bond = 0.1111 E_angle = 2.6419
	-E_dihed = 2.0098 E_impro = 0.0000 E_vdwl = 788.0260
	-E_coul = 14636.9069 E_long = -19422.2873 Press = 772.8385
	-Volume = 10801.2640
	+ 2 1.09003 1.48053e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.0816e-05
	+ 6 109.47 0.000752112
	+---------------- Step 760000 ----- CPU = 2501.5872 (sec) ----------------
	+TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588
	+PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869
	+E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067
	+E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233
	+Volume = 10996.5660
	SHAKE stats (type/ave/delta) on step 765000
	- 2 1.08997 1.14401e-06
	- 4 0.944976 0
	- 5 0.999975 6.75574e-06
	- 6 109.47 0.000639344
	----------------- Step 765000 ----- CPU = 2094.5909 (sec) ----------------
	-TotEng = -3298.6157 KinEng = 686.0172 Temp = 316.7127
	-PotEng = -3984.6329 E_bond = 0.0287 E_angle = 4.4521
	-E_dihed = 1.1832 E_impro = 0.0000 E_vdwl = 757.8357
	-E_coul = 14675.1997 E_long = -19423.3323 Press = 19.4307
	-Volume = 11020.8490
	+ 2 1.0901 1.05674e-06
	+ 4 0.94509 0
	+ 5 1.0001 7.41385e-06
	+ 6 109.47 0.000573533
	+---------------- Step 765000 ----- CPU = 2517.0341 (sec) ----------------
	+TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103
	+PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720
	+E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370
	+E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093
	+Volume = 11189.7670
	SHAKE stats (type/ave/delta) on step 770000
	- 2 1.09 2.80744e-06
	- 4 0.945001 0
	- 5 1 1.02502e-05
	- 6 109.47 0.000919606
	----------------- Step 770000 ----- CPU = 2107.6452 (sec) ----------------
	-TotEng = -3406.4168 KinEng = 647.3046 Temp = 298.8403
	-PotEng = -4053.7215 E_bond = 0.5748 E_angle = 2.1822
	-E_dihed = 0.9496 E_impro = 0.0000 E_vdwl = 724.0991
	-E_coul = 14642.0028 E_long = -19423.5300 Press = -1453.1366
	-Volume = 11041.9161
	+ 2 1.08998 9.65989e-07
	+ 4 0.944979 0
	+ 5 0.999978 5.46148e-06
	+ 6 109.47 0.000520313
	+---------------- Step 770000 ----- CPU = 2532.3283 (sec) ----------------
	+TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174
	+PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181
	+E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080
	+E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673
	+Volume = 10786.0831
	SHAKE stats (type/ave/delta) on step 775000
	- 2 1.08992 2.14714e-06
	- 4 0.94493 0
	- 5 0.999927 2.00488e-05
	- 6 109.47 0.00142723
	----------------- Step 775000 ----- CPU = 2120.6877 (sec) ----------------
	-TotEng = -3298.3679 KinEng = 658.8786 Temp = 304.1836
	-PotEng = -3957.2465 E_bond = 0.2653 E_angle = 4.9424
	-E_dihed = 0.0731 E_impro = 0.0000 E_vdwl = 734.4762
	-E_coul = 14725.0112 E_long = -19422.0147 Press = -676.1528
	-Volume = 11198.7120
	+ 2 1.08989 4.81468e-07
	+ 4 0.944905 0
	+ 5 0.999901 3.99088e-06
	+ 6 109.47 0.000378314
	+---------------- Step 775000 ----- CPU = 2547.0687 (sec) ----------------
	+TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040
	+PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781
	+E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196
	+E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855
	+Volume = 10794.6966
	SHAKE stats (type/ave/delta) on step 780000
	- 2 1.08989 1.26978e-06
	- 4 0.9449 1.33227e-15
	- 5 0.999896 9.09382e-06
	- 6 109.47 0.000582935
	----------------- Step 780000 ----- CPU = 2135.2193 (sec) ----------------
	-TotEng = -3364.1065 KinEng = 668.6645 Temp = 308.7015
	-PotEng = -4032.7710 E_bond = 0.8010 E_angle = 4.1138
	-E_dihed = 0.7755 E_impro = 0.0000 E_vdwl = 823.2231
	-E_coul = 14563.8110 E_long = -19425.4955 Press = 1362.5893
	-Volume = 10719.7777
	+ 2 1.09005 5.50779e-07
	+ 4 0.945043 0
	+ 5 1.00005 5.61473e-06
	+ 6 109.47 0.000549909
	+---------------- Step 780000 ----- CPU = 2563.2340 (sec) ----------------
	+TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990
	+PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145
	+E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367
	+E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813
	+Volume = 11193.7836
	SHAKE stats (type/ave/delta) on step 785000
	- 2 1.09 3.84556e-06
	- 4 0.945 0
	- 5 0.999999 8.33296e-06
	- 6 109.47 0.000700733
	----------------- Step 785000 ----- CPU = 2149.1625 (sec) ----------------
	-TotEng = -3341.3459 KinEng = 646.4930 Temp = 298.4656
	-PotEng = -3987.8389 E_bond = 0.0634 E_angle = 4.5427
	-E_dihed = 1.4356 E_impro = 0.0000 E_vdwl = 727.2654
	-E_coul = 14704.4204 E_long = -19425.5664 Press = -942.2499
	-Volume = 11193.2659
	+ 2 1.08988 1.26505e-06
	+ 4 0.944899 0
	+ 5 0.999894 4.59534e-06
	+ 6 109.47 0.00044268
	+---------------- Step 785000 ----- CPU = 2579.4477 (sec) ----------------
	+TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908
	+PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277
	+E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447
	+Volume = 10967.6021
	SHAKE stats (type/ave/delta) on step 790000
	- 2 1.09 4.44281e-07
	- 4 0.944999 0
	- 5 1 3.8749e-06
	- 6 109.47 0.000377783
	----------------- Step 790000 ----- CPU = 2162.9793 (sec) ----------------
	-TotEng = -3309.8319 KinEng = 683.0239 Temp = 315.3308
	-PotEng = -3992.8559 E_bond = 0.3193 E_angle = 3.8094
	-E_dihed = 0.9928 E_impro = 0.0000 E_vdwl = 756.5833
	-E_coul = 14666.1104 E_long = -19420.6710 Press = -174.7273
	-Volume = 11002.5191
	+ 2 1.08999 3.31294e-07
	+ 4 0.944995 0
	+ 5 0.999995 4.17145e-06
	+ 6 109.47 0.000410847
	+---------------- Step 790000 ----- CPU = 2596.4760 (sec) ----------------
	+TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730
	+PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794
	+E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344
	+E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725
	+Volume = 10854.6081
	SHAKE stats (type/ave/delta) on step 795000
	- 2 1.08994 8.9922e-07
	- 4 0.944952 0
	- 5 0.999949 5.86543e-06
	- 6 109.47 0.000524502
	----------------- Step 795000 ----- CPU = 2176.9793 (sec) ----------------
	-TotEng = -3350.6896 KinEng = 637.9914 Temp = 294.5407
	-PotEng = -3988.6810 E_bond = 0.6152 E_angle = 6.5717
	-E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 784.0450
	-E_coul = 14643.1284 E_long = -19423.2039 Press = 902.8390
	-Volume = 10665.8405
	+ 2 1.08993 3.01532e-07
	+ 4 0.944941 0
	+ 5 0.999939 5.72528e-06
	+ 6 109.47 0.000471864
	+---------------- Step 795000 ----- CPU = 2613.3136 (sec) ----------------
	+TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154
	+PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391
	+E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932
	+E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015
	+Volume = 11094.5246
	SHAKE stats (type/ave/delta) on step 800000
	- 2 1.08993 5.04345e-07
	- 4 0.94494 0
	- 5 0.999939 3.99608e-06
	- 6 109.47 0.00037781
	----------------- Step 800000 ----- CPU = 2190.6592 (sec) ----------------
	-TotEng = -3382.4810 KinEng = 645.6100 Temp = 298.0579
	-PotEng = -4028.0910 E_bond = 0.8327 E_angle = 8.2741
	-E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 742.3731
	-E_coul = 14643.3738 E_long = -19423.1816 Press = -649.2366
	-Volume = 11036.8965
	+ 2 1.09014 1.28871e-06
	+ 4 0.945121 0
	+ 5 1.00013 5.46071e-06
	+ 6 109.47 0.000456658
	+---------------- Step 800000 ----- CPU = 2630.0002 (sec) ----------------
	+TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748
	+PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418
	+E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570
	+E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748
	+Volume = 10658.7625
	SHAKE stats (type/ave/delta) on step 805000
	- 2 1.0901 2.80578e-06
	- 4 0.945086 0
	- 5 1.00009 9.08581e-06
	- 6 109.47 0.000992564
	----------------- Step 805000 ----- CPU = 2204.4312 (sec) ----------------
	-TotEng = -3375.7648 KinEng = 619.5815 Temp = 286.0414
	-PotEng = -3995.3463 E_bond = 0.7724 E_angle = 5.9572
	-E_dihed = 1.0012 E_impro = 0.0000 E_vdwl = 721.1468
	-E_coul = 14698.6775 E_long = -19422.9014 Press = -1049.9119
	-Volume = 10999.6988
	+ 2 1.08996 8.32091e-08
	+ 4 0.944965 0
	+ 5 0.999964 4.26077e-06
	+ 6 109.47 0.000356195
	+---------------- Step 805000 ----- CPU = 2646.5180 (sec) ----------------
	+TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114
	+PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260
	+E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142
	+E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480
	+Volume = 11081.3224
	SHAKE stats (type/ave/delta) on step 810000
	- 2 1.09012 4.46598e-06
	- 4 0.945103 1.11022e-15
	- 5 1.00011 1.14082e-05
	- 6 109.47 0.000914691
	----------------- Step 810000 ----- CPU = 2218.1922 (sec) ----------------
	-TotEng = -3355.0410 KinEng = 635.7164 Temp = 293.4904
	-PotEng = -3990.7575 E_bond = 0.2686 E_angle = 9.8174
	-E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 817.8245
	-E_coul = 14605.8708 E_long = -19424.8866 Press = 1166.4632
	-Volume = 10867.9167
	+ 2 1.08992 7.9878e-07
	+ 4 0.944929 0
	+ 5 0.999925 5.73848e-06
	+ 6 109.47 0.000558535
	+---------------- Step 810000 ----- CPU = 2663.2987 (sec) ----------------
	+TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102
	+PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176
	+E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092
	+E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521
	+Volume = 10888.6677
	SHAKE stats (type/ave/delta) on step 815000
	- 2 1.08994 4.77128e-06
	- 4 0.944948 0
	- 5 0.999946 1.02329e-05
	- 6 109.47 0.00081538
	----------------- Step 815000 ----- CPU = 2232.1839 (sec) ----------------
	-TotEng = -3341.4605 KinEng = 633.6985 Temp = 292.5588
	-PotEng = -3975.1590 E_bond = 0.0831 E_angle = 9.6677
	-E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 724.2938
	-E_coul = 14715.4830 E_long = -19425.3168 Press = -799.7834
	-Volume = 11039.1645
	+ 2 1.09004 1.14559e-06
	+ 4 0.945034 0
	+ 5 1.00004 6.16133e-06
	+ 6 109.47 0.000537153
	+---------------- Step 815000 ----- CPU = 2680.3205 (sec) ----------------
	+TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346
	+PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432
	+E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790
	+E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616
	+Volume = 11313.9846
	SHAKE stats (type/ave/delta) on step 820000
	- 2 1.09002 3.54099e-06
	- 4 0.945016 0
	- 5 1.00002 1.02659e-05
	- 6 109.47 0.000836864
	----------------- Step 820000 ----- CPU = 2246.3868 (sec) ----------------
	-TotEng = -3337.8871 KinEng = 669.9376 Temp = 309.2893
	-PotEng = -4007.8247 E_bond = 0.2953 E_angle = 3.9596
	-E_dihed = 0.2389 E_impro = 0.0000 E_vdwl = 739.1384
	-E_coul = 14670.9068 E_long = -19422.3638 Press = -705.1075
	-Volume = 11018.8110
	+ 2 1.09 9.6519e-07
	+ 4 0.945003 0
	+ 5 1 9.39541e-06
	+ 6 109.47 0.000804458
	+---------------- Step 820000 ----- CPU = 2696.9231 (sec) ----------------
	+TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988
	+PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797
	+E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410
	+E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339
	+Volume = 11112.6620
	SHAKE stats (type/ave/delta) on step 825000
	- 2 1.08985 2.84582e-06
	- 4 0.94487 0
	- 5 0.999864 9.6068e-06
	- 6 109.47 0.00111926
	----------------- Step 825000 ----- CPU = 2260.3068 (sec) ----------------
	-TotEng = -3355.6976 KinEng = 642.3212 Temp = 296.5396
	-PotEng = -3998.0189 E_bond = 0.4086 E_angle = 4.0272
	-E_dihed = 1.0587 E_impro = 0.0000 E_vdwl = 730.7023
	-E_coul = 14686.9767 E_long = -19421.1924 Press = -855.4100
	-Volume = 11141.0813
	+ 2 1.08997 1.33259e-06
	+ 4 0.944974 0
	+ 5 0.999974 8.13997e-06
	+ 6 109.47 0.000635567
	+---------------- Step 825000 ----- CPU = 2713.4546 (sec) ----------------
	+TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780
	+PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031
	+E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010
	+E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949
	+Volume = 10984.1727
	SHAKE stats (type/ave/delta) on step 830000
	- 2 1.0899 2.46739e-06
	- 4 0.944911 0
	- 5 0.999907 8.684e-06
	- 6 109.47 0.000616065
	----------------- Step 830000 ----- CPU = 2274.9200 (sec) ----------------
	-TotEng = -3369.1823 KinEng = 638.3534 Temp = 294.7078
	-PotEng = -4007.5357 E_bond = 0.7516 E_angle = 3.8828
	-E_dihed = 0.4245 E_impro = 0.0000 E_vdwl = 784.3797
	-E_coul = 14627.3771 E_long = -19424.3514 Press = 319.7861
	-Volume = 10866.1197
	+ 2 1.09004 8.25151e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.08278e-06
	+ 6 109.47 0.000568101
	+---------------- Step 830000 ----- CPU = 2729.7949 (sec) ----------------
	+TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166
	+PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888
	+E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265
	+E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756
	+Volume = 11077.8449
	SHAKE stats (type/ave/delta) on step 835000
	- 2 1.08991 1.50289e-06
	- 4 0.944924 0
	- 5 0.99992 5.88623e-06
	- 6 109.47 0.000560553
	----------------- Step 835000 ----- CPU = 2289.6436 (sec) ----------------
	-TotEng = -3391.0699 KinEng = 633.5530 Temp = 292.4916
	-PotEng = -4024.6229 E_bond = 0.7586 E_angle = 4.9587
	-E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 712.7073
	-E_coul = 14682.1581 E_long = -19425.4251 Press = -1417.9709
	-Volume = 11038.0707
	+ 2 1.09009 6.72695e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.92523e-06
	+ 6 109.47 0.000389242
	+---------------- Step 835000 ----- CPU = 2746.1420 (sec) ----------------
	+TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633
	+PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519
	+E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811
	+E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175
	+Volume = 11161.9530
	SHAKE stats (type/ave/delta) on step 840000
	- 2 1.08998 6.22017e-07
	- 4 0.944981 0
	- 5 0.999981 6.15478e-06
	- 6 109.47 0.000562492
	----------------- Step 840000 ----- CPU = 2304.0915 (sec) ----------------
	-TotEng = -3415.3673 KinEng = 630.5131 Temp = 291.0882
	-PotEng = -4045.8805 E_bond = 0.0254 E_angle = 3.9779
	-E_dihed = 0.2352 E_impro = 0.0000 E_vdwl = 791.9198
	-E_coul = 14580.2785 E_long = -19422.3173 Press = -73.3745
	-Volume = 11005.0971
	+ 2 1.08996 6.37921e-07
	+ 4 0.944964 0
	+ 5 0.999963 6.14692e-06
	+ 6 109.47 0.000624342
	+---------------- Step 840000 ----- CPU = 2762.5032 (sec) ----------------
	+TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776
	+PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466
	+E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425
	+E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041
	+Volume = 10931.9102
	SHAKE stats (type/ave/delta) on step 845000
	- 2 1.09001 1.5494e-06
	- 4 0.945014 0
	- 5 1.00001 7.31935e-06
	- 6 109.47 0.000963766
	----------------- Step 845000 ----- CPU = 2317.9694 (sec) ----------------
	-TotEng = -3360.9485 KinEng = 642.4304 Temp = 296.5900
	-PotEng = -4003.3789 E_bond = 0.1892 E_angle = 4.7156
	-E_dihed = 1.8212 E_impro = 0.0000 E_vdwl = 756.6674
	-E_coul = 14654.3525 E_long = -19421.1247 Press = -403.3941
	-Volume = 11080.3361
	+ 2 1.09012 3.41314e-06
	+ 4 0.9451 0
	+ 5 1.00011 8.49163e-06
	+ 6 109.47 0.000991899
	+---------------- Step 845000 ----- CPU = 2778.9334 (sec) ----------------
	+TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326
	+PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902
	+E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057
	+E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454
	+Volume = 10924.0603
	SHAKE stats (type/ave/delta) on step 850000
	- 2 1.08999 2.57021e-06
	- 4 0.944987 1.77636e-15
	- 5 0.999988 9.10449e-06
	- 6 109.47 0.00076819
	----------------- Step 850000 ----- CPU = 2332.3060 (sec) ----------------
	-TotEng = -3345.2899 KinEng = 618.1795 Temp = 285.3942
	-PotEng = -3963.4695 E_bond = 0.8940 E_angle = 3.6261
	-E_dihed = 1.1794 E_impro = 0.0000 E_vdwl = 797.5672
	-E_coul = 14656.6494 E_long = -19423.3856 Press = 639.9342
	-Volume = 10989.7126
	+ 2 1.09002 1.87892e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.5771e-06
	+ 6 109.47 0.000452768
	+---------------- Step 850000 ----- CPU = 2795.1818 (sec) ----------------
	+TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776
	+PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986
	+E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820
	+E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800
	+Volume = 11026.5530
	SHAKE stats (type/ave/delta) on step 855000
	- 2 1.09 5.56166e-08
	- 4 0.944999 0
	- 5 1 3.44337e-06
	- 6 109.47 0.000363285
	----------------- Step 855000 ----- CPU = 2346.4889 (sec) ----------------
	-TotEng = -3310.7670 KinEng = 664.4078 Temp = 306.7363
	-PotEng = -3975.1748 E_bond = 0.5073 E_angle = 3.1847
	-E_dihed = 0.6729 E_impro = 0.0000 E_vdwl = 742.7228
	-E_coul = 14701.4551 E_long = -19423.7175 Press = -733.6612
	-Volume = 11307.1787
	+ 2 1.09014 3.91321e-07
	+ 4 0.945121 0
	+ 5 1.00013 3.77811e-06
	+ 6 109.47 0.000387475
	+---------------- Step 855000 ----- CPU = 2811.8090 (sec) ----------------
	+TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044
	+PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393
	+E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816
	+E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520
	+Volume = 11116.6788
	SHAKE stats (type/ave/delta) on step 860000
	- 2 1.08997 7.09211e-07
	- 4 0.944976 0
	- 5 0.999976 3.91282e-06
	- 6 109.47 0.000410202
	----------------- Step 860000 ----- CPU = 2360.4400 (sec) ----------------
	-TotEng = -3359.8915 KinEng = 639.9090 Temp = 295.4260
	-PotEng = -3999.8006 E_bond = 0.1615 E_angle = 3.8209
	-E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 747.6754
	-E_coul = 14671.9234 E_long = -19423.8007 Press = -415.1960
	-Volume = 11118.1266
	+ 2 1.09011 1.31253e-07
	+ 4 0.945097 0
	+ 5 1.0001 3.66662e-06
	+ 6 109.47 0.000364998
	+---------------- Step 860000 ----- CPU = 2828.7827 (sec) ----------------
	+TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393
	+PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302
	+E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875
	+E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541
	+Volume = 11068.4446
	SHAKE stats (type/ave/delta) on step 865000
	- 2 1.08996 2.60693e-07
	- 4 0.944969 1.77636e-15
	- 5 0.999968 4.4006e-06
	- 6 109.47 0.000402404
	----------------- Step 865000 ----- CPU = 2374.7748 (sec) ----------------
	-TotEng = -3404.4515 KinEng = 633.1862 Temp = 292.3223
	-PotEng = -4037.6377 E_bond = 0.4655 E_angle = 1.9692
	-E_dihed = 0.9811 E_impro = 0.0000 E_vdwl = 811.7577
	-E_coul = 14572.1822 E_long = -19424.9934 Press = 391.7656
	-Volume = 11030.0791
	+ 2 1.08998 2.61601e-06
	+ 4 0.944981 0
	+ 5 0.999986 1.78694e-05
	+ 6 109.47 0.0012249
	+---------------- Step 865000 ----- CPU = 2845.5118 (sec) ----------------
	+TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838
	+PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117
	+E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546
	+Volume = 10868.7308
	SHAKE stats (type/ave/delta) on step 870000
	- 2 1.09001 4.45857e-06
	- 4 0.945009 1.66533e-15
	- 5 1.00001 1.30554e-05
	- 6 109.47 0.00175391
	----------------- Step 870000 ----- CPU = 2388.9632 (sec) ----------------
	-TotEng = -3333.4947 KinEng = 670.5604 Temp = 309.5768
	-PotEng = -4004.0551 E_bond = 0.4133 E_angle = 3.7114
	-E_dihed = 0.1385 E_impro = 0.0000 E_vdwl = 850.6732
	-E_coul = 14563.3609 E_long = -19422.3525 Press = 1613.8263
	-Volume = 10897.9429
	+ 2 1.09018 9.72272e-07
	+ 4 0.945155 0
	+ 5 1.00017 5.95727e-06
	+ 6 109.47 0.000553727
	+---------------- Step 870000 ----- CPU = 2862.5706 (sec) ----------------
	+TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516
	+PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546
	+E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580
	+E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781
	+Volume = 11048.1079
	SHAKE stats (type/ave/delta) on step 875000
	- 2 1.08999 2.44955e-06
	- 4 0.944992 0
	- 5 0.999994 9.14856e-06
	- 6 109.47 0.000806027
	----------------- Step 875000 ----- CPU = 2403.0499 (sec) ----------------
	-TotEng = -3383.6708 KinEng = 637.4149 Temp = 294.2745
	-PotEng = -4021.0857 E_bond = 0.0806 E_angle = 2.7311
	-E_dihed = 0.7466 E_impro = 0.0000 E_vdwl = 776.7414
	-E_coul = 14621.5389 E_long = -19422.9244 Press = -161.0896
	-Volume = 10994.9004
	+ 2 1.09005 4.24751e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.51354e-06
	+ 6 109.47 0.000387749
	+---------------- Step 875000 ----- CPU = 2879.6410 (sec) ----------------
	+TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869
	+PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493
	+E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705
	+E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381
	+Volume = 10922.3055
	SHAKE stats (type/ave/delta) on step 880000
	- 2 1.09005 5.83018e-06
	- 4 0.945044 0
	- 5 1.00005 1.35144e-05
	- 6 109.47 0.00066849
	----------------- Step 880000 ----- CPU = 2416.0283 (sec) ----------------
	-TotEng = -3332.9484 KinEng = 681.3535 Temp = 314.5596
	-PotEng = -4014.3018 E_bond = 1.3026 E_angle = 2.8721
	-E_dihed = 1.4509 E_impro = 0.0000 E_vdwl = 756.0932
	-E_coul = 14646.9317 E_long = -19422.9524 Press = 103.9431
	-Volume = 10915.8194
	+ 2 1.09004 6.66402e-07
	+ 4 0.945037 0
	+ 5 1.00004 7.08637e-06
	+ 6 109.47 0.00061856
	+---------------- Step 880000 ----- CPU = 2895.4930 (sec) ----------------
	+TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333
	+PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068
	+E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405
	+E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842
	+Volume = 10998.6463
	SHAKE stats (type/ave/delta) on step 885000
	- 2 1.08991 4.71976e-06
	- 4 0.94492 0
	- 5 0.999918 1.45794e-05
	- 6 109.47 0.0012651
	----------------- Step 885000 ----- CPU = 2429.0918 (sec) ----------------
	-TotEng = -3386.5125 KinEng = 648.6727 Temp = 299.4719
	-PotEng = -4035.1852 E_bond = 0.1327 E_angle = 2.4471
	-E_dihed = 1.1309 E_impro = 0.0000 E_vdwl = 786.1481
	-E_coul = 14597.3485 E_long = -19422.3924 Press = 27.3135
	-Volume = 11104.6289
	+ 2 1.09003 6.07662e-06
	+ 4 0.945025 0
	+ 5 1.00003 2.14229e-05
	+ 6 109.47 0.00141326
	+---------------- Step 885000 ----- CPU = 2911.2126 (sec) ----------------
	+TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917
	+PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339
	+E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407
	+E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757
	+Volume = 10787.0088
	SHAKE stats (type/ave/delta) on step 890000
	- 2 1.09 1.62346e-06
	- 4 0.945003 0
	- 5 1 6.57441e-06
	- 6 109.47 0.000715892
	----------------- Step 890000 ----- CPU = 2441.9351 (sec) ----------------
	-TotEng = -3285.1843 KinEng = 676.2164 Temp = 312.1880
	-PotEng = -3961.4007 E_bond = 0.1510 E_angle = 5.3135
	-E_dihed = 0.0797 E_impro = 0.0000 E_vdwl = 789.7227
	-E_coul = 14666.8550 E_long = -19423.5226 Press = 664.7811
	-Volume = 11133.3970
	+ 2 1.09004 6.89178e-07
	+ 4 0.945037 0
	+ 5 1.00004 5.36652e-06
	+ 6 109.47 0.000437015
	+---------------- Step 890000 ----- CPU = 2926.8391 (sec) ----------------
	+TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489
	+PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868
	+E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754
	+E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224
	+Volume = 10786.8344
	SHAKE stats (type/ave/delta) on step 895000
	- 2 1.09001 2.14644e-06
	- 4 0.94501 0
	- 5 1.00001 9.8807e-06
	- 6 109.47 0.00135924
	----------------- Step 895000 ----- CPU = 2455.1368 (sec) ----------------
	-TotEng = -3336.5852 KinEng = 654.9918 Temp = 302.3892
	-PotEng = -3991.5770 E_bond = 0.8668 E_angle = 2.3759
	-E_dihed = 0.3251 E_impro = 0.0000 E_vdwl = 814.6783
	-E_coul = 14613.9936 E_long = -19423.8168 Press = 1123.5861
	-Volume = 10888.9037
	+ 2 1.09009 1.20702e-06
	+ 4 0.94508 0
	+ 5 1.00009 5.8308e-06
	+ 6 109.47 0.000539271
	+---------------- Step 895000 ----- CPU = 2942.5160 (sec) ----------------
	+TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976
	+PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794
	+E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252
	+E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233
	+Volume = 10822.4583
	SHAKE stats (type/ave/delta) on step 900000
	- 2 1.08996 9.02664e-08
	- 4 0.944963 0
	- 5 0.999961 3.86304e-06
	- 6 109.47 0.000336251
	----------------- Step 900000 ----- CPU = 2468.1560 (sec) ----------------
	-TotEng = -3274.7284 KinEng = 691.2078 Temp = 319.1090
	-PotEng = -3965.9362 E_bond = 0.2579 E_angle = 3.3892
	-E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.5957
	-E_coul = 14687.7992 E_long = -19422.3721 Press = 451.9275
	-Volume = 10909.7661
	+ 2 1.08996 6.92541e-07
	+ 4 0.944969 0
	+ 5 0.999967 4.55819e-06
	+ 6 109.47 0.000448175
	+---------------- Step 900000 ----- CPU = 2958.0015 (sec) ----------------
	+TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028
	+PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846
	+E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070
	+E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196
	+Volume = 11245.8365
	SHAKE stats (type/ave/delta) on step 905000
	- 2 1.09011 8.04147e-07
	- 4 0.945099 0
	- 5 1.0001 7.35979e-06
	- 6 109.47 0.00071599
	----------------- Step 905000 ----- CPU = 2482.2666 (sec) ----------------
	-TotEng = -3364.3947 KinEng = 687.2203 Temp = 317.2681
	-PotEng = -4051.6150 E_bond = 0.6783 E_angle = 3.2416
	-E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 784.0398
	-E_coul = 14583.9377 E_long = -19423.8491 Press = 224.9926
	-Volume = 10752.6218
	+ 2 1.09001 1.20467e-06
	+ 4 0.945006 0
	+ 5 1.00001 4.57933e-06
	+ 6 109.47 0.000463549
	+---------------- Step 905000 ----- CPU = 2974.5149 (sec) ----------------
	+TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334
	+PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854
	+E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503
	+E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650
	+Volume = 10858.8362
	SHAKE stats (type/ave/delta) on step 910000
	- 2 1.08995 1.14501e-06
	- 4 0.944954 0
	- 5 0.999952 9.38264e-06
	- 6 109.47 0.000580851
	----------------- Step 910000 ----- CPU = 2496.3298 (sec) ----------------
	-TotEng = -3314.1181 KinEng = 673.4153 Temp = 310.8948
	-PotEng = -3987.5333 E_bond = 0.4037 E_angle = 2.4799
	-E_dihed = 0.6629 E_impro = 0.0000 E_vdwl = 772.7545
	-E_coul = 14656.1086 E_long = -19419.9429 Press = 673.8181
	-Volume = 10772.7831
	+ 2 1.09001 3.15402e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.67979e-06
	+ 6 109.47 0.00087448
	+---------------- Step 910000 ----- CPU = 2991.2466 (sec) ----------------
	+TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023
	+PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735
	+E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794
	+E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999
	+Volume = 10885.1470
	SHAKE stats (type/ave/delta) on step 915000
	- 2 1.09005 1.16051e-06
	+ 2 1.09005 1.33545e-06
	4 0.945042 0
	- 5 1.00004 6.94809e-06
	- 6 109.47 0.000596256
	----------------- Step 915000 ----- CPU = 2510.1719 (sec) ----------------
	-TotEng = -3339.5370 KinEng = 627.4940 Temp = 289.6944
	-PotEng = -3967.0309 E_bond = 0.1400 E_angle = 3.8849
	-E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.5958
	-E_coul = 14674.8834 E_long = -19422.7560 Press = 790.9309
	-Volume = 10784.3646
	+ 5 1.00005 7.8457e-06
	+ 6 109.47 0.000671826
	+---------------- Step 915000 ----- CPU = 3007.7583 (sec) ----------------
	+TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468
	+PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379
	+E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810
	+E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176
	+Volume = 11054.5685
	SHAKE stats (type/ave/delta) on step 920000
	- 2 1.08996 8.48588e-07
	- 4 0.944963 0
	- 5 0.999961 9.06743e-06
	- 6 109.47 0.000760453
	----------------- Step 920000 ----- CPU = 2524.1569 (sec) ----------------
	-TotEng = -3408.0289 KinEng = 643.2837 Temp = 296.9840
	-PotEng = -4051.3127 E_bond = 0.2728 E_angle = 3.3989
	-E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 787.1133
	-E_coul = 14584.8413 E_long = -19427.1659 Press = -128.8982
	-Volume = 10975.6278
	+ 2 1.08996 1.30211e-06
	+ 4 0.944966 0
	+ 5 0.999965 5.48726e-06
	+ 6 109.47 0.000478001
	+---------------- Step 920000 ----- CPU = 3024.4977 (sec) ----------------
	+TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483
	+PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062
	+E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101
	+E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110
	+Volume = 11145.1478
	SHAKE stats (type/ave/delta) on step 925000
	- 2 1.08995 1.34809e-07
	- 4 0.944959 0
	- 5 0.999958 3.83949e-06
	- 6 109.47 0.000337688
	----------------- Step 925000 ----- CPU = 2537.9362 (sec) ----------------
	-TotEng = -3340.7252 KinEng = 645.5254 Temp = 298.0189
	-PotEng = -3986.2506 E_bond = 0.4927 E_angle = 3.9832
	-E_dihed = 0.4094 E_impro = 0.0000 E_vdwl = 755.8561
	-E_coul = 14676.1647 E_long = -19423.1566 Press = -41.0057
	-Volume = 10850.3803
	+ 2 1.08995 9.62051e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.408e-06
	+ 6 109.47 0.000448488
	+---------------- Step 925000 ----- CPU = 3041.1045 (sec) ----------------
	+TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863
	+PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531
	+E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985
	+E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744
	+Volume = 10975.0798
	SHAKE stats (type/ave/delta) on step 930000
	- 2 1.09001 6.20761e-07
	- 4 0.94501 0
	- 5 1.00001 6.73273e-06
	- 6 109.47 0.00058524
	----------------- Step 930000 ----- CPU = 2551.7838 (sec) ----------------
	-TotEng = -3365.6649 KinEng = 652.1514 Temp = 301.0779
	-PotEng = -4017.8163 E_bond = 0.0736 E_angle = 2.8198
	-E_dihed = 0.4380 E_impro = 0.0000 E_vdwl = 809.5318
	-E_coul = 14594.1846 E_long = -19424.8642 Press = 567.5352
	-Volume = 10996.9135
	+ 2 1.08999 6.35903e-06
	+ 4 0.944988 0
	+ 5 0.999989 1.02991e-05
	+ 6 109.47 0.00134573
	+---------------- Step 930000 ----- CPU = 3057.6001 (sec) ----------------
	+TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082
	+PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532
	+E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449
	+E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746
	+Volume = 10965.2734
	SHAKE stats (type/ave/delta) on step 935000
	- 2 1.09015 2.65012e-06
	- 4 0.945126 0
	- 5 1.00013 7.16085e-06
	- 6 109.47 0.000599203
	----------------- Step 935000 ----- CPU = 2565.4966 (sec) ----------------
	-TotEng = -3319.9670 KinEng = 662.0435 Temp = 305.6448
	-PotEng = -3982.0104 E_bond = 0.0617 E_angle = 4.7951
	-E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 725.4682
	-E_coul = 14714.1376 E_long = -19427.0595 Press = -857.4135
	-Volume = 11164.5725
	+ 2 1.09009 3.05308e-06
	+ 4 0.945075 0
	+ 5 1.00008 6.02111e-06
	+ 6 109.47 0.000560746
	+---------------- Step 935000 ----- CPU = 3074.1159 (sec) ----------------
	+TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914
	+PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003
	+E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445
	+Volume = 11000.7196
	SHAKE stats (type/ave/delta) on step 940000
	- 2 1.09004 9.53908e-08
	- 4 0.945035 0
	- 5 1.00004 3.97125e-06
	- 6 109.47 0.000375776
	----------------- Step 940000 ----- CPU = 2579.2795 (sec) ----------------
	-TotEng = -3370.0738 KinEng = 653.6197 Temp = 301.7558
	-PotEng = -4023.6935 E_bond = 0.1884 E_angle = 2.2935
	-E_dihed = 1.3514 E_impro = 0.0000 E_vdwl = 767.1921
	-E_coul = 14631.3313 E_long = -19426.0500 Press = -123.0460
	-Volume = 10883.1129
	+ 2 1.09013 5.63319e-07
	+ 4 0.945111 0
	+ 5 1.00012 4.25133e-06
	+ 6 109.47 0.000385104
	+---------------- Step 940000 ----- CPU = 3090.4051 (sec) ----------------
	+TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032
	+PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450
	+E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990
	+E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066
	+Volume = 10957.7794
	SHAKE stats (type/ave/delta) on step 945000
	- 2 1.09013 1.21601e-06
	- 4 0.945113 0
	- 5 1.00012 5.57336e-06
	- 6 109.47 0.000498723
	----------------- Step 945000 ----- CPU = 2593.7386 (sec) ----------------
	-TotEng = -3333.3803 KinEng = 653.6892 Temp = 301.7879
	-PotEng = -3987.0695 E_bond = 0.7419 E_angle = 5.6420
	-E_dihed = 1.3693 E_impro = 0.0000 E_vdwl = 731.2133
	-E_coul = 14696.8943 E_long = -19422.9304 Press = -772.3833
	-Volume = 10965.4103
	+ 2 1.08991 5.51751e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.1235e-05
	+ 6 109.47 0.000974432
	+---------------- Step 945000 ----- CPU = 3106.9718 (sec) ----------------
	+TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128
	+PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097
	+E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747
	+E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006
	+Volume = 10793.0768
	SHAKE stats (type/ave/delta) on step 950000
	- 2 1.08999 5.94189e-07
	- 4 0.944995 0
	- 5 0.999995 6.59629e-06
	- 6 109.47 0.00056148
	----------------- Step 950000 ----- CPU = 2607.4942 (sec) ----------------
	-TotEng = -3288.4969 KinEng = 680.0123 Temp = 313.9404
	-PotEng = -3968.5092 E_bond = 0.3365 E_angle = 2.7571
	-E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 727.8061
	-E_coul = 14723.5018 E_long = -19423.1579 Press = -221.6968
	-Volume = 10875.0890
	+ 2 1.08998 3.61363e-07
	+ 4 0.944986 0
	+ 5 0.999987 1.05739e-05
	+ 6 109.47 0.000989447
	+---------------- Step 950000 ----- CPU = 3123.4558 (sec) ----------------
	+TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689
	+PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011
	+E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484
	+E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941
	+Volume = 11162.4856
	SHAKE stats (type/ave/delta) on step 955000
	- 2 1.0901 7.18119e-07
	- 4 0.945083 0
	- 5 1.00009 6.96886e-06
	- 6 109.47 0.000607641
	----------------- Step 955000 ----- CPU = 2621.7262 (sec) ----------------
	-TotEng = -3350.1961 KinEng = 682.6798 Temp = 315.1719
	-PotEng = -4032.8759 E_bond = 0.4493 E_angle = 5.9968
	-E_dihed = 0.2163 E_impro = 0.0000 E_vdwl = 726.8577
	-E_coul = 14658.2479 E_long = -19424.6439 Press = -783.0872
	-Volume = 10853.4326
	+ 2 1.09007 4.42654e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.20563e-06
	+ 6 109.47 0.000380381
	+---------------- Step 955000 ----- CPU = 3139.9133 (sec) ----------------
	+TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028
	+PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209
	+E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462
	+E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689
	+Volume = 11054.3217
	SHAKE stats (type/ave/delta) on step 960000
	- 2 1.08991 1.06157e-06
	- 4 0.944917 0
	- 5 0.999914 1.09891e-05
	- 6 109.47 0.000947149
	----------------- Step 960000 ----- CPU = 2635.5175 (sec) ----------------
	-TotEng = -3364.9734 KinEng = 644.5180 Temp = 297.5538
	-PotEng = -4009.4914 E_bond = 0.0162 E_angle = 2.6225
	-E_dihed = 0.3529 E_impro = 0.0000 E_vdwl = 759.4018
	-E_coul = 14648.4052 E_long = -19420.2900 Press = -92.3208
	-Volume = 10982.0787
	+ 2 1.09017 6.31934e-06
	+ 4 0.945144 0
	+ 5 1.00015 1.22543e-05
	+ 6 109.47 0.000863707
	+---------------- Step 960000 ----- CPU = 3156.4369 (sec) ----------------
	+TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788
	+PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836
	+E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632
	+E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607
	+Volume = 10798.1674
	SHAKE stats (type/ave/delta) on step 965000
	- 2 1.08989 1.8024e-07
	- 4 0.944906 0
	- 5 0.999901 3.28365e-06
	- 6 109.47 0.000362662
	----------------- Step 965000 ----- CPU = 2649.2303 (sec) ----------------
	-TotEng = -3329.7663 KinEng = 658.3966 Temp = 303.9611
	-PotEng = -3988.1630 E_bond = 0.5783 E_angle = 1.0545
	-E_dihed = 0.4333 E_impro = 0.0000 E_vdwl = 730.0194
	-E_coul = 14702.8332 E_long = -19423.0817 Press = -53.1108
	-Volume = 10614.8300
	+ 2 1.09002 1.35616e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.00784e-06
	+ 6 109.47 0.00079341
	+---------------- Step 965000 ----- CPU = 3172.8276 (sec) ----------------
	+TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053
	+PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404
	+E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244
	+E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004
	+Volume = 11116.1567
	SHAKE stats (type/ave/delta) on step 970000
	- 2 1.08998 2.30483e-06
	- 4 0.94498 0
	- 5 0.99998 8.14537e-06
	- 6 109.47 0.000973054
	----------------- Step 970000 ----- CPU = 2663.0571 (sec) ----------------
	-TotEng = -3340.5865 KinEng = 630.6216 Temp = 291.1383
	-PotEng = -3971.2081 E_bond = 0.6211 E_angle = 3.6576
	-E_dihed = 0.3180 E_impro = 0.0000 E_vdwl = 776.4395
	-E_coul = 14669.8867 E_long = -19422.1310 Press = 322.0886
	-Volume = 11124.1630
	+ 2 1.08987 2.27803e-06
	+ 4 0.944884 0
	+ 5 0.999878 7.15192e-06
	+ 6 109.47 0.000604062
	+---------------- Step 970000 ----- CPU = 3189.8481 (sec) ----------------
	+TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418
	+PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432
	+E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589
	+E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128
	+Volume = 11061.7005
	SHAKE stats (type/ave/delta) on step 975000
	- 2 1.09001 6.39256e-07
	- 4 0.945009 0
	- 5 1.00001 4.02891e-06
	- 6 109.47 0.000452116
	----------------- Step 975000 ----- CPU = 2677.3864 (sec) ----------------
	-TotEng = -3343.7675 KinEng = 645.8326 Temp = 298.1607
	-PotEng = -3989.6001 E_bond = 0.2684 E_angle = 6.6418
	-E_dihed = 1.3897 E_impro = 0.0000 E_vdwl = 780.4209
	-E_coul = 14645.1585 E_long = -19423.4794 Press = 672.2880
	-Volume = 10741.3633
	+ 2 1.09004 2.29205e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.24793e-06
	+ 6 109.47 0.000625121
	+---------------- Step 975000 ----- CPU = 3206.6155 (sec) ----------------
	+TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177
	+PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695
	+E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467
	+E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843
	+Volume = 11004.0436
	SHAKE stats (type/ave/delta) on step 980000
	- 2 1.08995 1.33136e-06
	- 4 0.944955 0
	- 5 0.999953 4.74049e-06
	- 6 109.47 0.000408965
	----------------- Step 980000 ----- CPU = 2691.3316 (sec) ----------------
	-TotEng = -3292.6768 KinEng = 668.3193 Temp = 308.5421
	-PotEng = -3960.9961 E_bond = 0.2217 E_angle = 5.1666
	-E_dihed = 0.9049 E_impro = 0.0000 E_vdwl = 825.5845
	-E_coul = 14630.0718 E_long = -19422.9457 Press = 1909.6763
	-Volume = 10803.7998
	+ 2 1.08993 3.67059e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.56506e-06
	+ 6 109.47 0.000415944
	+---------------- Step 980000 ----- CPU = 3223.2597 (sec) ----------------
	+TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622
	+PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744
	+E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230
	+E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083
	+Volume = 10982.1944
	SHAKE stats (type/ave/delta) on step 985000
	- 2 1.08992 1.23515e-06
	- 4 0.944926 0
	- 5 0.999923 4.42938e-06
	- 6 109.47 0.000462728
	----------------- Step 985000 ----- CPU = 2705.3649 (sec) ----------------
	-TotEng = -3341.6983 KinEng = 675.7631 Temp = 311.9787
	-PotEng = -4017.4614 E_bond = 0.1407 E_angle = 2.2834
	-E_dihed = 0.4710 E_impro = 0.0000 E_vdwl = 717.4803
	-E_coul = 14684.6159 E_long = -19422.4527 Press = -900.2445
	-Volume = 10902.5187
	+ 2 1.09 1.68639e-06
	+ 4 0.945 0
	+ 5 1 6.01847e-06
	+ 6 109.47 0.000452902
	+---------------- Step 985000 ----- CPU = 3240.0440 (sec) ----------------
	+TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600
	+PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532
	+E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987
	+Volume = 10765.8438
	SHAKE stats (type/ave/delta) on step 990000
	- 2 1.0899 5.41355e-07
	- 4 0.944912 0
	- 5 0.999908 5.61997e-06
	- 6 109.47 0.000428622
	----------------- Step 990000 ----- CPU = 2719.0441 (sec) ----------------
	-TotEng = -3349.5114 KinEng = 653.5764 Temp = 301.7358
	-PotEng = -4003.0878 E_bond = 0.5023 E_angle = 4.3452
	-E_dihed = 0.9586 E_impro = 0.0000 E_vdwl = 799.5005
	-E_coul = 14614.7002 E_long = -19423.0947 Press = 204.3596
	-Volume = 11238.0808
	+ 2 1.09004 1.77432e-06
	+ 4 0.945039 0
	+ 5 1.00004 6.79276e-06
	+ 6 109.47 0.000592054
	+---------------- Step 990000 ----- CPU = 3256.4894 (sec) ----------------
	+TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918
	+PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801
	+E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344
	+E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892
	+Volume = 10852.6056
	SHAKE stats (type/ave/delta) on step 995000
	- 2 1.09005 3.03438e-07
	- 4 0.945046 0
	- 5 1.00005 4.54237e-06
	- 6 109.47 0.000387541
	----------------- Step 995000 ----- CPU = 2732.5654 (sec) ----------------
	-TotEng = -3363.0039 KinEng = 687.8171 Temp = 317.5436
	-PotEng = -4050.8210 E_bond = 1.7992 E_angle = 2.5594
	-E_dihed = 0.0880 E_impro = 0.0000 E_vdwl = 829.7627
	-E_coul = 14538.1555 E_long = -19423.1858 Press = 792.4203
	-Volume = 11055.3064
	+ 2 1.09018 1.00763e-06
	+ 4 0.945153 0
	+ 5 1.00016 7.08303e-06
	+ 6 109.47 0.00063335
	+---------------- Step 995000 ----- CPU = 3272.9316 (sec) ----------------
	+TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709
	+PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747
	+E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541
	+E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230
	+Volume = 10937.1449
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 1.0899 2.16115e-06
	- 4 0.944911 0
	- 5 0.999908 7.64429e-06
	- 6 109.47 0.000691806
	----------------- Step 1000000 ----- CPU = 2746.9440 (sec) ----------------
	-TotEng = -3389.0416 KinEng = 651.4481 Temp = 300.7532
	-PotEng = -4040.4897 E_bond = 0.5513 E_angle = 3.8013
	-E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 778.7966
	-E_coul = 14601.7737 E_long = -19426.1476 Press = 45.2150
	-Volume = 10885.3133
	+ 2 1.0899 1.06987e-06
	+ 4 0.944908 0
	+ 5 0.999905 6.50027e-06
	+ 6 109.47 0.000567866
	+---------------- Step 1000000 ----- CPU = 3289.4245 (sec) ----------------
	+TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389
	+PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787
	+E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505
	+E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037
	+Volume = 11030.5007
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 1.09001 1.43747e-06
	- 4 0.945014 0
	- 5 1.00001 7.40444e-06
	- 6 109.47 0.000682436
	----------------- Step 1005000 ----- CPU = 2759.5811 (sec) ----------------
	-TotEng = -3356.5609 KinEng = 659.3415 Temp = 304.3973
	-PotEng = -4015.9024 E_bond = 0.0509 E_angle = 3.5346
	-E_dihed = 0.7521 E_impro = 0.0000 E_vdwl = 782.1303
	-E_coul = 14621.4266 E_long = -19423.7969 Press = -113.4253
	-Volume = 11045.3962
	+ 2 1.09 1.96515e-06
	+ 4 0.945001 0
	+ 5 1 7.21264e-06
	+ 6 109.47 0.000839253
	+---------------- Step 1005000 ----- CPU = 3305.0123 (sec) ----------------
	+TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963
	+PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380
	+E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986
	+E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952
	+Volume = 10974.0796
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 1.09002 3.32145e-07
	- 4 0.945015 0
	- 5 1.00002 5.40167e-06
	- 6 109.47 0.00043647
	----------------- Step 1010000 ----- CPU = 2772.3967 (sec) ----------------
	-TotEng = -3326.2917 KinEng = 626.1081 Temp = 289.0545
	-PotEng = -3952.3998 E_bond = 0.1112 E_angle = 2.7171
	-E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 729.1832
	-E_coul = 14741.0621 E_long = -19425.6608 Press = -408.1638
	-Volume = 10948.1721
	+ 2 1.08992 2.30232e-07
	+ 4 0.944928 0
	+ 5 0.999925 3.49164e-06
	+ 6 109.47 0.000375796
	+---------------- Step 1010000 ----- CPU = 3320.4594 (sec) ----------------
	+TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934
	+PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503
	+E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095
	+E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659
	+Volume = 10945.1316
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 1.09001 3.05228e-06
	- 4 0.945007 0
	- 5 1.00001 1.47779e-05
	- 6 109.47 0.000955994
	----------------- Step 1015000 ----- CPU = 2785.5349 (sec) ----------------
	-TotEng = -3323.5895 KinEng = 675.7477 Temp = 311.9716
	-PotEng = -3999.3372 E_bond = 0.1559 E_angle = 3.7019
	-E_dihed = 1.3918 E_impro = 0.0000 E_vdwl = 770.3509
	-E_coul = 14647.8049 E_long = -19422.7427 Press = 317.5533
	-Volume = 10778.5304
	+ 2 1.09008 5.32276e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.35967e-06
	+ 6 109.47 0.000436439
	+---------------- Step 1015000 ----- CPU = 3335.9084 (sec) ----------------
	+TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486
	+PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158
	+E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391
	+E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922
	+Volume = 11146.0095
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 1.08984 2.10179e-06
	- 4 0.944861 0
	- 5 0.999855 9.20146e-06
	- 6 109.47 0.000871069
	----------------- Step 1020000 ----- CPU = 2798.9050 (sec) ----------------
	-TotEng = -3384.2644 KinEng = 650.4089 Temp = 300.2734
	-PotEng = -4034.6733 E_bond = 0.5409 E_angle = 1.8438
	-E_dihed = 0.1296 E_impro = 0.0000 E_vdwl = 796.7175
	-E_coul = 14592.1912 E_long = -19426.0962 Press = 667.4532
	-Volume = 10798.9443
	+ 2 1.09007 1.99796e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.21883e-06
	+ 6 109.47 0.000365174
	+---------------- Step 1020000 ----- CPU = 3351.1539 (sec) ----------------
	+TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685
	+PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794
	+E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811
	+Volume = 10855.2749
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 1.09001 5.25043e-07
	- 4 0.945007 2.22045e-16
	- 5 1.00001 5.24534e-06
	- 6 109.47 0.000457217
	----------------- Step 1025000 ----- CPU = 2812.4673 (sec) ----------------
	-TotEng = -3341.5428 KinEng = 633.1244 Temp = 292.2937
	-PotEng = -3974.6672 E_bond = 0.1002 E_angle = 2.3416
	-E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 770.2311
	-E_coul = 14674.5849 E_long = -19423.3139 Press = 300.0670
	-Volume = 10982.3067
	+ 2 1.09005 2.31076e-07
	+ 4 0.945044 0
	+ 5 1.00005 3.80861e-06
	+ 6 109.47 0.000393231
	+---------------- Step 1025000 ----- CPU = 3366.1928 (sec) ----------------
	+TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172
	+PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851
	+E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499
	+E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951
	+Volume = 10927.9264
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 1.08998 3.17295e-06
	- 4 0.944985 0
	- 5 0.999985 9.30846e-06
	- 6 109.47 0.000957569
	----------------- Step 1030000 ----- CPU = 2826.4057 (sec) ----------------
	-TotEng = -3344.0997 KinEng = 639.2192 Temp = 295.1075
	-PotEng = -3983.3189 E_bond = 0.0101 E_angle = 2.5878
	-E_dihed = 2.8446 E_impro = 0.0000 E_vdwl = 713.9448
	-E_coul = 14717.2594 E_long = -19419.9655 Press = -1012.5546
	-Volume = 11110.5174
	+ 2 1.08987 2.42999e-06
	+ 4 0.944886 0
	+ 5 0.99988 9.00768e-06
	+ 6 109.47 0.000771016
	+---------------- Step 1030000 ----- CPU = 3382.4256 (sec) ----------------
	+TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450
	+PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214
	+E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473
	+E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254
	+Volume = 10827.0301
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 1.09 5.68596e-07
	- 4 0.945 0
	- 5 1 3.90605e-06
	- 6 109.47 0.000357511
	----------------- Step 1035000 ----- CPU = 2840.8806 (sec) ----------------
	-TotEng = -3263.5860 KinEng = 641.8856 Temp = 296.3385
	-PotEng = -3905.4717 E_bond = 0.2609 E_angle = 3.8326
	-E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 683.0180
	-E_coul = 14830.6535 E_long = -19424.0275 Press = -953.4951
	-Volume = 10912.9124
	+ 2 1.08997 1.5781e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.45976e-06
	+ 6 109.47 0.000379373
	+---------------- Step 1035000 ----- CPU = 3398.9136 (sec) ----------------
	+TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872
	+PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668
	+E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652
	+E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880
	+Volume = 10991.5196
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 1.09004 3.08163e-06
	- 4 0.945036 0
	- 5 1.00004 9.52118e-06
	- 6 109.47 0.000913808
	----------------- Step 1040000 ----- CPU = 2854.7838 (sec) ----------------
	-TotEng = -3405.7128 KinEng = 640.7733 Temp = 295.8250
	-PotEng = -4046.4861 E_bond = 0.0665 E_angle = 3.0579
	-E_dihed = 0.5630 E_impro = 0.0000 E_vdwl = 818.5193
	-E_coul = 14554.5384 E_long = -19423.2313 Press = 374.8943
	-Volume = 11047.5768
	+ 2 1.08997 1.60545e-06
	+ 4 0.94497 0
	+ 5 0.999969 8.94629e-06
	+ 6 109.47 0.000773668
	+---------------- Step 1040000 ----- CPU = 3415.2920 (sec) ----------------
	+TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943
	+PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801
	+E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410
	+Volume = 10906.3162
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 1.08987 8.81005e-07
	- 4 0.944888 0
	- 5 0.999882 6.74877e-06
	- 6 109.47 0.000500999
	----------------- Step 1045000 ----- CPU = 2868.9321 (sec) ----------------
	-TotEng = -3382.0457 KinEng = 627.5101 Temp = 289.7018
	-PotEng = -4009.5558 E_bond = 0.3955 E_angle = 3.4985
	-E_dihed = 0.4935 E_impro = 0.0000 E_vdwl = 832.3734
	-E_coul = 14577.3694 E_long = -19423.6861 Press = 882.7317
	-Volume = 11181.9473
	+ 2 1.09001 2.19349e-06
	+ 4 0.945008 0
	+ 5 1.00001 7.50987e-06
	+ 6 109.47 0.000579381
	+---------------- Step 1045000 ----- CPU = 3431.5607 (sec) ----------------
	+TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731
	+PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593
	+E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995
	+Volume = 10785.0702
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 1.08981 1.49077e-06
	- 4 0.944833 0
	- 5 0.999825 8.94964e-06
	- 6 109.47 0.000839602
	----------------- Step 1050000 ----- CPU = 2883.0667 (sec) ----------------
	-TotEng = -3369.2628 KinEng = 654.7216 Temp = 302.2645
	-PotEng = -4023.9844 E_bond = 0.0543 E_angle = 5.0979
	-E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 794.8903
	-E_coul = 14599.9279 E_long = -19424.1704 Press = 519.6595
	-Volume = 10820.2850
	+ 2 1.08994 4.58257e-07
	+ 4 0.944945 0
	+ 5 0.999943 4.57333e-06
	+ 6 109.47 0.000389319
	+---------------- Step 1050000 ----- CPU = 3447.9339 (sec) ----------------
	+TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343
	+PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030
	+E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983
	+E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330
	+Volume = 10841.7662
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 1.08988 9.40086e-07
	- 4 0.944898 0
	- 5 0.999893 5.37716e-06
	- 6 109.47 0.00046511
	----------------- Step 1055000 ----- CPU = 2897.7296 (sec) ----------------
	-TotEng = -3348.7987 KinEng = 648.7928 Temp = 299.5273
	-PotEng = -3997.5915 E_bond = 2.0813 E_angle = 4.7394
	-E_dihed = 0.3293 E_impro = 0.0000 E_vdwl = 758.5831
	-E_coul = 14659.1436 E_long = -19422.4681 Press = -276.8481
	-Volume = 11138.0173
	+ 2 1.09002 1.4991e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.4464e-05
	+ 6 109.47 0.000959715
	+---------------- Step 1055000 ----- CPU = 3464.2016 (sec) ----------------
	+TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261
	+PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620
	+E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401
	+E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563
	+Volume = 11092.7701
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 1.09008 4.12697e-06
	- 4 0.945069 0
	- 5 1.00007 1.15802e-05
	- 6 109.47 0.000924798
	----------------- Step 1060000 ----- CPU = 2911.7459 (sec) ----------------
	-TotEng = -3409.0344 KinEng = 639.4494 Temp = 295.2138
	-PotEng = -4048.4838 E_bond = 0.0357 E_angle = 3.7035
	-E_dihed = 0.1524 E_impro = 0.0000 E_vdwl = 813.1966
	-E_coul = 14559.9459 E_long = -19425.5178 Press = 472.0185
	-Volume = 10991.9319
	+ 2 1.09005 4.12738e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.21373e-05
	+ 6 109.47 0.00098713
	+---------------- Step 1060000 ----- CPU = 3480.6139 (sec) ----------------
	+TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413
	+PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006
	+E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102
	+E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476
	+Volume = 11011.4284
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 1.08987 2.08075e-06
	- 4 0.944887 0
	- 5 0.99988 2.01694e-05
	- 6 109.47 0.00123342
	----------------- Step 1065000 ----- CPU = 2925.3733 (sec) ----------------
	-TotEng = -3378.4796 KinEng = 671.8419 Temp = 310.1684
	-PotEng = -4050.3216 E_bond = 0.7041 E_angle = 3.5715
	-E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 726.2654
	-E_coul = 14643.3051 E_long = -19424.6230 Press = -1372.2296
	-Volume = 11075.6788
	+ 2 1.09006 1.03187e-06
	+ 4 0.945048 0
	+ 5 1.00005 3.31028e-06
	+ 6 109.47 0.000355844
	+---------------- Step 1065000 ----- CPU = 3497.2158 (sec) ----------------
	+TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930
	+PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768
	+E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830
	+E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994
	+Volume = 11202.1432
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 1.08991 1.28653e-06
	- 4 0.944921 0
	- 5 0.999918 6.29866e-06
	- 6 109.47 0.000522159
	----------------- Step 1070000 ----- CPU = 2939.4634 (sec) ----------------
	-TotEng = -3434.2505 KinEng = 592.8082 Temp = 273.6810
	-PotEng = -4027.0587 E_bond = 1.2864 E_angle = 5.2478
	-E_dihed = 1.0824 E_impro = 0.0000 E_vdwl = 754.0054
	-E_coul = 14636.1260 E_long = -19424.8067 Press = -799.3906
	-Volume = 11018.5730
	+ 2 1.09003 3.37427e-06
	+ 4 0.945024 0
	+ 5 1.00003 7.6831e-06
	+ 6 109.47 0.000731212
	+---------------- Step 1070000 ----- CPU = 3513.8979 (sec) ----------------
	+TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476
	+PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634
	+E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441
	+E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705
	+Volume = 11383.7823
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 1.09009 1.3057e-07
	- 4 0.945078 0
	- 5 1.00008 4.2383e-06
	- 6 109.47 0.000401904
	----------------- Step 1075000 ----- CPU = 2953.3324 (sec) ----------------
	-TotEng = -3364.7595 KinEng = 662.6715 Temp = 305.9347
	-PotEng = -4027.4310 E_bond = 0.8087 E_angle = 3.2347
	-E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 790.4066
	-E_coul = 14602.5781 E_long = -19424.5689 Press = 681.0129
	-Volume = 10742.8090
	+ 2 1.09006 1.07642e-06
	+ 4 0.945051 0
	+ 5 1.00006 8.48088e-06
	+ 6 109.47 0.000714341
	+---------------- Step 1075000 ----- CPU = 3530.5444 (sec) ----------------
	+TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097
	+PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974
	+E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858
	+E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082
	+Volume = 10618.7968
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 1.09002 4.24482e-08
	- 4 0.945021 0
	- 5 1.00002 4.15776e-06
	- 6 109.47 0.000377182
	----------------- Step 1080000 ----- CPU = 2967.4694 (sec) ----------------
	-TotEng = -3400.7263 KinEng = 626.8313 Temp = 289.3884
	-PotEng = -4027.5575 E_bond = 0.1661 E_angle = 3.7864
	-E_dihed = 0.7067 E_impro = 0.0000 E_vdwl = 849.9250
	-E_coul = 14540.8985 E_long = -19423.0403 Press = 822.9509
	-Volume = 11183.7732
	+ 2 1.0899 6.19231e-07
	+ 4 0.944915 0
	+ 5 0.999911 5.20514e-06
	+ 6 109.47 0.000425038
	+---------------- Step 1080000 ----- CPU = 3547.3426 (sec) ----------------
	+TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780
	+PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925
	+E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886
	+E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777
	+Volume = 10996.2246
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 1.09009 1.92129e-06
	- 4 0.94508 0
	- 5 1.00009 6.16121e-06
	- 6 109.47 0.000697043
	----------------- Step 1085000 ----- CPU = 2981.2463 (sec) ----------------
	-TotEng = -3279.9731 KinEng = 685.0268 Temp = 316.2555
	-PotEng = -3964.9999 E_bond = 0.0014 E_angle = 3.8106
	-E_dihed = 2.5713 E_impro = 0.0000 E_vdwl = 791.0659
	-E_coul = 14661.3241 E_long = -19423.7732 Press = 581.4177
	-Volume = 11137.1680
	+ 2 1.09004 3.33896e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.11649e-06
	+ 6 109.47 0.000400455
	+---------------- Step 1085000 ----- CPU = 3564.1347 (sec) ----------------
	+TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135
	+PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872
	+E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099
	+E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647
	+Volume = 10769.9253
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 1.08985 2.43982e-06
	- 4 0.944876 0
	- 5 0.999866 7.11793e-06
	- 6 109.47 0.000746726
	----------------- Step 1090000 ----- CPU = 2995.9716 (sec) ----------------
	-TotEng = -3348.4453 KinEng = 649.9658 Temp = 300.0689
	-PotEng = -3998.4111 E_bond = 0.0646 E_angle = 5.3409
	-E_dihed = 1.4186 E_impro = 0.0000 E_vdwl = 785.2728
	-E_coul = 14632.7596 E_long = -19423.2677 Press = 615.6617
	-Volume = 10912.7909
	+ 2 1.08987 1.09507e-06
	+ 4 0.94489 0
	+ 5 0.999884 7.73473e-06
	+ 6 109.47 0.000528111
	+---------------- Step 1090000 ----- CPU = 3580.7979 (sec) ----------------
	+TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478
	+PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170
	+E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530
	+E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250
	+Volume = 10737.9327
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 1.08988 2.01865e-06
	- 4 0.9449 0
	- 5 0.999895 7.79855e-06
	- 6 109.47 0.000642713
	----------------- Step 1095000 ----- CPU = 3010.2791 (sec) ----------------
	-TotEng = -3399.4845 KinEng = 617.2576 Temp = 284.9685
	-PotEng = -4016.7421 E_bond = 0.4499 E_angle = 2.9825
	-E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 758.2414
	-E_coul = 14644.7888 E_long = -19423.4219 Press = -631.4566
	-Volume = 11093.1140
	+ 2 1.08998 1.93255e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.84094e-06
	+ 6 109.47 0.000366625
	+---------------- Step 1095000 ----- CPU = 3597.3515 (sec) ----------------
	+TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536
	+PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962
	+E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685
	+E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805
	+Volume = 11016.1607
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 1.08995 3.00036e-06
	- 4 0.944956 0
	- 5 0.999955 7.73034e-06
	- 6 109.47 0.000830271
	----------------- Step 1100000 ----- CPU = 3024.2140 (sec) ----------------
	-TotEng = -3276.5658 KinEng = 675.9149 Temp = 312.0488
	-PotEng = -3952.4807 E_bond = 0.1504 E_angle = 3.1408
	-E_dihed = 0.8512 E_impro = 0.0000 E_vdwl = 740.1163
	-E_coul = 14724.9968 E_long = -19421.7362 Press = -287.5609
	-Volume = 11111.0984
	+ 2 1.09 4.43377e-07
	+ 4 0.944999 0
	+ 5 1 4.89195e-06
	+ 6 109.47 0.000452464
	+---------------- Step 1100000 ----- CPU = 3613.9708 (sec) ----------------
	+TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875
	+PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270
	+E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679
	+E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815
	+Volume = 10776.6881
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 1.08988 1.22851e-06
	- 4 0.944899 0
	- 5 0.999894 4.33985e-06
	- 6 109.47 0.000429432
	----------------- Step 1105000 ----- CPU = 3038.5033 (sec) ----------------
	-TotEng = -3310.4563 KinEng = 673.2302 Temp = 310.8093
	-PotEng = -3983.6865 E_bond = 1.0792 E_angle = 6.0763
	-E_dihed = 0.0633 E_impro = 0.0000 E_vdwl = 769.1424
	-E_coul = 14661.0497 E_long = -19421.0973 Press = 130.9121
	-Volume = 10932.4852
	+ 2 1.08995 1.79439e-07
	+ 4 0.944955 0
	+ 5 0.999954 3.76963e-06
	+ 6 109.47 0.000369681
	+---------------- Step 1105000 ----- CPU = 3630.6393 (sec) ----------------
	+TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620
	+PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934
	+E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987
	+E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930
	+Volume = 10954.1201
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 1.08999 1.58116e-06
	- 4 0.944996 0
	- 5 0.999996 5.27179e-06
	- 6 109.47 0.000566871
	----------------- Step 1110000 ----- CPU = 3053.0064 (sec) ----------------
	-TotEng = -3332.4908 KinEng = 650.7083 Temp = 300.4117
	-PotEng = -3983.1991 E_bond = 0.3830 E_angle = 3.3424
	-E_dihed = 0.1161 E_impro = 0.0000 E_vdwl = 757.4243
	-E_coul = 14677.1474 E_long = -19421.6123 Press = 178.7947
	-Volume = 10926.0152
	+ 2 1.08991 1.66546e-06
	+ 4 0.944924 0
	+ 5 0.99992 7.54965e-06
	+ 6 109.47 0.00113139
	+---------------- Step 1110000 ----- CPU = 3647.3197 (sec) ----------------
	+TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363
	+PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205
	+E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299
	+E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420
	+Volume = 10917.7804
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 1.09019 7.32667e-06
	- 4 0.945157 0
	- 5 1.00017 1.31321e-05
	- 6 109.47 0.0010715
	----------------- Step 1115000 ----- CPU = 3067.4572 (sec) ----------------
	-TotEng = -3288.6455 KinEng = 695.5732 Temp = 321.1244
	-PotEng = -3984.2187 E_bond = 0.3675 E_angle = 3.0317
	-E_dihed = 1.1961 E_impro = 0.0000 E_vdwl = 708.9005
	-E_coul = 14727.9726 E_long = -19425.6872 Press = -958.1310
	-Volume = 11054.1945
	+ 2 1.08995 4.6271e-07
	+ 4 0.944957 0
	+ 5 0.999956 3.65242e-06
	+ 6 109.47 0.000342351
	+---------------- Step 1115000 ----- CPU = 3664.3111 (sec) ----------------
	+TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426
	+PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836
	+E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980
	+E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824
	+Volume = 10990.9635
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 1.09003 5.57964e-07
	- 4 0.945025 0
	- 5 1.00003 4.03242e-06
	- 6 109.47 0.000413452
	----------------- Step 1120000 ----- CPU = 3081.5003 (sec) ----------------
	-TotEng = -3344.6591 KinEng = 643.2065 Temp = 296.9483
	-PotEng = -3987.8657 E_bond = 0.9202 E_angle = 1.3918
	-E_dihed = 0.9045 E_impro = 0.0000 E_vdwl = 790.8328
	-E_coul = 14642.0495 E_long = -19423.9643 Press = 272.4356
	-Volume = 11111.6872
	+ 2 1.08989 3.1009e-06
	+ 4 0.944904 0
	+ 5 0.999899 6.58029e-06
	+ 6 109.47 0.000524954
	+---------------- Step 1120000 ----- CPU = 3681.1104 (sec) ----------------
	+TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556
	+PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917
	+E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898
	+Volume = 11089.1623
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 1.09006 3.68358e-06
	- 4 0.945051 0
	- 5 1.00006 8.69258e-06
	- 6 109.47 0.000927788
	----------------- Step 1125000 ----- CPU = 3095.6085 (sec) ----------------
	-TotEng = -3339.6194 KinEng = 675.5715 Temp = 311.8902
	-PotEng = -4015.1908 E_bond = 0.0772 E_angle = 2.0766
	-E_dihed = 0.0527 E_impro = 0.0000 E_vdwl = 730.2137
	-E_coul = 14676.3204 E_long = -19423.9315 Press = -702.0752
	-Volume = 10907.5993
	+ 2 1.08997 7.76801e-07
	+ 4 0.944976 0
	+ 5 0.999975 5.2992e-06
	+ 6 109.47 0.000779213
	+---------------- Step 1125000 ----- CPU = 3698.0898 (sec) ----------------
	+TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044
	+PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415
	+E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968
	+E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977
	+Volume = 11077.3247
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 1.09003 1.52263e-06
	- 4 0.945029 0
	- 5 1.00003 1.20713e-05
	- 6 109.47 0.000898842
	----------------- Step 1130000 ----- CPU = 3109.3360 (sec) ----------------
	-TotEng = -3383.1085 KinEng = 628.2277 Temp = 290.0331
	-PotEng = -4011.3362 E_bond = 0.3225 E_angle = 1.2480
	-E_dihed = 0.4688 E_impro = 0.0000 E_vdwl = 741.3891
	-E_coul = 14670.6168 E_long = -19425.3813 Press = -867.1154
	-Volume = 11160.5000
	+ 2 1.08993 1.16445e-06
	+ 4 0.944942 0
	+ 5 0.999939 5.37528e-06
	+ 6 109.47 0.000633395
	+---------------- Step 1130000 ----- CPU = 3713.4968 (sec) ----------------
	+TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907
	+PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872
	+E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163
	+E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022
	+Volume = 10933.4002
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 1.08998 3.42089e-06
	- 4 0.944985 0
	- 5 0.999983 1.55364e-05
	- 6 109.47 0.00129552
	----------------- Step 1135000 ----- CPU = 3123.0123 (sec) ----------------
	-TotEng = -3356.0339 KinEng = 621.6073 Temp = 286.9766
	-PotEng = -3977.6412 E_bond = 0.7011 E_angle = 2.7751
	-E_dihed = 0.2339 E_impro = 0.0000 E_vdwl = 766.5336
	-E_coul = 14677.2835 E_long = -19425.1684 Press = -102.9197
	-Volume = 11139.4032
	+ 2 1.08996 7.34625e-07
	+ 4 0.944962 8.88178e-16
	+ 5 0.999961 4.34625e-06
	+ 6 109.47 0.000392335
	+---------------- Step 1135000 ----- CPU = 3728.9000 (sec) ----------------
	+TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252
	+PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229
	+E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255
	+E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269
	+Volume = 11360.6386
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 1.0901 3.75171e-06
	- 4 0.945084 0
	- 5 1.00009 1.90262e-05
	- 6 109.47 0.00217226
	----------------- Step 1140000 ----- CPU = 3136.5522 (sec) ----------------
	-TotEng = -3340.3756 KinEng = 653.1520 Temp = 301.5399
	-PotEng = -3993.5276 E_bond = 0.8253 E_angle = 2.4650
	-E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 792.8223
	-E_coul = 14630.6297 E_long = -19420.4235 Press = 563.1774
	-Volume = 11026.0381
	+ 2 1.09 1.05523e-06
	+ 4 0.945001 0
	+ 5 1 9.23361e-06
	+ 6 109.47 0.000869654
	+---------------- Step 1140000 ----- CPU = 3744.0973 (sec) ----------------
	+TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654
	+PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778
	+E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431
	+E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322
	+Volume = 11045.5558
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 1.09009 1.87185e-07
	- 4 0.945079 0
	- 5 1.00008 3.9657e-06
	- 6 109.47 0.000352889
	----------------- Step 1145000 ----- CPU = 3150.3045 (sec) ----------------
	-TotEng = -3368.9532 KinEng = 629.8620 Temp = 290.7876
	-PotEng = -3998.8152 E_bond = 1.6353 E_angle = 3.2710
	-E_dihed = 0.2048 E_impro = 0.0000 E_vdwl = 812.8302
	-E_coul = 14606.4167 E_long = -19423.1732 Press = 1234.9008
	-Volume = 10796.0842
	+ 2 1.08994 9.65497e-07
	+ 4 0.944945 0
	+ 5 0.999942 6.25808e-06
	+ 6 109.47 0.000438534
	+---------------- Step 1145000 ----- CPU = 3759.4552 (sec) ----------------
	+TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054
	+PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502
	+E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400
	+E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400
	+Volume = 11107.7545
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 1.0901 2.61913e-07
	- 4 0.945087 0
	- 5 1.00009 5.09615e-06
	- 6 109.47 0.000409059
	----------------- Step 1150000 ----- CPU = 3163.7118 (sec) ----------------
	-TotEng = -3339.4791 KinEng = 667.1207 Temp = 307.9887
	-PotEng = -4006.5997 E_bond = 0.0251 E_angle = 2.6830
	-E_dihed = 0.0833 E_impro = 0.0000 E_vdwl = 747.0899
	-E_coul = 14667.6211 E_long = -19424.1020 Press = -598.2361
	-Volume = 11110.5940
	+ 2 1.08999 5.131e-07
	+ 4 0.944992 1.88738e-15
	+ 5 0.999994 8.2536e-06
	+ 6 109.47 0.000709164
	+---------------- Step 1150000 ----- CPU = 3774.6825 (sec) ----------------
	+TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322
	+PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397
	+E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430
	+E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369
	+Volume = 10896.3282
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 1.09005 1.23988e-07
	- 4 0.945042 0
	- 5 1.00005 4.19404e-06
	- 6 109.47 0.000403091
	----------------- Step 1155000 ----- CPU = 3178.0919 (sec) ----------------
	-TotEng = -3351.1450 KinEng = 635.4137 Temp = 293.3506
	-PotEng = -3986.5587 E_bond = 0.0989 E_angle = 3.7051
	-E_dihed = 0.6155 E_impro = 0.0000 E_vdwl = 771.6009
	-E_coul = 14661.3621 E_long = -19423.9412 Press = 213.7508
	-Volume = 10924.6021
	+ 2 1.08998 2.81731e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.55541e-06
	+ 6 109.47 0.000406449
	+---------------- Step 1155000 ----- CPU = 3791.6717 (sec) ----------------
	+TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086
	+PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925
	+E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807
	+E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208
	+Volume = 11024.5726
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 1.09016 1.77366e-06
	- 4 0.945142 0
	- 5 1.00015 7.76701e-06
	- 6 109.47 0.000601172
	----------------- Step 1160000 ----- CPU = 3192.2982 (sec) ----------------
	-TotEng = -3350.7205 KinEng = 665.2333 Temp = 307.1174
	-PotEng = -4015.9538 E_bond = 0.1854 E_angle = 2.6916
	-E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 730.1220
	-E_coul = 14675.7859 E_long = -19425.0520 Press = -1041.4521
	-Volume = 11130.9758
	+ 2 1.08995 1.94504e-07
	+ 4 0.944956 0
	+ 5 0.999954 6.03031e-06
	+ 6 109.47 0.000557431
	+---------------- Step 1160000 ----- CPU = 3808.3774 (sec) ----------------
	+TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781
	+PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336
	+E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262
	+E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731
	+Volume = 10984.3956
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 1.09001 5.71632e-07
	- 4 0.945008 1.55431e-15
	- 5 1.00001 4.27729e-06
	- 6 109.47 0.000493799
	----------------- Step 1165000 ----- CPU = 3206.7951 (sec) ----------------
	-TotEng = -3349.0546 KinEng = 644.6139 Temp = 297.5981
	-PotEng = -3993.6685 E_bond = 0.5222 E_angle = 3.4358
	-E_dihed = 0.1087 E_impro = 0.0000 E_vdwl = 791.3530
	-E_coul = 14636.0223 E_long = -19425.1106 Press = 501.5895
	-Volume = 10883.9016
	+ 2 1.09005 6.77899e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.91017e-06
	+ 6 109.47 0.000419245
	+---------------- Step 1165000 ----- CPU = 3824.9942 (sec) ----------------
	+TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050
	+PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383
	+E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965
	+E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786
	+Volume = 10834.3641
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 1.08986 1.54432e-06
	- 4 0.944876 0
	- 5 0.999869 1.39469e-05
	- 6 109.47 0.002227
	----------------- Step 1170000 ----- CPU = 3221.2867 (sec) ----------------
	-TotEng = -3394.8210 KinEng = 613.8356 Temp = 283.3887
	-PotEng = -4008.6566 E_bond = 0.1558 E_angle = 5.0141
	-E_dihed = 0.0938 E_impro = 0.0000 E_vdwl = 788.6785
	-E_coul = 14622.1440 E_long = -19424.7428 Press = 347.9589
	-Volume = 10946.1244
	+ 2 1.09004 4.84051e-06
	+ 4 0.945037 0
	+ 5 1.00004 1.02316e-05
	+ 6 109.47 0.00105991
	+---------------- Step 1170000 ----- CPU = 3841.5963 (sec) ----------------
	+TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196
	+PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137
	+E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755
	+E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371
	+Volume = 11144.5268
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 1.09007 8.37268e-07
	- 4 0.94506 0
	- 5 1.00006 4.088e-06
	- 6 109.47 0.000486652
	----------------- Step 1175000 ----- CPU = 3235.7588 (sec) ----------------
	-TotEng = -3307.2010 KinEng = 634.5232 Temp = 292.9395
	-PotEng = -3941.7243 E_bond = 0.4889 E_angle = 2.7531
	-E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 747.3292
	-E_coul = 14728.9234 E_long = -19421.3698 Press = 606.3047
	-Volume = 10683.9083
	+ 2 1.08988 1.10829e-07
	+ 4 0.944897 0
	+ 5 0.999892 3.83384e-06
	+ 6 109.47 0.000410323
	+---------------- Step 1175000 ----- CPU = 3858.3970 (sec) ----------------
	+TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553
	+PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710
	+E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833
	+E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734
	+Volume = 10954.2095
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 1.08998 8.3092e-07
	- 4 0.944984 0
	- 5 0.999983 6.7693e-06
	- 6 109.47 0.000581027
	----------------- Step 1180000 ----- CPU = 3249.7443 (sec) ----------------
	-TotEng = -3261.5220 KinEng = 680.0701 Temp = 313.9671
	-PotEng = -3941.5921 E_bond = 0.0133 E_angle = 3.8955
	-E_dihed = 0.0836 E_impro = 0.0000 E_vdwl = 706.9716
	-E_coul = 14769.8247 E_long = -19422.3809 Press = -422.6809
	-Volume = 10891.6446
	+ 2 1.09002 7.4665e-08
	+ 4 0.945019 0
	+ 5 1.00002 3.60447e-06
	+ 6 109.47 0.00035227
	+---------------- Step 1180000 ----- CPU = 3875.2368 (sec) ----------------
	+TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982
	+PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574
	+E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243
	+E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995
	+Volume = 10941.4643
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 1.09001 1.62668e-06
	- 4 0.94501 0
	- 5 1.00001 7.36438e-06
	- 6 109.47 0.000775368
	----------------- Step 1185000 ----- CPU = 3263.7049 (sec) ----------------
	-TotEng = -3332.3231 KinEng = 668.3741 Temp = 308.5674
	-PotEng = -4000.6973 E_bond = 0.6995 E_angle = 2.1131
	-E_dihed = 1.6208 E_impro = 0.0000 E_vdwl = 757.0778
	-E_coul = 14662.9408 E_long = -19425.1492 Press = 1.3077
	-Volume = 10879.6224
	+ 2 1.08989 5.39783e-07
	+ 4 0.944907 0
	+ 5 0.999902 5.24482e-06
	+ 6 109.47 0.000510786
	+---------------- Step 1185000 ----- CPU = 3892.1203 (sec) ----------------
	+TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614
	+PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451
	+E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638
	+E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744
	+Volume = 11054.9352
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 1.08995 1.24305e-06
	- 4 0.944961 0
	- 5 0.999959 6.14743e-06
	- 6 109.47 0.000510255
	----------------- Step 1190000 ----- CPU = 3277.9708 (sec) ----------------
	-TotEng = -3344.5381 KinEng = 658.4060 Temp = 303.9654
	-PotEng = -4002.9440 E_bond = 0.9138 E_angle = 5.4270
	-E_dihed = 0.9798 E_impro = 0.0000 E_vdwl = 760.9040
	-E_coul = 14653.5593 E_long = -19424.7278 Press = 283.5507
	-Volume = 10744.7447
	+ 2 1.09002 1.72864e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.68487e-06
	+ 6 109.47 0.000661467
	+---------------- Step 1190000 ----- CPU = 3909.5791 (sec) ----------------
	+TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043
	+PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080
	+E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915
	+E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582
	+Volume = 10728.1553
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 1.08991 3.3872e-06
	- 4 0.944923 0
	- 5 0.999919 1.35934e-05
	- 6 109.47 0.000874529
	----------------- Step 1195000 ----- CPU = 3292.2208 (sec) ----------------
	-TotEng = -3348.2608 KinEng = 653.1665 Temp = 301.5466
	-PotEng = -4001.4273 E_bond = 0.3673 E_angle = 3.6915
	-E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 781.9351
	-E_coul = 14636.1160 E_long = -19423.7274 Press = 241.7812
	-Volume = 11014.1262
	+ 2 1.08994 1.49423e-08
	+ 4 0.944949 0
	+ 5 0.999947 3.33822e-06
	+ 6 109.47 0.000347507
	+---------------- Step 1195000 ----- CPU = 3926.6975 (sec) ----------------
	+TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893
	+PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023
	+E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168
	+E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806
	+Volume = 10989.3255
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 1.09007 6.77101e-06
	- 4 0.945064 0
	- 5 1.00007 1.85787e-05
	- 6 109.47 0.00167926
	----------------- Step 1200000 ----- CPU = 3306.2478 (sec) ----------------
	-TotEng = -3260.2677 KinEng = 678.4108 Temp = 313.2011
	-PotEng = -3938.6785 E_bond = 0.4834 E_angle = 4.0169
	-E_dihed = 0.9103 E_impro = 0.0000 E_vdwl = 766.2286
	-E_coul = 14713.1602 E_long = -19423.4779 Press = 96.0815
	-Volume = 11264.0902
	+ 2 1.09 5.62928e-06
	+ 4 0.945 0
	+ 5 1 1.01931e-05
	+ 6 109.47 0.000924627
	+---------------- Step 1200000 ----- CPU = 3943.6164 (sec) ----------------
	+TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699
	+PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275
	+E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927
	+E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085
	+Volume = 10918.9355
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 1.08995 1.7251e-06
	- 4 0.944958 0
	- 5 0.999957 6.78363e-06
	- 6 109.47 0.000906897
	----------------- Step 1205000 ----- CPU = 3320.3154 (sec) ----------------
	-TotEng = -3401.6177 KinEng = 653.7932 Temp = 301.8359
	-PotEng = -4055.4109 E_bond = 0.7514 E_angle = 5.3491
	-E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 805.2575
	-E_coul = 14556.8950 E_long = -19424.0458 Press = 598.8749
	-Volume = 10719.4685
	+ 2 1.09 4.30655e-06
	+ 4 0.944999 0
	+ 5 0.999999 9.95687e-06
	+ 6 109.47 0.000722258
	+---------------- Step 1205000 ----- CPU = 3960.5977 (sec) ----------------
	+TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891
	+PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035
	+E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792
	+E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393
	+Volume = 11148.9961
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 1.08986 1.85787e-06
	- 4 0.944879 0
	- 5 0.999872 7.14004e-06
	- 6 109.47 0.000566573
	----------------- Step 1210000 ----- CPU = 3334.4913 (sec) ----------------
	-TotEng = -3255.5256 KinEng = 706.8306 Temp = 326.3216
	-PotEng = -3962.3561 E_bond = 1.7909 E_angle = 2.9756
	-E_dihed = 0.2473 E_impro = 0.0000 E_vdwl = 725.1693
	-E_coul = 14729.9801 E_long = -19422.5194 Press = -585.8457
	-Volume = 10905.9017
	+ 2 1.09005 2.94467e-06
	+ 4 0.945046 0
	+ 5 1.00005 7.21542e-06
	+ 6 109.47 0.000662178
	+---------------- Step 1210000 ----- CPU = 3977.7140 (sec) ----------------
	+TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128
	+PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118
	+E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397
	+E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055
	+Volume = 11008.1937
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 1.09004 1.65459e-06
	- 4 0.945038 0
	- 5 1.00004 5.19129e-06
	- 6 109.47 0.000719631
	----------------- Step 1215000 ----- CPU = 3348.4999 (sec) ----------------
	-TotEng = -3336.6740 KinEng = 640.7069 Temp = 295.7943
	-PotEng = -3977.3809 E_bond = 0.2438 E_angle = 4.3190
	-E_dihed = 0.4879 E_impro = 0.0000 E_vdwl = 730.8991
	-E_coul = 14711.6153 E_long = -19424.9461 Press = -664.4726
	-Volume = 10992.5188
	+ 2 1.08983 2.39807e-07
	+ 4 0.944849 0
	+ 5 0.999841 5.0137e-06
	+ 6 109.47 0.000436183
	+---------------- Step 1215000 ----- CPU = 3994.3984 (sec) ----------------
	+TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232
	+PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213
	+E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357
	+E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027
	+Volume = 11051.8268
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 1.08996 3.98905e-07
	- 4 0.944961 0
	- 5 0.99996 4.15088e-06
	- 6 109.47 0.000357724
	----------------- Step 1220000 ----- CPU = 3362.6632 (sec) ----------------
	-TotEng = -3305.6049 KinEng = 663.9940 Temp = 306.5453
	-PotEng = -3969.5989 E_bond = 0.3011 E_angle = 3.8973
	-E_dihed = 0.3810 E_impro = 0.0000 E_vdwl = 681.9542
	-E_coul = 14767.9802 E_long = -19424.1127 Press = -1624.4585
	-Volume = 11057.5774
	+ 2 1.09003 1.83882e-06
	+ 4 0.945024 0
	+ 5 1.00003 1.06825e-05
	+ 6 109.47 0.00117741
	+---------------- Step 1220000 ----- CPU = 4012.0631 (sec) ----------------
	+TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443
	+PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851
	+E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352
	+E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872
	+Volume = 10856.8285
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 1.09001 2.7524e-06
	- 4 0.94501 0
	- 5 1.00001 7.23836e-06
	- 6 109.47 0.000579617
	----------------- Step 1225000 ----- CPU = 3376.4474 (sec) ----------------
	-TotEng = -3352.7766 KinEng = 633.5390 Temp = 292.4852
	-PotEng = -3986.3156 E_bond = 0.2737 E_angle = 2.3679
	-E_dihed = 0.1118 E_impro = 0.0000 E_vdwl = 757.6708
	-E_coul = 14675.3121 E_long = -19422.0520 Press = -251.6166
	-Volume = 11032.0717
	+ 2 1.08993 1.168e-06
	+ 4 0.944943 0
	+ 5 0.999941 5.14157e-06
	+ 6 109.47 0.000586277
	+---------------- Step 1225000 ----- CPU = 4028.9821 (sec) ----------------
	+TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101
	+PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496
	+E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011
	+E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762
	+Volume = 10967.0153
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 1.08991 3.74748e-06
	- 4 0.944919 0
	- 5 0.999915 7.70217e-06
	- 6 109.47 0.000700152
	----------------- Step 1230000 ----- CPU = 3390.1464 (sec) ----------------
	-TotEng = -3252.1258 KinEng = 678.1258 Temp = 313.0695
	-PotEng = -3930.2516 E_bond = 0.2359 E_angle = 4.9563
	-E_dihed = 0.3933 E_impro = 0.0000 E_vdwl = 779.9841
	-E_coul = 14708.5241 E_long = -19424.3453 Press = 1021.1952
	-Volume = 10887.3494
	+ 2 1.0899 5.26142e-07
	+ 4 0.944912 0
	+ 5 0.999908 4.20872e-06
	+ 6 109.47 0.000425138
	+---------------- Step 1230000 ----- CPU = 4046.1255 (sec) ----------------
	+TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198
	+PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233
	+E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416
	+Volume = 10901.1386
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 1.09007 4.77704e-07
	- 4 0.94506 0
	- 5 1.00007 5.13587e-06
	- 6 109.47 0.000449015
	----------------- Step 1235000 ----- CPU = 3404.4551 (sec) ----------------
	-TotEng = -3373.0169 KinEng = 642.1566 Temp = 296.4636
	-PotEng = -4015.1735 E_bond = 0.5190 E_angle = 4.3886
	-E_dihed = 0.1796 E_impro = 0.0000 E_vdwl = 766.8446
	-E_coul = 14637.5414 E_long = -19424.6468 Press = -591.9599
	-Volume = 11214.9002
	+ 2 1.09007 1.09587e-06
	+ 4 0.94506 1.22125e-15
	+ 5 1.00006 6.34984e-06
	+ 6 109.47 0.00055815
	+---------------- Step 1235000 ----- CPU = 4062.8996 (sec) ----------------
	+TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589
	+PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149
	+E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233
	+Volume = 10922.3051
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 1.08991 6.43235e-07
	- 4 0.944918 0
	- 5 0.999914 5.06604e-06
	- 6 109.47 0.000580128
	----------------- Step 1240000 ----- CPU = 3418.1977 (sec) ----------------
	-TotEng = -3299.8109 KinEng = 664.5932 Temp = 306.8219
	-PotEng = -3964.4040 E_bond = 0.6784 E_angle = 3.6010
	-E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 735.5534
	-E_coul = 14722.0099 E_long = -19426.4744 Press = -214.7933
	-Volume = 10867.2986
	+ 2 1.09008 5.31575e-06
	+ 4 0.945068 0
	+ 5 1.00007 9.03351e-06
	+ 6 109.47 0.000771018
	+---------------- Step 1240000 ----- CPU = 4079.3528 (sec) ----------------
	+TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744
	+PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126
	+E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842
	+E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002
	+Volume = 11038.6618
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 1.08997 2.12694e-06
	- 4 0.944977 0
	- 5 0.999976 8.34475e-06
	- 6 109.47 0.000761461
	----------------- Step 1245000 ----- CPU = 3431.7154 (sec) ----------------
	-TotEng = -3335.6461 KinEng = 636.9534 Temp = 294.0615
	-PotEng = -3972.5995 E_bond = 0.0819 E_angle = 6.1405
	-E_dihed = 1.1586 E_impro = 0.0000 E_vdwl = 791.5474
	-E_coul = 14654.2457 E_long = -19425.7736 Press = 391.2166
	-Volume = 11119.2064
	+ 2 1.09005 2.22863e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.08672e-05
	+ 6 109.47 0.000607471
	+---------------- Step 1245000 ----- CPU = 4096.3559 (sec) ----------------
	+TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660
	+PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720
	+E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168
	+E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996
	+Volume = 11034.5208
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 1.08998 8.9083e-07
	- 4 0.944982 0
	- 5 0.999982 4.59324e-06
	- 6 109.47 0.000480561
	----------------- Step 1250000 ----- CPU = 3445.6349 (sec) ----------------
	-TotEng = -3353.5062 KinEng = 665.1146 Temp = 307.0626
	-PotEng = -4018.6208 E_bond = 0.2065 E_angle = 4.0340
	-E_dihed = 3.2621 E_impro = 0.0000 E_vdwl = 776.2028
	-E_coul = 14621.4538 E_long = -19423.7799 Press = 168.1172
	-Volume = 10967.0041
	-SHAKE stats (type/ave/delta) on step 1255000
	- 2 1.09003 1.70756e-06
	+ 2 1.09003 1.75233e-06
	4 0.945026 0
	- 5 1.00003 4.21058e-06
	- 6 109.47 0.000389819
	----------------- Step 1255000 ----- CPU = 3459.1706 (sec) ----------------
	-TotEng = -3375.9165 KinEng = 636.8698 Temp = 294.0229
	-PotEng = -4012.7863 E_bond = 0.2446 E_angle = 4.7723
	-E_dihed = 0.3500 E_impro = 0.0000 E_vdwl = 805.0476
	-E_coul = 14603.1061 E_long = -19426.3070 Press = 515.2655
	-Volume = 11000.5478
	+ 5 1.00003 1.87382e-05
	+ 6 109.47 0.00240497
	+---------------- Step 1250000 ----- CPU = 4112.4912 (sec) ----------------
	+TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568
	+PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435
	+E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487
	+E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666
	+Volume = 11006.9292
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.09014 3.96723e-08
	+ 4 0.945124 0
	+ 5 1.00013 3.76994e-06
	+ 6 109.47 0.000346836
	+---------------- Step 1255000 ----- CPU = 4128.0848 (sec) ----------------
	+TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418
	+PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057
	+E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077
	+E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460
	+Volume = 11173.8471
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 1.08986 8.1634e-08
	- 4 0.944882 5.55112e-16
	- 5 0.999876 3.89607e-06
	- 6 109.47 0.000372329
	----------------- Step 1260000 ----- CPU = 3471.9344 (sec) ----------------
	-TotEng = -3359.6113 KinEng = 624.2738 Temp = 288.2077
	-PotEng = -3983.8851 E_bond = 1.8258 E_angle = 3.3950
	-E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 773.0348
	-E_coul = 14662.0676 E_long = -19424.8853 Press = -40.6270
	-Volume = 10923.8221
	+ 2 1.08992 2.19627e-06
	+ 4 0.944927 0
	+ 5 0.999925 7.15442e-06
	+ 6 109.47 0.000713246
	+---------------- Step 1260000 ----- CPU = 4143.3095 (sec) ----------------
	+TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238
	+PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178
	+E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152
	+Volume = 10824.5699
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 1.08996 1.5949e-06
	- 4 0.944968 0
	- 5 0.999966 5.89162e-06
	- 6 109.47 0.000508516
	----------------- Step 1265000 ----- CPU = 3485.2242 (sec) ----------------
	-TotEng = -3312.7188 KinEng = 673.9589 Temp = 311.1458
	-PotEng = -3986.6777 E_bond = 0.6189 E_angle = 2.6599
	-E_dihed = 0.6169 E_impro = 0.0000 E_vdwl = 763.9257
	-E_coul = 14669.5727 E_long = -19424.0718 Press = -276.7223
	-Volume = 11227.7862
	+ 2 1.09001 6.50018e-07
	+ 4 0.945006 0
	+ 5 1.00001 8.16393e-06
	+ 6 109.47 0.000631302
	+---------------- Step 1265000 ----- CPU = 4158.6967 (sec) ----------------
	+TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145
	+PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964
	+E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283
	+E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719
	+Volume = 10843.3225
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 1.09006 2.96206e-06
	- 4 0.945046 0
	- 5 1.00005 9.08632e-06
	- 6 109.47 0.000892678
	----------------- Step 1270000 ----- CPU = 3498.0666 (sec) ----------------
	-TotEng = -3329.5693 KinEng = 662.2498 Temp = 305.7400
	-PotEng = -3991.8191 E_bond = 0.1005 E_angle = 7.2516
	-E_dihed = 0.0966 E_impro = 0.0000 E_vdwl = 769.0035
	-E_coul = 14656.2624 E_long = -19424.5338 Press = -87.6794
	-Volume = 11008.9535
	+ 2 1.09005 3.32452e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.23018e-05
	+ 6 109.47 0.00132588
	+---------------- Step 1270000 ----- CPU = 4173.9009 (sec) ----------------
	+TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723
	+PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200
	+E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048
	+E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971
	+Volume = 10779.9053
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 1.09008 1.79575e-06
	- 4 0.945073 0
	- 5 1.00008 7.54091e-06
	- 6 109.47 0.000552222
	----------------- Step 1275000 ----- CPU = 3511.1319 (sec) ----------------
	-TotEng = -3370.7117 KinEng = 640.8575 Temp = 295.8639
	-PotEng = -4011.5692 E_bond = 0.4335 E_angle = 5.2292
	-E_dihed = 1.0298 E_impro = 0.0000 E_vdwl = 775.6299
	-E_coul = 14633.2311 E_long = -19427.1228 Press = 238.7034
	-Volume = 10785.2508
	+ 2 1.09012 1.22915e-06
	+ 4 0.945106 0
	+ 5 1.00011 4.27305e-06
	+ 6 109.47 0.000381594
	+---------------- Step 1275000 ----- CPU = 4189.1273 (sec) ----------------
	+TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662
	+PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150
	+E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918
	+E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486
	+Volume = 10876.8331
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 1.08993 1.70055e-06
	- 4 0.944938 9.99201e-16
	- 5 0.999936 7.85362e-06
	- 6 109.47 0.00056615
	----------------- Step 1280000 ----- CPU = 3524.9510 (sec) ----------------
	-TotEng = -3342.3349 KinEng = 660.3436 Temp = 304.8600
	-PotEng = -4002.6785 E_bond = 0.6164 E_angle = 3.5665
	-E_dihed = 0.7834 E_impro = 0.0000 E_vdwl = 752.8640
	-E_coul = 14659.9731 E_long = -19420.4818 Press = -351.1664
	-Volume = 10890.0688
	+ 2 1.08993 1.10275e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.61685e-06
	+ 6 109.47 0.000349043
	+---------------- Step 1280000 ----- CPU = 4205.9533 (sec) ----------------
	+TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979
	+PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561
	+E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035
	+E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441
	+Volume = 10932.8841
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 1.08996 3.72401e-07
	- 4 0.944962 0
	- 5 0.999961 4.51715e-06
	- 6 109.47 0.000442162
	----------------- Step 1285000 ----- CPU = 3538.6239 (sec) ----------------
	-TotEng = -3343.6242 KinEng = 629.9303 Temp = 290.8191
	-PotEng = -3973.5545 E_bond = 0.9867 E_angle = 2.9642
	-E_dihed = 0.8051 E_impro = 0.0000 E_vdwl = 714.3326
	-E_coul = 14733.1325 E_long = -19425.7757 Press = -952.6345
	-Volume = 10978.4560
	+ 2 1.08998 1.33599e-07
	+ 4 0.94498 0
	+ 5 0.999979 3.53295e-06
	+ 6 109.47 0.000381119
	+---------------- Step 1285000 ----- CPU = 4223.1642 (sec) ----------------
	+TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865
	+PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326
	+E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438
	+E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923
	+Volume = 11013.2291
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 1.09008 1.53104e-06
	- 4 0.945066 0
	- 5 1.00007 8.85556e-06
	- 6 109.47 0.000701432
	----------------- Step 1290000 ----- CPU = 3552.5416 (sec) ----------------
	-TotEng = -3345.4071 KinEng = 649.7444 Temp = 299.9667
	-PotEng = -3995.1516 E_bond = 0.6036 E_angle = 5.0994
	-E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 738.7910
	-E_coul = 14683.5973 E_long = -19423.8135 Press = -741.1585
	-Volume = 11060.4539
	+ 2 1.09007 5.1326e-07
	+ 4 0.94506 0
	+ 5 1.00006 8.5538e-06
	+ 6 109.47 0.000485333
	+---------------- Step 1290000 ----- CPU = 4239.9089 (sec) ----------------
	+TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905
	+PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481
	+E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147
	+E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227
	+Volume = 11103.2531
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 1.08998 2.72518e-06
	- 4 0.944984 0
	- 5 0.999982 1.45231e-05
	- 6 109.47 0.000921284
	----------------- Step 1295000 ----- CPU = 3566.0609 (sec) ----------------
	-TotEng = -3313.6685 KinEng = 659.0937 Temp = 304.2829
	-PotEng = -3972.7622 E_bond = 1.4291 E_angle = 3.4564
	-E_dihed = 0.5815 E_impro = 0.0000 E_vdwl = 778.1066
	-E_coul = 14667.5707 E_long = -19423.9066 Press = 105.9933
	-Volume = 11069.3517
	+ 2 1.08984 9.5923e-07
	+ 4 0.94486 0
	+ 5 0.999851 4.201e-06
	+ 6 109.47 0.000424283
	+---------------- Step 1295000 ----- CPU = 4256.2453 (sec) ----------------
	+TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795
	+PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179
	+E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572
	+E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891
	+Volume = 10939.0622
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 1.09003 3.53623e-07
	- 4 0.945022 0
	- 5 1.00002 3.7509e-06
	- 6 109.47 0.000417004
	----------------- Step 1300000 ----- CPU = 3579.8231 (sec) ----------------
	-TotEng = -3307.1025 KinEng = 636.9721 Temp = 294.0701
	-PotEng = -3944.0746 E_bond = 0.5014 E_angle = 3.5950
	-E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 799.1974
	-E_coul = 14675.0784 E_long = -19422.5584 Press = 1157.1851
	-Volume = 10944.4826
	+ 2 1.09 8.10765e-08
	+ 4 0.945 0
	+ 5 1 3.46997e-06
	+ 6 109.47 0.000328789
	+---------------- Step 1300000 ----- CPU = 4274.0669 (sec) ----------------
	+TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942
	+PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669
	+E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886
	+Volume = 11111.8658
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 1.0901 1.28632e-06
	- 4 0.945086 0
	- 5 1.00009 6.02761e-06
	- 6 109.47 0.000497246
	----------------- Step 1305000 ----- CPU = 3593.6699 (sec) ----------------
	-TotEng = -3310.1080 KinEng = 659.0402 Temp = 304.2582
	-PotEng = -3969.1481 E_bond = 1.1332 E_angle = 2.2436
	-E_dihed = 0.6120 E_impro = 0.0000 E_vdwl = 747.3206
	-E_coul = 14705.4142 E_long = -19425.8717 Press = -423.4059
	-Volume = 11112.2663
	+ 2 1.08992 1.99337e-07
	+ 4 0.944929 1.55431e-15
	+ 5 0.999925 4.63987e-06
	+ 6 109.47 0.000447061
	+---------------- Step 1305000 ----- CPU = 4291.4549 (sec) ----------------
	+TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634
	+PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483
	+E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292
	+Volume = 11190.0635
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 1.09003 7.90473e-06
	- 4 0.945025 0
	- 5 1.00003 1.90307e-05
	- 6 109.47 0.0016794
	----------------- Step 1310000 ----- CPU = 3607.8405 (sec) ----------------
	-TotEng = -3339.7203 KinEng = 641.9153 Temp = 296.3522
	-PotEng = -3981.6356 E_bond = 0.3431 E_angle = 3.3827
	-E_dihed = 1.4562 E_impro = 0.0000 E_vdwl = 790.1336
	-E_coul = 14645.8406 E_long = -19422.7917 Press = 1157.5232
	-Volume = 10713.6620
	+ 2 1.08996 2.7475e-07
	+ 4 0.944966 0
	+ 5 0.999964 4.62268e-06
	+ 6 109.47 0.0003615
	+---------------- Step 1310000 ----- CPU = 4308.5016 (sec) ----------------
	+TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338
	+PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976
	+E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906
	+E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291
	+Volume = 11018.6303
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 1.09002 1.50904e-06
	- 4 0.945018 0
	- 5 1.00002 9.73634e-06
	- 6 109.47 0.000975773
	----------------- Step 1315000 ----- CPU = 3621.8484 (sec) ----------------
	-TotEng = -3371.7348 KinEng = 612.2628 Temp = 282.6626
	-PotEng = -3983.9976 E_bond = 2.1817 E_angle = 5.4442
	-E_dihed = 1.1789 E_impro = 0.0000 E_vdwl = 726.5075
	-E_coul = 14701.7342 E_long = -19421.0443 Press = -1126.5978
	-Volume = 10989.5202
	+ 2 1.08994 8.09638e-07
	+ 4 0.944946 0
	+ 5 0.999944 4.06715e-06
	+ 6 109.47 0.000408182
	+---------------- Step 1315000 ----- CPU = 4324.9888 (sec) ----------------
	+TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628
	+PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248
	+E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788
	+E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626
	+Volume = 10941.3865
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 1.09003 9.12476e-07
	- 4 0.945029 0
	- 5 1.00003 4.30365e-06
	- 6 109.47 0.000393176
	----------------- Step 1320000 ----- CPU = 3636.2135 (sec) ----------------
	-TotEng = -3376.4087 KinEng = 633.5002 Temp = 292.4672
	-PotEng = -4009.9090 E_bond = 0.3735 E_angle = 5.4121
	-E_dihed = 0.3109 E_impro = 0.0000 E_vdwl = 815.8448
	-E_coul = 14589.4403 E_long = -19421.2905 Press = 1321.3168
	-Volume = 10720.7883
	+ 2 1.09 2.49049e-07
	+ 4 0.945002 0
	+ 5 1 4.61368e-06
	+ 6 109.47 0.000476868
	+---------------- Step 1320000 ----- CPU = 4341.4371 (sec) ----------------
	+TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880
	+PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686
	+E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048
	+E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236
	+Volume = 11164.2960
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 1.09009 1.12256e-06
	- 4 0.94508 0
	- 5 1.00008 4.39545e-06
	- 6 109.47 0.000389946
	----------------- Step 1325000 ----- CPU = 3650.6795 (sec) ----------------
	-TotEng = -3365.8040 KinEng = 641.7912 Temp = 296.2949
	-PotEng = -4007.5952 E_bond = 2.1096 E_angle = 3.6587
	-E_dihed = 1.1686 E_impro = 0.0000 E_vdwl = 765.7967
	-E_coul = 14641.9426 E_long = -19422.2715 Press = 95.4992
	-Volume = 10913.0575
	+ 2 1.08996 1.64601e-06
	+ 4 0.944969 0
	+ 5 0.999969 1.19193e-05
	+ 6 109.47 0.000934042
	+---------------- Step 1325000 ----- CPU = 4358.3516 (sec) ----------------
	+TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199
	+PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581
	+E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835
	+E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704
	+Volume = 11001.0002
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 1.08996 1.3804e-06
	- 4 0.944968 0
	- 5 0.999967 6.35339e-06
	- 6 109.47 0.000470748
	----------------- Step 1330000 ----- CPU = 3665.6111 (sec) ----------------
	-TotEng = -3352.1728 KinEng = 656.5755 Temp = 303.1204
	-PotEng = -4008.7483 E_bond = 0.0712 E_angle = 7.0265
	-E_dihed = 0.5736 E_impro = 0.0000 E_vdwl = 813.9101
	-E_coul = 14590.1364 E_long = -19420.4660 Press = 1492.3737
	-Volume = 10515.4709
	+ 2 1.09009 2.15071e-06
	+ 4 0.945078 0
	+ 5 1.00008 6.44079e-06
	+ 6 109.47 0.000484171
	+---------------- Step 1330000 ----- CPU = 4375.3198 (sec) ----------------
	+TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633
	+PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625
	+E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691
	+E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118
	+Volume = 10810.0197
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 1.09009 1.19318e-06
	- 4 0.945077 2.22045e-16
	- 5 1.00008 6.7364e-06
	- 6 109.47 0.000720857
	----------------- Step 1335000 ----- CPU = 3679.5343 (sec) ----------------
	-TotEng = -3330.5523 KinEng = 675.0646 Temp = 311.6562
	-PotEng = -4005.6169 E_bond = 0.1554 E_angle = 5.2866
	-E_dihed = 1.7022 E_impro = 0.0000 E_vdwl = 791.4612
	-E_coul = 14620.6843 E_long = -19424.9067 Press = 739.6975
	-Volume = 10773.5774
	+ 2 1.09002 5.11293e-07
	+ 4 0.945017 0
	+ 5 1.00002 7.00015e-06
	+ 6 109.47 0.000701367
	+---------------- Step 1335000 ----- CPU = 4392.2276 (sec) ----------------
	+TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385
	+PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151
	+E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717
	+E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133
	+Volume = 11058.6043
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 1.08996 3.39867e-06
	- 4 0.944962 0
	- 5 0.999961 7.02565e-06
	- 6 109.47 0.000682991
	----------------- Step 1340000 ----- CPU = 3693.9554 (sec) ----------------
	-TotEng = -3372.4299 KinEng = 653.0531 Temp = 301.4942
	-PotEng = -4025.4830 E_bond = 1.2087 E_angle = 5.7694
	-E_dihed = 1.8353 E_impro = 0.0000 E_vdwl = 798.0393
	-E_coul = 14589.8232 E_long = -19422.1588 Press = 396.1588
	-Volume = 11150.2579
	+ 2 1.09013 2.01836e-07
	+ 4 0.945115 0
	+ 5 1.00012 4.20579e-06
	+ 6 109.47 0.000384135
	+---------------- Step 1340000 ----- CPU = 4409.8858 (sec) ----------------
	+TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857
	+PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320
	+E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514
	+E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709
	+Volume = 11032.1502
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 1.08994 4.26036e-06
	- 4 0.944948 0
	- 5 0.999946 5.62297e-06
	- 6 109.47 0.000615066
	----------------- Step 1345000 ----- CPU = 3707.9499 (sec) ----------------
	-TotEng = -3291.1428 KinEng = 667.6025 Temp = 308.2112
	-PotEng = -3958.7452 E_bond = 0.9911 E_angle = 5.3955
	-E_dihed = 2.0801 E_impro = 0.0000 E_vdwl = 797.6855
	-E_coul = 14657.7640 E_long = -19422.6614 Press = 748.5133
	-Volume = 10972.6822
	+ 2 1.09007 1.28196e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.67316e-05
	+ 6 109.47 0.00133545
	+---------------- Step 1345000 ----- CPU = 4426.4615 (sec) ----------------
	+TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617
	+PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593
	+E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015
	+E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633
	+Volume = 11012.2338
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 1.09004 1.9758e-07
	- 4 0.945034 0
	- 5 1.00004 5.04863e-06
	- 6 109.47 0.000389312
	----------------- Step 1350000 ----- CPU = 3722.3230 (sec) ----------------
	-TotEng = -3344.6891 KinEng = 652.6551 Temp = 301.3105
	-PotEng = -3997.3443 E_bond = 0.8046 E_angle = 4.2565
	-E_dihed = 0.4142 E_impro = 0.0000 E_vdwl = 758.6581
	-E_coul = 14664.1772 E_long = -19425.6548 Press = -70.8492
	-Volume = 10808.4315
	+ 2 1.08994 1.49856e-06
	+ 4 0.944946 0
	+ 5 0.999943 7.90197e-06
	+ 6 109.47 0.000648912
	+---------------- Step 1350000 ----- CPU = 4443.0909 (sec) ----------------
	+TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197
	+PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575
	+E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716
	+E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891
	+Volume = 10938.6673
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 1.08994 2.84621e-07
	- 4 0.944944 0
	- 5 0.999942 4.09711e-06
	- 6 109.47 0.000376472
	----------------- Step 1355000 ----- CPU = 3736.6049 (sec) ----------------
	-TotEng = -3401.2795 KinEng = 665.4154 Temp = 307.2015
	-PotEng = -4066.6949 E_bond = 0.0766 E_angle = 7.5060
	-E_dihed = 0.0969 E_impro = 0.0000 E_vdwl = 787.7475
	-E_coul = 14560.8118 E_long = -19422.9337 Press = 67.4573
	-Volume = 10796.6220
	+ 2 1.08988 1.26019e-07
	+ 4 0.944895 0
	+ 5 0.99989 4.2558e-06
	+ 6 109.47 0.000375147
	+---------------- Step 1355000 ----- CPU = 4459.6801 (sec) ----------------
	+TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560
	+PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896
	+E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661
	+E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372
	+Volume = 10999.0791
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 1.08991 1.43028e-07
	- 4 0.944918 0
	- 5 0.999914 4.01348e-06
	- 6 109.47 0.000358752
	----------------- Step 1360000 ----- CPU = 3750.8930 (sec) ----------------
	-TotEng = -3311.1671 KinEng = 650.2749 Temp = 300.2116
	-PotEng = -3961.4420 E_bond = 0.7464 E_angle = 6.3392
	-E_dihed = 0.5212 E_impro = 0.0000 E_vdwl = 756.1840
	-E_coul = 14699.4944 E_long = -19424.7271 Press = -252.9177
	-Volume = 11162.9222
	+ 2 1.09002 2.07039e-06
	+ 4 0.945014 0
	+ 5 1.00002 5.22601e-06
	+ 6 109.47 0.000569496
	+---------------- Step 1360000 ----- CPU = 4476.4050 (sec) ----------------
	+TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110
	+PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657
	+E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996
	+E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266
	+Volume = 11257.8501
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 1.09011 2.40636e-06
	- 4 0.945093 0
	- 5 1.0001 6.12911e-06
	- 6 109.47 0.000626317
	----------------- Step 1365000 ----- CPU = 3765.0197 (sec) ----------------
	-TotEng = -3393.5355 KinEng = 641.1003 Temp = 295.9760
	-PotEng = -4034.6358 E_bond = 0.4638 E_angle = 4.9981
	-E_dihed = 0.9101 E_impro = 0.0000 E_vdwl = 813.8948
	-E_coul = 14568.7223 E_long = -19423.6248 Press = 722.2282
	-Volume = 10850.0614
	+ 2 1.08991 2.37986e-06
	+ 4 0.944919 0
	+ 5 0.999916 6.11161e-06
	+ 6 109.47 0.000629377
	+---------------- Step 1365000 ----- CPU = 4493.1857 (sec) ----------------
	+TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653
	+PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509
	+E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768
	+E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446
	+Volume = 11037.3395
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 1.09012 1.76521e-07
	- 4 0.945106 0
	- 5 1.00011 3.84328e-06
	- 6 109.47 0.000355918
	----------------- Step 1370000 ----- CPU = 3779.1159 (sec) ----------------
	-TotEng = -3355.6824 KinEng = 658.1611 Temp = 303.8524
	-PotEng = -4013.8434 E_bond = 1.6232 E_angle = 3.9850
	-E_dihed = 1.6457 E_impro = 0.0000 E_vdwl = 778.8576
	-E_coul = 14624.3641 E_long = -19424.3191 Press = 192.6740
	-Volume = 10944.8775
	+ 2 1.09004 2.09123e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.72823e-06
	+ 6 109.47 0.000395174
	+---------------- Step 1370000 ----- CPU = 4509.8336 (sec) ----------------
	+TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758
	+PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176
	+E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859
	+E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130
	+Volume = 10909.3442
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 1.09001 7.79647e-06
	- 4 0.945008 0
	- 5 1.00001 1.46968e-05
	- 6 109.47 0.00177886
	----------------- Step 1375000 ----- CPU = 3793.4124 (sec) ----------------
	-TotEng = -3265.6166 KinEng = 641.6368 Temp = 296.2236
	-PotEng = -3907.2534 E_bond = 0.0475 E_angle = 6.4441
	-E_dihed = 1.5605 E_impro = 0.0000 E_vdwl = 711.0236
	-E_coul = 14797.1848 E_long = -19423.5139 Press = -542.6995
	-Volume = 11026.8966
	+ 2 1.08993 2.94153e-06
	+ 4 0.94494 0
	+ 5 0.999938 1.03332e-05
	+ 6 109.47 0.00128791
	+---------------- Step 1375000 ----- CPU = 4526.4828 (sec) ----------------
	+TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500
	+PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043
	+E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394
	+E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851
	+Volume = 10849.4711
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 1.08986 7.6656e-07
	- 4 0.944874 0
	- 5 0.999868 4.08079e-06
	- 6 109.47 0.000393897
	----------------- Step 1380000 ----- CPU = 3806.9323 (sec) ----------------
	-TotEng = -3367.9464 KinEng = 659.7076 Temp = 304.5664
	-PotEng = -4027.6540 E_bond = 0.7882 E_angle = 4.4863
	-E_dihed = 0.1529 E_impro = 0.0000 E_vdwl = 753.1271
	-E_coul = 14641.1280 E_long = -19427.3366 Press = -467.4423
	-Volume = 10915.5092
	+ 2 1.09002 1.07135e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.43701e-06
	+ 6 109.47 0.000660947
	+---------------- Step 1380000 ----- CPU = 4542.0079 (sec) ----------------
	+TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346
	+PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079
	+E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114
	+E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909
	+Volume = 11138.7893
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 1.08996 2.25232e-06
	- 4 0.944966 1.77636e-15
	- 5 0.999966 8.85366e-06
	- 6 109.47 0.000711445
	----------------- Step 1385000 ----- CPU = 3821.0177 (sec) ----------------
	-TotEng = -3324.7823 KinEng = 635.5075 Temp = 293.3940
	-PotEng = -3960.2898 E_bond = 1.1639 E_angle = 5.9072
	-E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 746.7375
	-E_coul = 14708.1299 E_long = -19423.4529 Press = -282.4907
	-Volume = 10862.6481
	+ 2 1.09011 1.81331e-08
	+ 4 0.945095 0
	+ 5 1.0001 3.51298e-06
	+ 6 109.47 0.000352294
	+---------------- Step 1385000 ----- CPU = 4557.7423 (sec) ----------------
	+TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812
	+PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787
	+E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586
	+E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929
	+Volume = 11060.4769
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 1.09 3.133e-06
	- 4 0.944996 0
	- 5 0.999997 1.65992e-05
	- 6 109.47 0.000990953
	----------------- Step 1390000 ----- CPU = 3834.4847 (sec) ----------------
	-TotEng = -3396.0700 KinEng = 664.4754 Temp = 306.7675
	-PotEng = -4060.5454 E_bond = 0.9332 E_angle = 2.3299
	-E_dihed = 1.4936 E_impro = 0.0000 E_vdwl = 741.4870
	-E_coul = 14616.6945 E_long = -19423.4836 Press = -1541.6284
	-Volume = 11053.5579
	+ 2 1.08994 5.10765e-07
	+ 4 0.94495 0
	+ 5 0.999948 4.40646e-06
	+ 6 109.47 0.00037591
	+---------------- Step 1390000 ----- CPU = 4573.3808 (sec) ----------------
	+TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512
	+PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026
	+E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154
	+E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318
	+Volume = 11140.8267
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 1.08997 3.02429e-07
	- 4 0.944971 0
	- 5 0.99997 3.84372e-06
	- 6 109.47 0.000351045
	----------------- Step 1395000 ----- CPU = 3847.6091 (sec) ----------------
	-TotEng = -3402.0398 KinEng = 643.7971 Temp = 297.2210
	-PotEng = -4045.8368 E_bond = 1.9992 E_angle = 4.5188
	-E_dihed = 0.3071 E_impro = 0.0000 E_vdwl = 761.2810
	-E_coul = 14609.6759 E_long = -19423.6189 Press = -737.8465
	-Volume = 10979.6389
	+ 2 1.09004 1.0946e-06
	+ 4 0.945035 0
	+ 5 1.00004 5.15001e-06
	+ 6 109.47 0.000470357
	+---------------- Step 1395000 ----- CPU = 4589.3492 (sec) ----------------
	+TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931
	+PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480
	+E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505
	+E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216
	+Volume = 11276.8955
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 1.09 1.63079e-06
	- 4 0.945 0
	- 5 1 6.56508e-06
	- 6 109.47 0.000516036
	----------------- Step 1400000 ----- CPU = 3861.1133 (sec) ----------------
	-TotEng = -3430.5282 KinEng = 631.0997 Temp = 291.3590
	-PotEng = -4061.6280 E_bond = 1.6765 E_angle = 2.1651
	-E_dihed = 0.6260 E_impro = 0.0000 E_vdwl = 811.2199
	-E_coul = 14547.4686 E_long = -19424.7841 Press = 540.1728
	-Volume = 11035.0306
	-SHAKE stats (type/ave/delta) on step 1405000
	- 2 1.08997 4.67805e-06
	+ 2 1.08997 2.28824e-06
	4 0.944976 0
	- 5 0.999976 1.00237e-05
	- 6 109.47 0.000986287
	----------------- Step 1405000 ----- CPU = 3875.4293 (sec) ----------------
	-TotEng = -3334.9496 KinEng = 664.3312 Temp = 306.7010
	-PotEng = -3999.2808 E_bond = 0.0131 E_angle = 3.7140
	-E_dihed = 0.6958 E_impro = 0.0000 E_vdwl = 732.5885
	-E_coul = 14686.4449 E_long = -19422.7371 Press = -866.2242
	-Volume = 11005.6058
	+ 5 0.999974 8.33078e-06
	+ 6 109.47 0.000972715
	+---------------- Step 1400000 ----- CPU = 4605.1196 (sec) ----------------
	+TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523
	+PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768
	+E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320
	+E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700
	+Volume = 10854.3208
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.08997 1.04288e-06
	+ 4 0.94497 0
	+ 5 0.999969 4.28725e-06
	+ 6 109.47 0.000412047
	+---------------- Step 1405000 ----- CPU = 4621.9867 (sec) ----------------
	+TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504
	+PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211
	+E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987
	+E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172
	+Volume = 10826.2554
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 1.08998 1.10497e-06
	- 4 0.944987 0
	- 5 0.999987 5.09169e-06
	- 6 109.47 0.00040772
	----------------- Step 1410000 ----- CPU = 3889.2678 (sec) ----------------
	-TotEng = -3274.0362 KinEng = 686.8360 Temp = 317.0907
	-PotEng = -3960.8723 E_bond = 1.6829 E_angle = 2.2026
	-E_dihed = 0.1536 E_impro = 0.0000 E_vdwl = 750.8741
	-E_coul = 14708.3808 E_long = -19424.1661 Press = -153.9443
	-Volume = 11285.0644
	+ 2 1.09003 2.00879e-06
	+ 4 0.945026 0
	+ 5 1.00003 4.59575e-06
	+ 6 109.47 0.000519838
	+---------------- Step 1410000 ----- CPU = 4638.9673 (sec) ----------------
	+TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825
	+PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710
	+E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795
	+Volume = 10968.4983
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 1.09003 2.27263e-06
	- 4 0.945028 0
	- 5 1.00003 7.0632e-06
	- 6 109.47 0.000786954
	----------------- Step 1415000 ----- CPU = 3902.7479 (sec) ----------------
	-TotEng = -3351.7807 KinEng = 644.8465 Temp = 297.7055
	-PotEng = -3996.6272 E_bond = 0.4392 E_angle = 5.2641
	-E_dihed = 1.4434 E_impro = 0.0000 E_vdwl = 766.4619
	-E_coul = 14652.3965 E_long = -19422.6323 Press = 92.0818
	-Volume = 10903.6888
	+ 2 1.08999 1.64442e-06
	+ 4 0.944993 0
	+ 5 0.999993 5.80841e-06
	+ 6 109.47 0.00038092
	+---------------- Step 1415000 ----- CPU = 4656.1345 (sec) ----------------
	+TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769
	+PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360
	+E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524
	+E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382
	+Volume = 11079.7242
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 1.09003 4.91325e-07
	- 4 0.945026 0
	- 5 1.00003 4.8369e-06
	- 6 109.47 0.000445899
	----------------- Step 1420000 ----- CPU = 3916.2775 (sec) ----------------
	-TotEng = -3336.4450 KinEng = 654.6331 Temp = 302.2236
	-PotEng = -3991.0781 E_bond = 4.1331 E_angle = 5.5269
	-E_dihed = 0.9623 E_impro = 0.0000 E_vdwl = 724.4788
	-E_coul = 14694.6466 E_long = -19420.8259 Press = -1092.3694
	-Volume = 10897.8863
	+ 2 1.09001 5.50219e-07
	+ 4 0.945009 0
	+ 5 1.00001 4.98462e-06
	+ 6 109.47 0.000451165
	+---------------- Step 1420000 ----- CPU = 4672.5571 (sec) ----------------
	+TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433
	+PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223
	+E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884
	+E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799
	+Volume = 11004.3737
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 1.08989 1.25652e-06
	- 4 0.944906 0
	- 5 0.999903 6.54985e-06
	- 6 109.47 0.000598204
	----------------- Step 1425000 ----- CPU = 3930.0357 (sec) ----------------
	-TotEng = -3364.5057 KinEng = 619.2002 Temp = 285.8654
	-PotEng = -3983.7059 E_bond = 2.3521 E_angle = 4.9503
	-E_dihed = 0.1349 E_impro = 0.0000 E_vdwl = 741.4878
	-E_coul = 14691.3113 E_long = -19423.9422 Press = -960.6781
	-Volume = 11192.3637
	+ 2 1.09003 1.80726e-06
	+ 4 0.945025 0
	+ 5 1.00003 6.13671e-06
	+ 6 109.47 0.000527727
	+---------------- Step 1425000 ----- CPU = 4689.3576 (sec) ----------------
	+TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459
	+PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965
	+E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055
	+E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880
	+Volume = 11186.0265
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 1.09003 8.81754e-06
	- 4 0.945029 0
	- 5 1.00003 1.06846e-05
	- 6 109.47 0.00096879
	----------------- Step 1430000 ----- CPU = 3943.6016 (sec) ----------------
	-TotEng = -3338.0271 KinEng = 635.9199 Temp = 293.5843
	-PotEng = -3973.9470 E_bond = 1.5945 E_angle = 3.9281
	-E_dihed = 1.2780 E_impro = 0.0000 E_vdwl = 765.2886
	-E_coul = 14676.8864 E_long = -19422.9225 Press = 32.8959
	-Volume = 10881.0235
	+ 2 1.09003 8.6165e-07
	+ 4 0.945029 7.77156e-16
	+ 5 1.00003 5.7192e-06
	+ 6 109.47 0.000526035
	+---------------- Step 1430000 ----- CPU = 4706.1635 (sec) ----------------
	+TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622
	+PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952
	+E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717
	+Volume = 10785.5005
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 1.08989 2.2772e-07
	- 4 0.944903 0
	- 5 0.999897 5.22797e-06
	- 6 109.47 0.000359638
	----------------- Step 1435000 ----- CPU = 3957.3199 (sec) ----------------
	-TotEng = -3366.8199 KinEng = 652.1052 Temp = 301.0566
	-PotEng = -4018.9251 E_bond = 3.2424 E_angle = 4.5596
	-E_dihed = 0.9100 E_impro = 0.0000 E_vdwl = 780.9893
	-E_coul = 14614.4615 E_long = -19423.0879 Press = 38.6010
	-Volume = 11006.7372
	+ 2 1.09 1.42764e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.64548e-06
	+ 6 109.47 0.000503661
	+---------------- Step 1435000 ----- CPU = 4722.9931 (sec) ----------------
	+TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032
	+PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726
	+E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222
	+E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473
	+Volume = 11189.1967
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 1.09005 3.37156e-06
	- 4 0.94504 0
	- 5 1.00004 1.59691e-05
	- 6 109.47 0.00143152
	----------------- Step 1440000 ----- CPU = 3971.3182 (sec) ----------------
	-TotEng = -3331.5486 KinEng = 680.9595 Temp = 314.3777
	-PotEng = -4012.5081 E_bond = 0.0551 E_angle = 4.8383
	-E_dihed = 0.1455 E_impro = 0.0000 E_vdwl = 738.3917
	-E_coul = 14669.9412 E_long = -19425.8799 Press = -462.1026
	-Volume = 10793.9068
	-SHAKE stats (type/ave/delta) on step 1445000
	- 2 1.09004 3.0174e-07
	+ 2 1.09004 3.7609e-06
	4 0.945031 0
	- 5 1.00003 4.07222e-06
	- 6 109.47 0.000362006
	----------------- Step 1445000 ----- CPU = 3984.9993 (sec) ----------------
	-TotEng = -3283.6020 KinEng = 674.8431 Temp = 311.5540
	-PotEng = -3958.4452 E_bond = 0.4430 E_angle = 7.8512
	-E_dihed = 0.6350 E_impro = 0.0000 E_vdwl = 726.4847
	-E_coul = 14729.5692 E_long = -19423.4283 Press = -35.0212
	-Volume = 10916.2677
	+ 5 1.00003 1.47746e-05
	+ 6 109.47 0.001204
	+---------------- Step 1440000 ----- CPU = 4740.1189 (sec) ----------------
	+TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072
	+PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483
	+E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964
	+E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527
	+Volume = 11119.0557
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08999 1.07887e-06
	+ 4 0.944994 0
	+ 5 0.999994 5.31636e-06
	+ 6 109.47 0.000479929
	+---------------- Step 1445000 ----- CPU = 4757.1296 (sec) ----------------
	+TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074
	+PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777
	+E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858
	+E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593
	+Volume = 11248.2110
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 1.08991 7.27457e-07
	- 4 0.944924 0
	- 5 0.999921 4.82477e-06
	- 6 109.47 0.000453984
	----------------- Step 1450000 ----- CPU = 3998.9765 (sec) ----------------
	-TotEng = -3337.6689 KinEng = 681.7261 Temp = 314.7316
	-PotEng = -4019.3951 E_bond = 2.4102 E_angle = 3.1426
	-E_dihed = 0.3523 E_impro = 0.0000 E_vdwl = 808.3135
	-E_coul = 14590.1407 E_long = -19423.7543 Press = 144.7467
	-Volume = 11065.2844
	+ 2 1.09 2.67007e-06
	+ 4 0.945005 0
	+ 5 1.00001 6.90451e-06
	+ 6 109.47 0.000819737
	+---------------- Step 1450000 ----- CPU = 4774.3728 (sec) ----------------
	+TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452
	+PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005
	+E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526
	+E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428
	+Volume = 10839.2006
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 1.09004 1.26338e-06
	- 4 0.945037 0
	- 5 1.00004 8.97699e-06
	- 6 109.47 0.000781349
	----------------- Step 1455000 ----- CPU = 4012.6123 (sec) ----------------
	-TotEng = -3386.4641 KinEng = 646.2676 Temp = 298.3615
	-PotEng = -4032.7317 E_bond = 0.1904 E_angle = 5.9258
	-E_dihed = 0.7706 E_impro = 0.0000 E_vdwl = 756.7360
	-E_coul = 14626.7854 E_long = -19423.1398 Press = -881.4385
	-Volume = 11174.5616
	+ 2 1.09003 5.61628e-07
	+ 4 0.945028 0
	+ 5 1.00003 5.76872e-06
	+ 6 109.47 0.000836016
	+---------------- Step 1455000 ----- CPU = 4791.7531 (sec) ----------------
	+TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255
	+PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857
	+E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570
	+E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951
	+Volume = 10953.7259
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 1.08992 3.70902e-06
	- 4 0.94493 0
	- 5 0.999926 1.24377e-05
	- 6 109.47 0.00126194
	----------------- Step 1460000 ----- CPU = 4026.6630 (sec) ----------------
	-TotEng = -3355.1517 KinEng = 631.1354 Temp = 291.3755
	-PotEng = -3986.2872 E_bond = 0.0352 E_angle = 7.6705
	-E_dihed = 1.6181 E_impro = 0.0000 E_vdwl = 791.7794
	-E_coul = 14637.5265 E_long = -19424.9169 Press = 205.5684
	-Volume = 11046.9512
	+ 2 1.08993 2.94603e-07
	+ 4 0.944936 0
	+ 5 0.999933 6.06437e-06
	+ 6 109.47 0.000530265
	+---------------- Step 1460000 ----- CPU = 4808.6547 (sec) ----------------
	+TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242
	+PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940
	+E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476
	+E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979
	+Volume = 10970.4133
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 1.08989 9.34171e-08
	- 4 0.944907 0
	- 5 0.999902 3.84878e-06
	- 6 109.47 0.00035495
	----------------- Step 1465000 ----- CPU = 4040.5637 (sec) ----------------
	-TotEng = -3322.8221 KinEng = 653.4710 Temp = 301.6871
	-PotEng = -3976.2931 E_bond = 0.0670 E_angle = 5.8743
	-E_dihed = 0.4058 E_impro = 0.0000 E_vdwl = 777.8060
	-E_coul = 14661.6661 E_long = -19422.1122 Press = 334.2095
	-Volume = 10936.1888
	+ 2 1.09004 3.18131e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.80921e-05
	+ 6 109.47 0.00120323
	+---------------- Step 1465000 ----- CPU = 4825.9469 (sec) ----------------
	+TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044
	+PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518
	+E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963
	+Volume = 10795.1483
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 1.08985 4.31586e-06
	- 4 0.944875 9.99201e-16
	- 5 0.999865 8.31668e-06
	- 6 109.47 0.000838559
	----------------- Step 1470000 ----- CPU = 4054.4176 (sec) ----------------
	-TotEng = -3339.4517 KinEng = 657.1444 Temp = 303.3830
	-PotEng = -3996.5961 E_bond = 0.2360 E_angle = 4.2973
	-E_dihed = 0.4966 E_impro = 0.0000 E_vdwl = 779.1076
	-E_coul = 14642.0869 E_long = -19422.8206 Press = 300.3121
	-Volume = 10836.4863
	+ 2 1.09004 2.53524e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.38356e-06
	+ 6 109.47 0.00035154
	+---------------- Step 1470000 ----- CPU = 4843.0570 (sec) ----------------
	+TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057
	+PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396
	+E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865
	+E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872
	+Volume = 10886.5849
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 1.09006 1.0166e-07
	- 4 0.945049 9.99201e-16
	- 5 1.00005 4.4393e-06
	- 6 109.47 0.000341588
	----------------- Step 1475000 ----- CPU = 4068.3313 (sec) ----------------
	-TotEng = -3366.3516 KinEng = 633.4220 Temp = 292.4311
	-PotEng = -3999.7735 E_bond = 1.4688 E_angle = 4.3279
	-E_dihed = 0.9692 E_impro = 0.0000 E_vdwl = 802.2008
	-E_coul = 14615.7397 E_long = -19424.4799 Press = 474.0323
	-Volume = 11106.2853
	+ 2 1.08999 1.77067e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.82264e-06
	+ 6 109.47 0.000814072
	+---------------- Step 1475000 ----- CPU = 4859.9592 (sec) ----------------
	+TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029
	+PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130
	+E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688
	+E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796
	+Volume = 11018.4910
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 1.08989 2.34127e-07
	- 4 0.944908 0
	- 5 0.999904 4.16288e-06
	- 6 109.47 0.000370908
	----------------- Step 1480000 ----- CPU = 4082.0777 (sec) ----------------
	-TotEng = -3399.8879 KinEng = 645.3006 Temp = 297.9151
	-PotEng = -4045.1885 E_bond = 0.3864 E_angle = 7.3025
	-E_dihed = 0.2904 E_impro = 0.0000 E_vdwl = 768.2813
	-E_coul = 14601.4778 E_long = -19422.9269 Press = -292.4003
	-Volume = 10907.7664
	+ 2 1.09002 2.23011e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.10681e-05
	+ 6 109.47 0.00106556
	+---------------- Step 1480000 ----- CPU = 4876.5918 (sec) ----------------
	+TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896
	+PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436
	+E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203
	+E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568
	+Volume = 10844.5646
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 1.09014 1.41997e-06
	- 4 0.945123 0
	- 5 1.00013 8.84215e-06
	- 6 109.47 0.00061118
	----------------- Step 1485000 ----- CPU = 4096.6501 (sec) ----------------
	-TotEng = -3345.9457 KinEng = 675.7748 Temp = 311.9841
	-PotEng = -4021.7205 E_bond = 0.1441 E_angle = 5.6288
	-E_dihed = 0.2913 E_impro = 0.0000 E_vdwl = 758.2072
	-E_coul = 14637.1687 E_long = -19423.1606 Press = -529.4823
	-Volume = 11035.9372
	+ 2 1.09004 3.32366e-06
	+ 4 0.945036 0
	+ 5 1.00004 8.15329e-06
	+ 6 109.47 0.000672061
	+---------------- Step 1485000 ----- CPU = 4894.1521 (sec) ----------------
	+TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647
	+PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763
	+E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070
	+E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240
	+Volume = 10890.2181
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 1.09003 2.52678e-07
	- 4 0.945027 0
	- 5 1.00003 3.96428e-06
	- 6 109.47 0.000343502
	----------------- Step 1490000 ----- CPU = 4111.1180 (sec) ----------------
	-TotEng = -3306.2595 KinEng = 652.8575 Temp = 301.4039
	-PotEng = -3959.1169 E_bond = 2.8692 E_angle = 3.4887
	-E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 716.5481
	-E_coul = 14737.6558 E_long = -19420.7173 Press = -1113.8010
	-Volume = 11124.8410
	+ 2 1.09008 1.10374e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.40975e-06
	+ 6 109.47 0.000710973
	+---------------- Step 1490000 ----- CPU = 4911.1434 (sec) ----------------
	+TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967
	+PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890
	+E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929
	+E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857
	+Volume = 11019.9101
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 1.08988 7.46459e-06
	- 4 0.944903 0
	- 5 0.999892 1.40627e-05
	- 6 109.47 0.00124331
	----------------- Step 1495000 ----- CPU = 4125.7111 (sec) ----------------
	-TotEng = -3331.8476 KinEng = 651.9322 Temp = 300.9767
	-PotEng = -3983.7798 E_bond = 0.4453 E_angle = 3.4079
	-E_dihed = 0.5575 E_impro = 0.0000 E_vdwl = 761.1201
	-E_coul = 14669.6643 E_long = -19418.9750 Press = -80.4728
	-Volume = 10961.2169
	+ 2 1.09 1.27613e-06
	+ 4 0.945004 0
	+ 5 1 8.03862e-06
	+ 6 109.47 0.000478975
	+---------------- Step 1495000 ----- CPU = 4928.7740 (sec) ----------------
	+TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127
	+PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661
	+E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765
	+E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548
	+Volume = 10785.2964
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 1.09012 3.03934e-07
	- 4 0.945104 1.66533e-15
	- 5 1.00011 4.22787e-06
	- 6 109.47 0.000357566
	----------------- Step 1500000 ----- CPU = 4140.4094 (sec) ----------------
	-TotEng = -3326.4627 KinEng = 630.9800 Temp = 291.3037
	-PotEng = -3957.4428 E_bond = 0.2921 E_angle = 5.3062
	-E_dihed = 0.3818 E_impro = 0.0000 E_vdwl = 731.7236
	-E_coul = 14730.1360 E_long = -19425.2826 Press = -254.2297
	-Volume = 10788.1875
	+ 2 1.09 2.6619e-07
	+ 4 0.945004 0
	+ 5 1 6.70489e-06
	+ 6 109.47 0.000606729
	+---------------- Step 1500000 ----- CPU = 4945.1358 (sec) ----------------
	+TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134
	+PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279
	+E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331
	+E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557
	+Volume = 11123.9014
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 1.09003 2.93033e-06
	- 4 0.945022 0
	- 5 1.00002 1.8263e-05
	- 6 109.47 0.00151647
	----------------- Step 1505000 ----- CPU = 4153.3335 (sec) ----------------
	-TotEng = -3329.3232 KinEng = 684.9327 Temp = 316.2120
	-PotEng = -4014.2559 E_bond = 0.2128 E_angle = 3.8322
	-E_dihed = 1.2757 E_impro = 0.0000 E_vdwl = 727.0964
	-E_coul = 14678.0128 E_long = -19424.6858 Press = -331.0808
	-Volume = 10695.1301
	+ 2 1.08993 4.56309e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.86808e-06
	+ 6 109.47 0.000390133
	+---------------- Step 1505000 ----- CPU = 4960.7627 (sec) ----------------
	+TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300
	+PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887
	+E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533
	+E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611
	+Volume = 10956.6247
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 1.09011 6.39669e-07
	- 4 0.945099 0
	- 5 1.00011 5.55767e-06
	- 6 109.47 0.00052773
	----------------- Step 1510000 ----- CPU = 4165.9761 (sec) ----------------
	-TotEng = -3335.4428 KinEng = 617.0166 Temp = 284.8573
	-PotEng = -3952.4594 E_bond = 0.0484 E_angle = 4.2243
	-E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 726.2381
	-E_coul = 14740.4158 E_long = -19423.6188 Press = -669.3301
	-Volume = 10987.4248
	+ 2 1.09003 3.89446e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.38752e-06
	+ 6 109.47 0.000575378
	+---------------- Step 1510000 ----- CPU = 4976.3769 (sec) ----------------
	+TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048
	+PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960
	+E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261
	+E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598
	+Volume = 10920.8748
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 1.0899 3.03028e-06
	- 4 0.944917 0
	- 5 0.999913 8.44469e-06
	- 6 109.47 0.000752579
	----------------- Step 1515000 ----- CPU = 4178.6876 (sec) ----------------
	-TotEng = -3320.5339 KinEng = 638.1938 Temp = 294.6341
	-PotEng = -3958.7277 E_bond = 1.0628 E_angle = 3.2433
	-E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 733.3177
	-E_coul = 14728.3291 E_long = -19424.8316 Press = -490.9813
	-Volume = 11092.4672
	+ 2 1.08986 5.79269e-07
	+ 4 0.944878 0
	+ 5 0.999872 4.34952e-06
	+ 6 109.47 0.000371935
	+---------------- Step 1515000 ----- CPU = 4992.1844 (sec) ----------------
	+TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970
	+PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212
	+E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639
	+E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624
	+Volume = 10826.0797
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 1.09016 1.7668e-06
	- 4 0.945133 0
	- 5 1.00014 1.45553e-05
	- 6 109.47 0.00136793
	----------------- Step 1520000 ----- CPU = 4191.2905 (sec) ----------------
	-TotEng = -3378.9114 KinEng = 639.4205 Temp = 295.2004
	-PotEng = -4018.3319 E_bond = 0.2778 E_angle = 4.2309
	-E_dihed = 0.4538 E_impro = 0.0000 E_vdwl = 722.4247
	-E_coul = 14680.9436 E_long = -19426.6625 Press = -968.3728
	-Volume = 10780.2407
	+ 2 1.08996 6.15353e-07
	+ 4 0.944965 0
	+ 5 0.999964 5.63646e-06
	+ 6 109.47 0.000490335
	+---------------- Step 1520000 ----- CPU = 5007.7850 (sec) ----------------
	+TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917
	+PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238
	+E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367
	+E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509
	+Volume = 10805.5770
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 1.09017 2.08952e-07
	- 4 0.945146 0
	- 5 1.00016 5.65889e-06
	- 6 109.47 0.000467376
	----------------- Step 1525000 ----- CPU = 4204.0619 (sec) ----------------
	-TotEng = -3394.9320 KinEng = 647.0357 Temp = 298.7161
	-PotEng = -4041.9677 E_bond = 0.9259 E_angle = 4.2362
	-E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 745.2512
	-E_coul = 14633.1228 E_long = -19426.3448 Press = -1081.6630
	-Volume = 11014.2699
	+ 2 1.08999 1.77472e-06
	+ 4 0.944992 0
	+ 5 0.999991 5.68833e-06
	+ 6 109.47 0.000519422
	+---------------- Step 1525000 ----- CPU = 5023.4137 (sec) ----------------
	+TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690
	+PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478
	+E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542
	+E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759
	+Volume = 10896.2845
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 1.09008 5.5258e-07
	- 4 0.945066 0
	- 5 1.00007 5.17836e-06
	- 6 109.47 0.000424561
	----------------- Step 1530000 ----- CPU = 4217.8180 (sec) ----------------
	-TotEng = -3338.8609 KinEng = 633.9562 Temp = 292.6778
	-PotEng = -3972.8171 E_bond = 0.0137 E_angle = 4.2437
	-E_dihed = 0.0778 E_impro = 0.0000 E_vdwl = 791.8415
	-E_coul = 14653.4372 E_long = -19422.4311 Press = 833.5530
	-Volume = 10955.2223
	+ 2 1.08999 2.44445e-06
	+ 4 0.944992 0
	+ 5 0.999993 4.08206e-06
	+ 6 109.47 0.000514576
	+---------------- Step 1530000 ----- CPU = 5040.4489 (sec) ----------------
	+TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453
	+PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633
	+E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486
	+E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561
	+Volume = 11140.8415
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 1.09005 5.31211e-07
	- 4 0.945047 0
	- 5 1.00005 5.66601e-06
	- 6 109.47 0.000529371
	----------------- Step 1535000 ----- CPU = 4231.3695 (sec) ----------------
	-TotEng = -3377.8168 KinEng = 656.1547 Temp = 302.9261
	-PotEng = -4033.9715 E_bond = 0.3479 E_angle = 1.9234
	-E_dihed = 1.3203 E_impro = 0.0000 E_vdwl = 730.1247
	-E_coul = 14656.6409 E_long = -19424.3286 Press = -1064.0691
	-Volume = 10968.3715
	+ 2 1.08999 4.12738e-07
	+ 4 0.944994 0
	+ 5 0.999995 3.84578e-06
	+ 6 109.47 0.00036088
	+---------------- Step 1535000 ----- CPU = 5057.6720 (sec) ----------------
	+TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832
	+PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546
	+E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181
	+E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477
	+Volume = 10959.7521
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 1.09003 3.00438e-06
	- 4 0.945027 0
	- 5 1.00003 1.0715e-05
	- 6 109.47 0.00057993
	----------------- Step 1540000 ----- CPU = 4245.4770 (sec) ----------------
	-TotEng = -3319.7068 KinEng = 662.0207 Temp = 305.6343
	-PotEng = -3981.7275 E_bond = 0.2921 E_angle = 1.3490
	-E_dihed = 0.0677 E_impro = 0.0000 E_vdwl = 784.7702
	-E_coul = 14656.8547 E_long = -19425.0611 Press = 515.9745
	-Volume = 10975.4845
	+ 2 1.09005 2.12023e-06
	+ 4 0.945044 0
	+ 5 1.00005 8.88747e-06
	+ 6 109.47 0.000822795
	+---------------- Step 1540000 ----- CPU = 5074.5684 (sec) ----------------
	+TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510
	+PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386
	+E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020
	+E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924
	+Volume = 11096.1847
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 1.0899 8.7428e-07
	- 4 0.944911 0
	- 5 0.999907 5.04828e-06
	- 6 109.47 0.000463629
	----------------- Step 1545000 ----- CPU = 4259.2743 (sec) ----------------
	-TotEng = -3307.1965 KinEng = 667.1791 Temp = 308.0157
	-PotEng = -3974.3756 E_bond = 0.5090 E_angle = 2.0742
	-E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 745.2632
	-E_coul = 14703.2640 E_long = -19425.7824 Press = -219.4110
	-Volume = 10931.3061
	+ 2 1.08988 1.89029e-06
	+ 4 0.944895 0
	+ 5 0.99989 6.67236e-06
	+ 6 109.47 0.000724623
	+---------------- Step 1545000 ----- CPU = 5091.0342 (sec) ----------------
	+TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997
	+PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169
	+E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879
	+E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949
	+Volume = 10992.8621
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 1.08999 1.42825e-06
	- 4 0.944991 0
	- 5 0.99999 1.14489e-05
	- 6 109.47 0.00123503
	----------------- Step 1550000 ----- CPU = 4272.9096 (sec) ----------------
	-TotEng = -3369.6640 KinEng = 646.3768 Temp = 298.4119
	-PotEng = -4016.0407 E_bond = 0.1481 E_angle = 1.7028
	-E_dihed = 0.3614 E_impro = 0.0000 E_vdwl = 770.9652
	-E_coul = 14636.1258 E_long = -19425.3440 Press = -277.6272
	-Volume = 11089.4652
	+ 2 1.08996 2.27753e-06
	+ 4 0.944972 7.77156e-16
	+ 5 0.999966 9.54065e-06
	+ 6 109.47 0.000783414
	+---------------- Step 1550000 ----- CPU = 5107.9717 (sec) ----------------
	+TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704
	+PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091
	+E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817
	+E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377
	+Volume = 11100.1570
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 1.0899 2.55028e-06
	- 4 0.944909 9.99201e-16
	- 5 0.999906 7.84756e-06
	- 6 109.47 0.000859677
	----------------- Step 1555000 ----- CPU = 4286.4316 (sec) ----------------
	-TotEng = -3380.4045 KinEng = 618.3968 Temp = 285.4945
	-PotEng = -3998.8013 E_bond = 0.7816 E_angle = 2.1901
	-E_dihed = 0.2816 E_impro = 0.0000 E_vdwl = 739.5357
	-E_coul = 14682.5098 E_long = -19424.1002 Press = -710.2191
	-Volume = 11027.6340
	+ 2 1.0901 6.56419e-07
	+ 4 0.945082 0
	+ 5 1.00009 5.8052e-06
	+ 6 109.47 0.000489048
	+---------------- Step 1555000 ----- CPU = 5125.3255 (sec) ----------------
	+TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837
	+PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868
	+E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033
	+E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424
	+Volume = 11241.3404
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 1.09002 1.00097e-06
	- 4 0.945016 0
	- 5 1.00002 9.32321e-06
	- 6 109.47 0.000905792
	----------------- Step 1560000 ----- CPU = 4300.2202 (sec) ----------------
	-TotEng = -3352.3314 KinEng = 657.6081 Temp = 303.5971
	-PotEng = -4009.9394 E_bond = 0.1658 E_angle = 4.4438
	-E_dihed = 0.1122 E_impro = 0.0000 E_vdwl = 799.7240
	-E_coul = 14608.8516 E_long = -19423.2369 Press = 478.9348
	-Volume = 10900.6092
	+ 2 1.0901 3.96821e-06
	+ 4 0.945086 0
	+ 5 1.00009 1.03107e-05
	+ 6 109.47 0.000651399
	+---------------- Step 1560000 ----- CPU = 5142.4561 (sec) ----------------
	+TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458
	+PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702
	+E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289
	+E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552
	+Volume = 11001.1893
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 1.09004 2.45777e-07
	- 4 0.945034 0
	- 5 1.00004 3.93927e-06
	- 6 109.47 0.000368231
	----------------- Step 1565000 ----- CPU = 4313.8148 (sec) ----------------
	-TotEng = -3313.2870 KinEng = 645.2287 Temp = 297.8819
	-PotEng = -3958.5157 E_bond = 0.1778 E_angle = 4.2861
	-E_dihed = 0.7277 E_impro = 0.0000 E_vdwl = 811.6997
	-E_coul = 14644.4696 E_long = -19419.8767 Press = 787.4635
	-Volume = 11130.5494
	+ 2 1.09006 7.0968e-07
	+ 4 0.945055 0
	+ 5 1.00006 6.13396e-06
	+ 6 109.47 0.000498819
	+---------------- Step 1565000 ----- CPU = 5159.6268 (sec) ----------------
	+TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261
	+PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041
	+E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877
	+E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614
	+Volume = 10763.1207
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 1.08983 3.12555e-06
	- 4 0.944849 0
	- 5 0.999842 1.11823e-05
	- 6 109.47 0.000778462
	----------------- Step 1570000 ----- CPU = 4327.6120 (sec) ----------------
	-TotEng = -3384.4660 KinEng = 652.6503 Temp = 301.3083
	-PotEng = -4037.1163 E_bond = 0.0035 E_angle = 1.8158
	-E_dihed = 0.2797 E_impro = 0.0000 E_vdwl = 847.3633
	-E_coul = 14538.0914 E_long = -19424.6701 Press = 1312.8819
	-Volume = 10863.1929
	+ 2 1.08984 1.11103e-06
	+ 4 0.944863 0
	+ 5 0.999856 7.34246e-06
	+ 6 109.47 0.000685819
	+---------------- Step 1570000 ----- CPU = 5176.5891 (sec) ----------------
	+TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779
	+PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032
	+E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079
	+E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734
	+Volume = 10924.3217
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 1.09015 6.66596e-07
	- 4 0.94513 0
	- 5 1.00014 8.55644e-06
	- 6 109.47 0.000849656
	----------------- Step 1575000 ----- CPU = 4341.4380 (sec) ----------------
	-TotEng = -3356.0855 KinEng = 627.5951 Temp = 289.7410
	-PotEng = -3983.6806 E_bond = 0.0777 E_angle = 2.5966
	-E_dihed = 0.0308 E_impro = 0.0000 E_vdwl = 783.5185
	-E_coul = 14654.7789 E_long = -19424.6831 Press = 570.5863
	-Volume = 10889.3899
	+ 2 1.08994 6.37307e-06
	+ 4 0.94495 0
	+ 5 0.999948 1.52975e-05
	+ 6 109.47 0.00142953
	+---------------- Step 1575000 ----- CPU = 5193.4628 (sec) ----------------
	+TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303
	+PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638
	+E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018
	+E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124
	+Volume = 11154.6396
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 1.09 7.26167e-07
	- 4 0.944996 0
	- 5 0.999996 5.86997e-06
	- 6 109.47 0.000530981
	----------------- Step 1580000 ----- CPU = 4355.2798 (sec) ----------------
	-TotEng = -3329.8507 KinEng = 614.3465 Temp = 283.6246
	-PotEng = -3944.1972 E_bond = 0.5974 E_angle = 1.3459
	-E_dihed = 1.6378 E_impro = 0.0000 E_vdwl = 742.6985
	-E_coul = 14733.9143 E_long = -19424.3910 Press = -116.6977
	-Volume = 11067.8468
	+ 2 1.08998 3.49438e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.75616e-06
	+ 6 109.47 0.00041482
	+---------------- Step 1580000 ----- CPU = 5210.3783 (sec) ----------------
	+TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244
	+PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654
	+E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578
	+E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405
	+Volume = 11073.8422
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 1.08996 1.38992e-06
	- 4 0.944966 0
	- 5 0.999966 8.75545e-06
	- 6 109.47 0.000653884
	----------------- Step 1585000 ----- CPU = 4368.9250 (sec) ----------------
	-TotEng = -3285.1891 KinEng = 661.3145 Temp = 305.3082
	-PotEng = -3946.5036 E_bond = 0.0241 E_angle = 1.8353
	-E_dihed = 0.2177 E_impro = 0.0000 E_vdwl = 689.9949
	-E_coul = 14785.1219 E_long = -19423.6976 Press = -897.2097
	-Volume = 10918.9966
	+ 2 1.09006 1.81753e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.1571e-05
	+ 6 109.47 0.000897374
	+---------------- Step 1585000 ----- CPU = 5227.0300 (sec) ----------------
	+TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337
	+PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528
	+E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861
	+E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179
	+Volume = 11071.9948
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 1.08997 1.07447e-06
	- 4 0.944971 0
	- 5 0.99997 5.86121e-06
	- 6 109.47 0.000656354
	----------------- Step 1590000 ----- CPU = 4382.5878 (sec) ----------------
	-TotEng = -3306.6975 KinEng = 668.7543 Temp = 308.7429
	-PotEng = -3975.4518 E_bond = 0.1021 E_angle = 1.9287
	-E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 741.4548
	-E_coul = 14704.2840 E_long = -19423.7712 Press = 54.2582
	-Volume = 10880.2801
	+ 2 1.09006 6.25667e-08
	+ 4 0.945053 0
	+ 5 1.00006 3.71206e-06
	+ 6 109.47 0.000338569
	+---------------- Step 1590000 ----- CPU = 5243.6417 (sec) ----------------
	+TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227
	+PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959
	+E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985
	+E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740
	+Volume = 10988.3789
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 1.09004 1.39714e-06
	- 4 0.945031 0
	- 5 1.00003 1.06074e-05
	- 6 109.47 0.000793498
	----------------- Step 1595000 ----- CPU = 4396.1974 (sec) ----------------
	-TotEng = -3322.1229 KinEng = 650.5905 Temp = 300.3573
	-PotEng = -3972.7135 E_bond = 0.3812 E_angle = 2.0860
	-E_dihed = 1.0667 E_impro = 0.0000 E_vdwl = 731.7302
	-E_coul = 14715.8447 E_long = -19423.8223 Press = -308.6345
	-Volume = 10881.3348
	+ 2 1.09005 2.90893e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.08055e-05
	+ 6 109.47 0.000970603
	+---------------- Step 1595000 ----- CPU = 5260.7989 (sec) ----------------
	+TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658
	+PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348
	+E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158
	+E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312
	+Volume = 11005.0703
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 1.08998 1.85452e-07
	- 4 0.944981 0
	- 5 0.999981 6.18531e-06
	- 6 109.47 0.000493271
	----------------- Step 1600000 ----- CPU = 4409.6542 (sec) ----------------
	-TotEng = -3405.7088 KinEng = 630.6617 Temp = 291.1568
	-PotEng = -4036.3705 E_bond = 0.9369 E_angle = 3.2365
	-E_dihed = 0.4776 E_impro = 0.0000 E_vdwl = 789.0689
	-E_coul = 14592.6483 E_long = -19422.7386 Press = 220.6900
	-Volume = 10870.8910
	+ 2 1.08986 1.3146e-06
	+ 4 0.944879 0
	+ 5 0.999874 1.04078e-05
	+ 6 109.47 0.000854068
	+---------------- Step 1600000 ----- CPU = 5277.5590 (sec) ----------------
	+TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644
	+PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434
	+E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179
	+E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960
	+Volume = 11277.8324
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 1.09003 7.27262e-07
	- 4 0.945022 1.22125e-15
	- 5 1.00003 9.45589e-06
	- 6 109.47 0.000587259
	----------------- Step 1605000 ----- CPU = 4423.5119 (sec) ----------------
	-TotEng = -3301.2073 KinEng = 667.5865 Temp = 308.2038
	-PotEng = -3968.7938 E_bond = 0.0154 E_angle = 2.9520
	-E_dihed = 0.2746 E_impro = 0.0000 E_vdwl = 798.2245
	-E_coul = 14654.9611 E_long = -19425.2214 Press = 942.7813
	-Volume = 10984.5573
	+ 2 1.08995 7.13141e-07
	+ 4 0.944961 0
	+ 5 0.999958 4.44848e-06
	+ 6 109.47 0.000416084
	+---------------- Step 1605000 ----- CPU = 5294.3241 (sec) ----------------
	+TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380
	+PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333
	+E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135
	+E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926
	+Volume = 10990.9982
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 1.08999 1.28418e-06
	- 4 0.944991 1.66533e-15
	- 5 0.999991 5.97581e-06
	- 6 109.47 0.000524656
	----------------- Step 1610000 ----- CPU = 4437.3669 (sec) ----------------
	-TotEng = -3321.8926 KinEng = 648.5302 Temp = 299.4061
	-PotEng = -3970.4228 E_bond = 0.2486 E_angle = 2.7530
	-E_dihed = 1.8280 E_impro = 0.0000 E_vdwl = 761.1947
	-E_coul = 14687.3686 E_long = -19423.8157 Press = -183.5226
	-Volume = 11089.3125
	+ 2 1.09002 3.15144e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.40003e-05
	+ 6 109.47 0.00128645
	+---------------- Step 1610000 ----- CPU = 5310.7560 (sec) ----------------
	+TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611
	+PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724
	+E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754
	+E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927
	+Volume = 10919.0335
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 1.09009 6.86622e-07
	- 4 0.945079 0
	- 5 1.00008 5.13398e-06
	- 6 109.47 0.000668335
	----------------- Step 1615000 ----- CPU = 4451.3477 (sec) ----------------
	-TotEng = -3388.4859 KinEng = 629.1330 Temp = 290.4510
	-PotEng = -4017.6189 E_bond = 0.2380 E_angle = 3.2585
	-E_dihed = 0.8319 E_impro = 0.0000 E_vdwl = 795.5690
	-E_coul = 14608.3787 E_long = -19425.8950 Press = 483.9829
	-Volume = 10919.1068
	+ 2 1.08994 3.28874e-06
	+ 4 0.94495 0
	+ 5 0.999947 9.23108e-06
	+ 6 109.47 0.00077618
	+---------------- Step 1615000 ----- CPU = 5327.5998 (sec) ----------------
	+TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898
	+PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221
	+E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188
	+E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157
	+Volume = 10969.5819
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 1.08997 1.72836e-06
	- 4 0.944979 0
	- 5 0.999978 6.79082e-06
	- 6 109.47 0.000531498
	----------------- Step 1620000 ----- CPU = 4465.1272 (sec) ----------------
	-TotEng = -3342.5248 KinEng = 662.6950 Temp = 305.9456
	-PotEng = -4005.2198 E_bond = 0.0661 E_angle = 3.4886
	-E_dihed = 0.6447 E_impro = 0.0000 E_vdwl = 746.9009
	-E_coul = 14666.8353 E_long = -19423.1553 Press = -176.3257
	-Volume = 10850.5618
	+ 2 1.09005 8.77982e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.23366e-06
	+ 6 109.47 0.000414789
	+---------------- Step 1620000 ----- CPU = 5344.7565 (sec) ----------------
	+TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310
	+PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725
	+E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920
	+E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806
	+Volume = 10887.7456
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 1.08991 1.69392e-06
	- 4 0.944927 0
	- 5 0.999921 8.70084e-06
	- 6 109.47 0.00117599
	----------------- Step 1625000 ----- CPU = 4479.0682 (sec) ----------------
	-TotEng = -3328.4225 KinEng = 663.9069 Temp = 306.5050
	-PotEng = -3992.3294 E_bond = 0.4236 E_angle = 4.2471
	-E_dihed = 1.5808 E_impro = 0.0000 E_vdwl = 813.6477
	-E_coul = 14608.7410 E_long = -19420.9696 Press = 868.2348
	-Volume = 11042.1099
	+ 2 1.08992 2.91545e-07
	+ 4 0.944932 0
	+ 5 0.999929 5.18996e-06
	+ 6 109.47 0.000404676
	+---------------- Step 1625000 ----- CPU = 5362.3167 (sec) ----------------
	+TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049
	+PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862
	+E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103
	+E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357
	+Volume = 10600.0727
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 1.09001 3.23843e-06
	- 4 0.945014 0
	- 5 1.00001 9.24792e-06
	- 6 109.47 0.000736984
	----------------- Step 1630000 ----- CPU = 4492.3313 (sec) ----------------
	-TotEng = -3353.6278 KinEng = 662.6691 Temp = 305.9336
	-PotEng = -4016.2969 E_bond = 1.1586 E_angle = 3.4410
	-E_dihed = 0.4322 E_impro = 0.0000 E_vdwl = 770.1042
	-E_coul = 14634.8172 E_long = -19426.2500 Press = 1.8745
	-Volume = 10923.6114
	+ 2 1.09003 3.36745e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.4341e-05
	+ 6 109.47 0.000816005
	+---------------- Step 1630000 ----- CPU = 5377.8428 (sec) ----------------
	+TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738
	+PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830
	+E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883
	+E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223
	+Volume = 10987.8774
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 1.08985 1.87157e-06
	- 4 0.944874 0
	- 5 0.999866 9.03704e-06
	- 6 109.47 0.000709247
	----------------- Step 1635000 ----- CPU = 4505.6211 (sec) ----------------
	-TotEng = -3315.9856 KinEng = 642.0809 Temp = 296.4287
	-PotEng = -3958.0665 E_bond = 0.0523 E_angle = 3.7359
	-E_dihed = 2.4714 E_impro = 0.0000 E_vdwl = 743.2278
	-E_coul = 14714.0146 E_long = -19421.5685 Press = -2.1637
	-Volume = 10881.4355
	+ 2 1.08981 1.79623e-06
	+ 4 0.944839 0
	+ 5 0.999829 8.52723e-06
	+ 6 109.47 0.000823389
	+---------------- Step 1635000 ----- CPU = 5393.2130 (sec) ----------------
	+TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224
	+PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583
	+E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251
	+E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655
	+Volume = 10905.3135
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 1.09008 4.53312e-07
	- 4 0.945069 0
	- 5 1.00007 4.23301e-06
	- 6 109.47 0.00036518
	----------------- Step 1640000 ----- CPU = 4518.4600 (sec) ----------------
	-TotEng = -3345.2150 KinEng = 657.7632 Temp = 303.6687
	-PotEng = -4002.9781 E_bond = 3.0802 E_angle = 5.2006
	-E_dihed = 0.0942 E_impro = 0.0000 E_vdwl = 782.5540
	-E_coul = 14629.5084 E_long = -19423.4156 Press = 159.3055
	-Volume = 11045.2008
	+ 2 1.09001 9.03675e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.87189e-06
	+ 6 109.47 0.000532824
	+---------------- Step 1640000 ----- CPU = 5408.3835 (sec) ----------------
	+TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323
	+PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937
	+E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665
	+E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657
	+Volume = 11013.9249
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 1.09 1.23307e-06
	- 4 0.945003 0
	- 5 1 7.38252e-06
	- 6 109.47 0.000562349
	----------------- Step 1645000 ----- CPU = 4531.2913 (sec) ----------------
	-TotEng = -3342.3244 KinEng = 651.2686 Temp = 300.6704
	-PotEng = -3993.5930 E_bond = 1.0052 E_angle = 3.2428
	-E_dihed = 0.0989 E_impro = 0.0000 E_vdwl = 809.2690
	-E_coul = 14615.2747 E_long = -19422.4836 Press = 987.9462
	-Volume = 10884.0583
	+ 2 1.09 1.52627e-06
	+ 4 0.945001 0
	+ 5 1 4.9211e-06
	+ 6 109.47 0.000492965
	+---------------- Step 1645000 ----- CPU = 5423.3963 (sec) ----------------
	+TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452
	+PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821
	+E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560
	+E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511
	+Volume = 10976.2991
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 1.09001 1.19898e-07
	- 4 0.945005 0
	- 5 1.00001 3.91427e-06
	- 6 109.47 0.000389128
	----------------- Step 1650000 ----- CPU = 4544.2397 (sec) ----------------
	-TotEng = -3344.5592 KinEng = 651.7914 Temp = 300.9117
	-PotEng = -3996.3506 E_bond = 1.5364 E_angle = 3.0170
	-E_dihed = 0.1180 E_impro = 0.0000 E_vdwl = 741.7726
	-E_coul = 14681.5669 E_long = -19424.3615 Press = -363.6059
	-Volume = 10844.5912
	+ 2 1.09002 1.43881e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.48946e-06
	+ 6 109.47 0.000684706
	+---------------- Step 1650000 ----- CPU = 5438.4414 (sec) ----------------
	+TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893
	+PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953
	+E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577
	+E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220
	+Volume = 11018.5450
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 1.08992 7.20512e-07
	- 4 0.944929 0
	- 5 0.999925 4.49844e-06
	- 6 109.47 0.000424691
	----------------- Step 1655000 ----- CPU = 4557.9940 (sec) ----------------
	-TotEng = -3320.7324 KinEng = 662.0336 Temp = 305.6402
	-PotEng = -3982.7660 E_bond = 0.6894 E_angle = 5.0640
	-E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 770.9978
	-E_coul = 14659.4694 E_long = -19419.8340 Press = -232.1052
	-Volume = 11229.4493
	+ 2 1.08998 7.49069e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.52476e-06
	+ 6 109.47 0.000373337
	+---------------- Step 1655000 ----- CPU = 5454.8824 (sec) ----------------
	+TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466
	+PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681
	+E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784
	+E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735
	+Volume = 10850.1581
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 1.08991 1.40422e-06
	- 4 0.944924 0
	- 5 0.999921 7.63191e-06
	- 6 109.47 0.000660562
	----------------- Step 1660000 ----- CPU = 4571.8055 (sec) ----------------
	-TotEng = -3354.1815 KinEng = 634.4310 Temp = 292.8969
	-PotEng = -3988.6124 E_bond = 0.0027 E_angle = 3.4201
	-E_dihed = 0.7607 E_impro = 0.0000 E_vdwl = 785.5252
	-E_coul = 14645.4788 E_long = -19423.8000 Press = 802.6000
	-Volume = 10817.0694
	+ 2 1.08997 2.52895e-06
	+ 4 0.944972 0
	+ 5 0.999971 1.27576e-05
	+ 6 109.47 0.00087048
	+---------------- Step 1660000 ----- CPU = 5471.7498 (sec) ----------------
	+TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753
	+PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056
	+E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381
	+E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399
	+Volume = 11124.8522
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 1.09005 2.1406e-06
	- 4 0.945042 0
	- 5 1.00004 1.1582e-05
	- 6 109.47 0.000837318
	----------------- Step 1665000 ----- CPU = 4585.6192 (sec) ----------------
	-TotEng = -3326.3389 KinEng = 677.4659 Temp = 312.7648
	-PotEng = -4003.8047 E_bond = 0.1435 E_angle = 3.8556
	-E_dihed = 0.8591 E_impro = 0.0000 E_vdwl = 800.7734
	-E_coul = 14612.9462 E_long = -19422.3825 Press = 671.3072
	-Volume = 11083.0221
	+ 2 1.09001 3.26895e-06
	+ 4 0.945003 0
	+ 5 1 5.64206e-06
	+ 6 109.47 0.000634067
	+---------------- Step 1665000 ----- CPU = 5488.7397 (sec) ----------------
	+TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727
	+PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357
	+E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013
	+E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926
	+Volume = 10966.2894
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 1.09 5.7028e-07
	- 4 0.945004 0
	- 5 1 3.77029e-06
	- 6 109.47 0.00039741
	----------------- Step 1670000 ----- CPU = 4599.4651 (sec) ----------------
	-TotEng = -3324.6591 KinEng = 669.2783 Temp = 308.9848
	-PotEng = -3993.9374 E_bond = 0.5175 E_angle = 4.0028
	-E_dihed = 0.6516 E_impro = 0.0000 E_vdwl = 810.5100
	-E_coul = 14613.9132 E_long = -19423.5324 Press = 931.4042
	-Volume = 10809.1894
	+ 2 1.08996 1.5487e-06
	+ 4 0.944964 0
	+ 5 0.999962 5.97774e-06
	+ 6 109.47 0.000461667
	+---------------- Step 1670000 ----- CPU = 5505.5216 (sec) ----------------
	+TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234
	+PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012
	+E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793
	+E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045
	+Volume = 11095.8640
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 1.09 1.26687e-07
	- 4 0.944998 0
	- 5 0.999998 4.26525e-06
	- 6 109.47 0.000385258
	----------------- Step 1675000 ----- CPU = 4612.9339 (sec) ----------------
	-TotEng = -3380.4012 KinEng = 642.5301 Temp = 296.6361
	-PotEng = -4022.9313 E_bond = 1.6971 E_angle = 3.9903
	-E_dihed = 1.4279 E_impro = 0.0000 E_vdwl = 770.7331
	-E_coul = 14623.7068 E_long = -19424.4866 Press = -149.5230
	-Volume = 11069.5372
	+ 2 1.08999 7.26985e-07
	+ 4 0.944993 0
	+ 5 0.999993 4.23e-06
	+ 6 109.47 0.000369392
	+---------------- Step 1675000 ----- CPU = 5522.5547 (sec) ----------------
	+TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716
	+PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470
	+E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931
	+E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212
	+Volume = 10756.2157
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 1.09002 1.9294e-06
	- 4 0.945022 0
	- 5 1.00002 6.64072e-06
	- 6 109.47 0.00063697
	----------------- Step 1680000 ----- CPU = 4626.6400 (sec) ----------------
	-TotEng = -3357.2026 KinEng = 669.6290 Temp = 309.1468
	-PotEng = -4026.8316 E_bond = 1.0053 E_angle = 3.3974
	-E_dihed = 0.8464 E_impro = 0.0000 E_vdwl = 775.7278
	-E_coul = 14616.0927 E_long = -19423.9012 Press = -10.2978
	-Volume = 10968.5153
	+ 2 1.08996 1.51042e-06
	+ 4 0.944968 0
	+ 5 0.999966 5.41613e-06
	+ 6 109.47 0.000564416
	+---------------- Step 1680000 ----- CPU = 5539.3350 (sec) ----------------
	+TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837
	+PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643
	+E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096
	+E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956
	+Volume = 11065.8052
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 1.09005 9.64167e-07
	- 4 0.945045 0
	- 5 1.00005 1.47659e-05
	- 6 109.47 0.00104346
	----------------- Step 1685000 ----- CPU = 4640.3803 (sec) ----------------
	-TotEng = -3300.9845 KinEng = 677.2561 Temp = 312.6680
	-PotEng = -3978.2406 E_bond = 0.5485 E_angle = 5.1941
	-E_dihed = 1.3875 E_impro = 0.0000 E_vdwl = 793.7637
	-E_coul = 14644.9787 E_long = -19424.1132 Press = 608.2415
	-Volume = 10935.3226
	+ 2 1.08991 2.07159e-06
	+ 4 0.944924 0
	+ 5 0.99992 5.45498e-06
	+ 6 109.47 0.000627154
	+---------------- Step 1685000 ----- CPU = 5556.1582 (sec) ----------------
	+TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543
	+PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947
	+E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862
	+E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852
	+Volume = 11073.2521
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 1.08985 3.23583e-07
	- 4 0.944871 0
	- 5 0.999864 3.78945e-06
	- 6 109.47 0.000381951
	----------------- Step 1690000 ----- CPU = 4654.4415 (sec) ----------------
	-TotEng = -3377.2569 KinEng = 630.9644 Temp = 291.2965
	-PotEng = -4008.2213 E_bond = 0.3694 E_angle = 7.6102
	-E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 762.7124
	-E_coul = 14645.9854 E_long = -19425.2464 Press = -324.5771
	-Volume = 10991.0751
	+ 2 1.09009 1.59032e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.13748e-05
	+ 6 109.47 0.000979151
	+---------------- Step 1690000 ----- CPU = 5572.5998 (sec) ----------------
	+TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251
	+PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078
	+E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009
	+Volume = 10996.0940
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 1.08998 1.20049e-06
	- 4 0.944983 0
	- 5 0.999983 6.42098e-06
	- 6 109.47 0.000451347
	----------------- Step 1695000 ----- CPU = 4668.1444 (sec) ----------------
	-TotEng = -3364.5342 KinEng = 660.4231 Temp = 304.8967
	-PotEng = -4024.9573 E_bond = 0.2922 E_angle = 2.0807
	-E_dihed = 0.4584 E_impro = 0.0000 E_vdwl = 837.3717
	-E_coul = 14558.7208 E_long = -19423.8812 Press = 1125.7442
	-Volume = 10967.7850
	+ 2 1.09008 5.2161e-07
	+ 4 0.945073 0
	+ 5 1.00008 7.46266e-06
	+ 6 109.47 0.000519396
	+---------------- Step 1695000 ----- CPU = 5589.7674 (sec) ----------------
	+TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646
	+PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277
	+E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634
	+E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575
	+Volume = 10792.8994
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 1.0901 9.80601e-07
	- 4 0.945084 0
	- 5 1.00009 4.89643e-06
	- 6 109.47 0.00051509
	----------------- Step 1700000 ----- CPU = 4681.7924 (sec) ----------------
	-TotEng = -3413.6527 KinEng = 648.5813 Temp = 299.4297
	-PotEng = -4062.2341 E_bond = 0.8301 E_angle = 3.5097
	-E_dihed = 0.3080 E_impro = 0.0000 E_vdwl = 725.0085
	-E_coul = 14633.5697 E_long = -19425.4600 Press = -1638.4769
	-Volume = 11114.1008
	+ 2 1.09005 1.23171e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.15801e-06
	+ 6 109.47 0.000405567
	+---------------- Step 1700000 ----- CPU = 5606.4839 (sec) ----------------
	+TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796
	+PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423
	+E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285
	+E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120
	+Volume = 10984.4252
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 1.09013 1.61297e-07
	- 4 0.945113 6.66134e-16
	- 5 1.00012 3.65963e-06
	- 6 109.47 0.000374485
	----------------- Step 1705000 ----- CPU = 4695.5420 (sec) ----------------
	-TotEng = -3411.3522 KinEng = 641.7079 Temp = 296.2565
	-PotEng = -4053.0601 E_bond = 0.0676 E_angle = 1.9833
	-E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 792.3421
	-E_coul = 14575.0042 E_long = -19423.7573 Press = -138.3245
	-Volume = 11089.8617
	+ 2 1.09009 1.91783e-06
	+ 4 0.94508 0
	+ 5 1.00009 4.75885e-06
	+ 6 109.47 0.000427262
	+---------------- Step 1705000 ----- CPU = 5623.2182 (sec) ----------------
	+TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628
	+PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181
	+E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019
	+E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137
	+Volume = 10966.7739
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 1.08998 1.40001e-06
	- 4 0.944984 0
	- 5 0.999984 6.89909e-06
	- 6 109.47 0.000590941
	----------------- Step 1710000 ----- CPU = 4709.1396 (sec) ----------------
	-TotEng = -3338.6367 KinEng = 670.4554 Temp = 309.5283
	-PotEng = -4009.0921 E_bond = 0.3822 E_angle = 2.6531
	-E_dihed = 0.1714 E_impro = 0.0000 E_vdwl = 778.1952
	-E_coul = 14633.5969 E_long = -19424.0910 Press = 414.5702
	-Volume = 10813.2339
	+ 2 1.09 3.73478e-06
	+ 4 0.944996 0
	+ 5 0.999997 9.53855e-06
	+ 6 109.47 0.000756086
	+---------------- Step 1710000 ----- CPU = 5639.9790 (sec) ----------------
	+TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241
	+PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711
	+E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106
	+Volume = 10827.0998
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 1.08988 8.28622e-08
	- 4 0.944899 0
	- 5 0.999894 3.78172e-06
	- 6 109.47 0.00036745
	----------------- Step 1715000 ----- CPU = 4723.3287 (sec) ----------------
	-TotEng = -3371.3053 KinEng = 631.5955 Temp = 291.5879
	-PotEng = -4002.9007 E_bond = 0.7450 E_angle = 3.3350
	-E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 797.7980
	-E_coul = 14618.3483 E_long = -19423.3416 Press = 602.9267
	-Volume = 10873.4605
	+ 2 1.08998 2.2701e-06
	+ 4 0.944984 0
	+ 5 0.999985 1.04154e-05
	+ 6 109.47 0.00102543
	+---------------- Step 1715000 ----- CPU = 5656.4254 (sec) ----------------
	+TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870
	+PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063
	+E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356
	+E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402
	+Volume = 10893.5795
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 1.08994 9.52324e-07
	- 4 0.944951 0
	- 5 0.999949 5.28499e-06
	- 6 109.47 0.000542634
	----------------- Step 1720000 ----- CPU = 4737.2821 (sec) ----------------
	-TotEng = -3348.6155 KinEng = 635.2623 Temp = 293.2807
	-PotEng = -3983.8777 E_bond = 1.9918 E_angle = 2.4661
	-E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 717.7339
	-E_coul = 14716.8482 E_long = -19423.1418 Press = -1196.6879
	-Volume = 10996.4184
	+ 2 1.08986 1.2506e-06
	+ 4 0.944878 0
	+ 5 0.999872 4.23106e-06
	+ 6 109.47 0.000395388
	+---------------- Step 1720000 ----- CPU = 5673.1495 (sec) ----------------
	+TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443
	+PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089
	+E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145
	+E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452
	+Volume = 10825.6129
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 1.08998 1.17343e-06
	- 4 0.94498 0
	- 5 0.999979 4.73332e-06
	- 6 109.47 0.000454632
	----------------- Step 1725000 ----- CPU = 4751.0909 (sec) ----------------
	-TotEng = -3325.7428 KinEng = 645.7429 Temp = 298.1193
	-PotEng = -3971.4857 E_bond = 0.1921 E_angle = 3.1318
	-E_dihed = 1.2255 E_impro = 0.0000 E_vdwl = 828.3221
	-E_coul = 14617.8328 E_long = -19422.1900 Press = 1299.3378
	-Volume = 11023.0768
	+ 2 1.08997 9.8251e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.46769e-06
	+ 6 109.47 0.000585078
	+---------------- Step 1725000 ----- CPU = 5689.6357 (sec) ----------------
	+TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435
	+PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260
	+E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299
	+Volume = 10977.8446
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 1.09004 1.76437e-06
	- 4 0.945032 0
	- 5 1.00003 9.52988e-06
	- 6 109.47 0.000695182
	----------------- Step 1730000 ----- CPU = 4764.7391 (sec) ----------------
	-TotEng = -3396.8871 KinEng = 628.3915 Temp = 290.1087
	-PotEng = -4025.2786 E_bond = 0.3411 E_angle = 5.1563
	-E_dihed = 0.1297 E_impro = 0.0000 E_vdwl = 775.4209
	-E_coul = 14615.9198 E_long = -19422.2464 Press = 110.3904
	-Volume = 10824.9632
	+ 2 1.09002 7.41951e-07
	+ 4 0.945021 0
	+ 5 1.00002 5.04075e-06
	+ 6 109.47 0.000413302
	+---------------- Step 1730000 ----- CPU = 5706.5767 (sec) ----------------
	+TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157
	+PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000
	+E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335
	+E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118
	+Volume = 10761.7746
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 1.09007 1.17863e-06
	- 4 0.945064 0
	- 5 1.00007 6.07462e-06
	- 6 109.47 0.000644266
	----------------- Step 1735000 ----- CPU = 4778.5888 (sec) ----------------
	-TotEng = -3395.0846 KinEng = 636.6833 Temp = 293.9368
	-PotEng = -4031.7679 E_bond = 0.6376 E_angle = 3.6824
	-E_dihed = 1.5842 E_impro = 0.0000 E_vdwl = 721.8336
	-E_coul = 14667.9380 E_long = -19427.4436 Press = -1120.9641
	-Volume = 10985.2461
	+ 2 1.08999 1.17416e-06
	+ 4 0.944993 0
	+ 5 0.999995 6.64843e-06
	+ 6 109.47 0.000465263
	+---------------- Step 1735000 ----- CPU = 5723.3446 (sec) ----------------
	+TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406
	+PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410
	+E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093
	+E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191
	+Volume = 10999.1445
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 1.09 1.73457e-06
	- 4 0.944998 0
	- 5 0.999998 3.97648e-06
	- 6 109.47 0.000407007
	----------------- Step 1740000 ----- CPU = 4792.1060 (sec) ----------------
	-TotEng = -3446.9546 KinEng = 644.6938 Temp = 297.6350
	-PotEng = -4091.6484 E_bond = 0.0776 E_angle = 1.7955
	-E_dihed = 0.0255 E_impro = 0.0000 E_vdwl = 817.1342
	-E_coul = 14513.9020 E_long = -19424.5832 Press = 99.8535
	-Volume = 11027.3589
	+ 2 1.08998 5.44072e-06
	+ 4 0.944985 0
	+ 5 0.999985 1.03496e-05
	+ 6 109.47 0.00104709
	+---------------- Step 1740000 ----- CPU = 5739.9615 (sec) ----------------
	+TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452
	+PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140
	+E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227
	+E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058
	+Volume = 10778.2778
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 1.09004 2.20834e-06
	- 4 0.945033 0
	- 5 1.00004 6.84839e-06
	- 6 109.47 0.000624371
	----------------- Step 1745000 ----- CPU = 4805.8709 (sec) ----------------
	-TotEng = -3366.8823 KinEng = 636.5286 Temp = 293.8653
	-PotEng = -4003.4108 E_bond = 0.5212 E_angle = 4.0616
	-E_dihed = 0.5125 E_impro = 0.0000 E_vdwl = 792.4229
	-E_coul = 14624.0132 E_long = -19424.9422 Press = 759.0021
	-Volume = 10728.3616
	+ 2 1.08999 8.96128e-06
	+ 4 0.944989 0
	+ 5 0.99999 9.22237e-06
	+ 6 109.47 0.000819993
	+---------------- Step 1745000 ----- CPU = 5756.7322 (sec) ----------------
	+TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734
	+PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900
	+E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854
	+E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819
	+Volume = 11091.0660
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 1.09013 2.01187e-06
	- 4 0.945109 0
	- 5 1.00012 9.84053e-06
	- 6 109.47 0.000755846
	----------------- Step 1750000 ----- CPU = 4819.4226 (sec) ----------------
	-TotEng = -3343.2289 KinEng = 642.9029 Temp = 296.8082
	-PotEng = -3986.1319 E_bond = 0.7604 E_angle = 4.1722
	-E_dihed = 0.1279 E_impro = 0.0000 E_vdwl = 732.5107
	-E_coul = 14700.9316 E_long = -19424.6347 Press = -1010.0890
	-Volume = 11197.8533
	+ 2 1.08999 6.22038e-07
	+ 4 0.944995 0
	+ 5 0.999996 5.2028e-06
	+ 6 109.47 0.000453639
	+---------------- Step 1750000 ----- CPU = 5773.7753 (sec) ----------------
	+TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566
	+PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193
	+E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211
	+E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191
	+Volume = 11014.7104
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 1.09008 3.26562e-06
	- 4 0.945074 0
	- 5 1.00008 5.00793e-06
	- 6 109.47 0.000555308
	----------------- Step 1755000 ----- CPU = 4831.9020 (sec) ----------------
	-TotEng = -3295.0836 KinEng = 678.8415 Temp = 313.3999
	-PotEng = -3973.9251 E_bond = 0.8248 E_angle = 2.3172
	-E_dihed = 0.2251 E_impro = 0.0000 E_vdwl = 746.4687
	-E_coul = 14700.1001 E_long = -19423.8610 Press = -171.4934
	-Volume = 10956.1801
	+ 2 1.08998 2.94642e-06
	+ 4 0.944984 0
	+ 5 0.999983 5.52846e-06
	+ 6 109.47 0.00042064
	+---------------- Step 1755000 ----- CPU = 5789.6461 (sec) ----------------
	+TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699
	+PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231
	+E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907
	+E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762
	+Volume = 11253.9893
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 1.08998 6.89454e-07
	- 4 0.944981 0
	- 5 0.999981 4.91211e-06
	- 6 109.47 0.000401735
	----------------- Step 1760000 ----- CPU = 4844.7025 (sec) ----------------
	-TotEng = -3429.8014 KinEng = 639.0106 Temp = 295.0112
	-PotEng = -4068.8119 E_bond = 0.3784 E_angle = 4.1404
	-E_dihed = 0.0754 E_impro = 0.0000 E_vdwl = 821.0380
	-E_coul = 14530.8296 E_long = -19425.2738 Press = 120.7393
	-Volume = 11270.6704
	+ 2 1.09001 1.02862e-06
	+ 4 0.945011 0
	+ 5 1.00001 5.47433e-06
	+ 6 109.47 0.000455424
	+---------------- Step 1760000 ----- CPU = 5805.3910 (sec) ----------------
	+TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651
	+PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577
	+E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715
	+E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152
	+Volume = 10842.9388
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 1.08988 9.33068e-07
	- 4 0.944897 0
	- 5 0.999889 9.49915e-06
	- 6 109.47 0.000722065
	----------------- Step 1765000 ----- CPU = 4857.1321 (sec) ----------------
	-TotEng = -3377.4739 KinEng = 654.5577 Temp = 302.1888
	-PotEng = -4032.0316 E_bond = 0.0846 E_angle = 3.9185
	-E_dihed = 1.1446 E_impro = 0.0000 E_vdwl = 797.8101
	-E_coul = 14589.6494 E_long = -19424.6388 Press = 216.0257
	-Volume = 11008.0116
	+ 2 1.09004 4.44806e-06
	+ 4 0.945032 0
	+ 5 1.00003 5.01779e-06
	+ 6 109.47 0.000480955
	+---------------- Step 1765000 ----- CPU = 5820.8919 (sec) ----------------
	+TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947
	+PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612
	+E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729
	+Volume = 10743.3275
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 1.09015 1.86079e-06
	- 4 0.945127 0
	- 5 1.00013 9.10823e-06
	- 6 109.47 0.00062995
	----------------- Step 1770000 ----- CPU = 4869.8291 (sec) ----------------
	-TotEng = -3371.5963 KinEng = 635.8668 Temp = 293.5598
	-PotEng = -4007.4631 E_bond = 0.7875 E_angle = 4.3092
	-E_dihed = 0.9670 E_impro = 0.0000 E_vdwl = 791.6864
	-E_coul = 14614.0039 E_long = -19419.2170 Press = 493.2137
	-Volume = 10696.7186
	+ 2 1.08998 1.063e-06
	+ 4 0.944982 0
	+ 5 0.999987 8.20287e-06
	+ 6 109.47 0.000565292
	+---------------- Step 1770000 ----- CPU = 5836.9991 (sec) ----------------
	+TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553
	+PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992
	+E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038
	+E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633
	+Volume = 11036.7826
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 1.0899 4.06799e-06
	- 4 0.944913 0
	- 5 0.99991 1.26675e-05
	- 6 109.47 0.00107963
	----------------- Step 1775000 ----- CPU = 4882.5499 (sec) ----------------
	-TotEng = -3400.2674 KinEng = 634.7244 Temp = 293.0324
	-PotEng = -4034.9918 E_bond = 0.2572 E_angle = 3.2459
	-E_dihed = 0.1677 E_impro = 0.0000 E_vdwl = 764.4450
	-E_coul = 14619.4360 E_long = -19422.5436 Press = -591.6738
	-Volume = 11028.9282
	+ 2 1.09001 2.26224e-06
	+ 4 0.945011 0
	+ 5 1.00001 7.48713e-06
	+ 6 109.47 0.000779651
	+---------------- Step 1775000 ----- CPU = 5852.5345 (sec) ----------------
	+TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705
	+PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396
	+E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747
	+E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111
	+Volume = 11064.7176
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 1.08999 2.43987e-06
	- 4 0.944989 0
	- 5 0.999989 1.14974e-05
	- 6 109.47 0.000726535
	----------------- Step 1780000 ----- CPU = 4896.4617 (sec) ----------------
	-TotEng = -3304.6744 KinEng = 665.2841 Temp = 307.1409
	-PotEng = -3969.9585 E_bond = 0.0560 E_angle = 3.3749
	-E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 773.0233
	-E_coul = 14674.5874 E_long = -19421.1366 Press = 757.1039
	-Volume = 10772.9767
	+ 2 1.09001 4.22633e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.09799e-05
	+ 6 109.47 0.000905272
	+---------------- Step 1780000 ----- CPU = 5869.4086 (sec) ----------------
	+TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548
	+PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943
	+E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091
	+Volume = 10808.5712
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 1.09006 4.50452e-06
	- 4 0.945052 8.88178e-16
	- 5 1.00006 1.00248e-05
	- 6 109.47 0.000797393
	----------------- Step 1785000 ----- CPU = 4910.2837 (sec) ----------------
	-TotEng = -3388.0129 KinEng = 612.5880 Temp = 282.8127
	-PotEng = -4000.6009 E_bond = 0.1305 E_angle = 1.7053
	-E_dihed = 2.1581 E_impro = 0.0000 E_vdwl = 759.0635
	-E_coul = 14662.4030 E_long = -19426.0612 Press = -47.5289
	-Volume = 10855.4150
	+ 2 1.09004 3.04458e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.3759e-05
	+ 6 109.47 0.000929018
	+---------------- Step 1785000 ----- CPU = 5886.8346 (sec) ----------------
	+TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145
	+PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230
	+E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917
	+Volume = 11030.6861
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 1.0899 3.43757e-06
	- 4 0.944915 0
	- 5 0.999909 1.44646e-05
	- 6 109.47 0.00169181
	----------------- Step 1790000 ----- CPU = 4924.3338 (sec) ----------------
	-TotEng = -3371.5276 KinEng = 641.7995 Temp = 296.2988
	-PotEng = -4013.3272 E_bond = 0.4474 E_angle = 3.7427
	-E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 718.0630
	-E_coul = 14686.6048 E_long = -19422.7853 Press = -1413.8311
	-Volume = 11175.6232
	+ 2 1.09002 3.41589e-06
	+ 4 0.945015 0
	+ 5 1.00002 8.07166e-06
	+ 6 109.47 0.000639397
	+---------------- Step 1790000 ----- CPU = 5903.5869 (sec) ----------------
	+TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305
	+PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455
	+E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376
	+Volume = 10890.1360
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 1.08998 5.16287e-07
	- 4 0.944979 0
	- 5 0.999978 4.21308e-06
	- 6 109.47 0.000407014
	----------------- Step 1795000 ----- CPU = 4938.5538 (sec) ----------------
	-TotEng = -3339.4477 KinEng = 637.9465 Temp = 294.5199
	-PotEng = -3977.3942 E_bond = 0.3275 E_angle = 3.1501
	-E_dihed = 0.4900 E_impro = 0.0000 E_vdwl = 795.6093
	-E_coul = 14644.6989 E_long = -19421.6700 Press = 711.0009
	-Volume = 10942.9380
	+ 2 1.08997 4.3909e-07
	+ 4 0.944973 0
	+ 5 0.999972 5.26141e-06
	+ 6 109.47 0.000407298
	+---------------- Step 1795000 ----- CPU = 5920.4680 (sec) ----------------
	+TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529
	+PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459
	+E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063
	+E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343
	+Volume = 10657.4568
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 1.08993 2.98208e-06
	- 4 0.944936 0
	- 5 0.999933 6.4842e-06
	- 6 109.47 0.000596401
	----------------- Step 1800000 ----- CPU = 4952.8997 (sec) ----------------
	-TotEng = -3332.9701 KinEng = 660.8490 Temp = 305.0933
	-PotEng = -3993.8191 E_bond = 1.0064 E_angle = 1.1273
	-E_dihed = 0.2463 E_impro = 0.0000 E_vdwl = 740.0449
	-E_coul = 14684.9093 E_long = -19421.1534 Press = -390.5225
	-Volume = 11038.9901
	+ 2 1.08999 1.10978e-06
	+ 4 0.944994 0
	+ 5 0.999994 8.07335e-06
	+ 6 109.47 0.000813219
	+---------------- Step 1800000 ----- CPU = 5937.1838 (sec) ----------------
	+TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577
	+PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526
	+E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851
	+E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861
	+Volume = 10881.6869
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 1.08998 3.10331e-07
	- 4 0.944984 0
	- 5 0.999983 3.89643e-06
	- 6 109.47 0.000417924
	----------------- Step 1805000 ----- CPU = 4966.6849 (sec) ----------------
	-TotEng = -3338.9609 KinEng = 697.2322 Temp = 321.8903
	-PotEng = -4036.1930 E_bond = 0.2217 E_angle = 5.0925
	-E_dihed = 1.1477 E_impro = 0.0000 E_vdwl = 804.6467
	-E_coul = 14575.0315 E_long = -19422.3331 Press = 448.5528
	-Volume = 10833.0773
	+ 2 1.09001 4.13987e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.37943e-06
	+ 6 109.47 0.0004036
	+---------------- Step 1805000 ----- CPU = 5953.6377 (sec) ----------------
	+TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538
	+PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234
	+E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794
	+E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454
	+Volume = 11066.6003
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 1.09002 1.10178e-06
	- 4 0.94502 0
	- 5 1.00002 6.38562e-06
	- 6 109.47 0.000677187
	----------------- Step 1810000 ----- CPU = 4980.4186 (sec) ----------------
	-TotEng = -3352.9420 KinEng = 648.0859 Temp = 299.2010
	-PotEng = -4001.0280 E_bond = 0.9607 E_angle = 4.6365
	-E_dihed = 0.5792 E_impro = 0.0000 E_vdwl = 759.9815
	-E_coul = 14657.2892 E_long = -19424.4751 Press = -232.8920
	-Volume = 10956.3822
	+ 2 1.08999 9.11034e-07
	+ 4 0.94499 0
	+ 5 0.99999 4.10517e-06
	+ 6 109.47 0.000430999
	+---------------- Step 1810000 ----- CPU = 5970.5710 (sec) ----------------
	+TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583
	+PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665
	+E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514
	+E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543
	+Volume = 11157.4241
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 1.09002 5.52064e-07
	- 4 0.945022 0
	- 5 1.00002 3.80324e-06
	- 6 109.47 0.000402585
	----------------- Step 1815000 ----- CPU = 4994.0047 (sec) ----------------
	-TotEng = -3362.5157 KinEng = 627.4097 Temp = 289.6555
	-PotEng = -3989.9255 E_bond = 2.0915 E_angle = 4.5698
	-E_dihed = 0.0949 E_impro = 0.0000 E_vdwl = 753.5502
	-E_coul = 14672.3246 E_long = -19422.5564 Press = -923.9589
	-Volume = 11281.8652
	+ 2 1.08991 9.7506e-07
	+ 4 0.944919 0
	+ 5 0.999915 4.12247e-06
	+ 6 109.47 0.000369308
	+---------------- Step 1815000 ----- CPU = 5987.2883 (sec) ----------------
	+TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813
	+PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315
	+E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289
	+E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911
	+Volume = 10847.6467
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 1.08999 8.96597e-07
	- 4 0.944993 0
	- 5 0.999992 5.05561e-06
	- 6 109.47 0.000468393
	----------------- Step 1820000 ----- CPU = 5007.4034 (sec) ----------------
	-TotEng = -3349.6202 KinEng = 638.7868 Temp = 294.9079
	-PotEng = -3988.4070 E_bond = 0.4631 E_angle = 6.2081
	-E_dihed = 0.6769 E_impro = 0.0000 E_vdwl = 772.7363
	-E_coul = 14658.3520 E_long = -19426.8434 Press = 88.7150
	-Volume = 10829.3780
	+ 2 1.08986 1.27823e-06
	+ 4 0.94488 0
	+ 5 0.999874 5.96343e-06
	+ 6 109.47 0.000482001
	+---------------- Step 1820000 ----- CPU = 6004.2558 (sec) ----------------
	+TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053
	+PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541
	+E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203
	+E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638
	+Volume = 10917.6258
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 1.08997 5.34059e-07
	- 4 0.944972 0
	- 5 0.999972 5.76131e-06
	- 6 109.47 0.000498426
	----------------- Step 1825000 ----- CPU = 5021.5515 (sec) ----------------
	-TotEng = -3376.2193 KinEng = 636.5310 Temp = 293.8665
	-PotEng = -4012.7503 E_bond = 0.0560 E_angle = 4.8036
	-E_dihed = 3.0690 E_impro = 0.0000 E_vdwl = 791.5184
	-E_coul = 14610.9242 E_long = -19423.1214 Press = 184.5119
	-Volume = 10966.7497
	+ 2 1.09003 1.01367e-06
	+ 4 0.945027 0
	+ 5 1.00003 7.29969e-06
	+ 6 109.47 0.000509151
	+---------------- Step 1825000 ----- CPU = 6021.0924 (sec) ----------------
	+TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948
	+PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405
	+E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466
	+E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980
	+Volume = 10812.1843
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 1.08993 5.70478e-06
	- 4 0.944943 0
	- 5 0.999938 7.15783e-06
	- 6 109.47 0.00058598
	----------------- Step 1830000 ----- CPU = 5036.0259 (sec) ----------------
	-TotEng = -3320.6317 KinEng = 662.3484 Temp = 305.7855
	-PotEng = -3982.9801 E_bond = 0.9874 E_angle = 3.7553
	-E_dihed = 0.8931 E_impro = 0.0000 E_vdwl = 802.1338
	-E_coul = 14631.9278 E_long = -19422.6776 Press = 951.1255
	-Volume = 11053.8589
	+ 2 1.08999 1.05375e-06
	+ 4 0.944989 0
	+ 5 0.99999 6.47387e-06
	+ 6 109.47 0.000508737
	+---------------- Step 1830000 ----- CPU = 6037.5767 (sec) ----------------
	+TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165
	+PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864
	+E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878
	+E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553
	+Volume = 11233.2540
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 1.08993 2.30438e-06
	- 4 0.944942 0
	- 5 0.999939 1.05839e-05
	- 6 109.47 0.000837426
	----------------- Step 1835000 ----- CPU = 5050.1258 (sec) ----------------
	-TotEng = -3341.6892 KinEng = 658.5508 Temp = 304.0323
	-PotEng = -4000.2400 E_bond = 0.2857 E_angle = 7.5793
	-E_dihed = 0.7974 E_impro = 0.0000 E_vdwl = 822.7000
	-E_coul = 14591.1004 E_long = -19422.7028 Press = 1225.8156
	-Volume = 10731.1644
	+ 2 1.09005 4.14968e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.27391e-05
	+ 6 109.47 0.000759367
	+---------------- Step 1835000 ----- CPU = 6053.8766 (sec) ----------------
	+TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356
	+PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717
	+E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949
	+E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644
	+Volume = 10921.4874
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 1.09 3.96389e-06
	- 4 0.945001 0
	- 5 1 7.65897e-06
	- 6 109.47 0.000732716
	----------------- Step 1840000 ----- CPU = 5063.8271 (sec) ----------------
	-TotEng = -3285.9300 KinEng = 680.4256 Temp = 314.1312
	-PotEng = -3966.3556 E_bond = 0.1598 E_angle = 7.4838
	-E_dihed = 0.4599 E_impro = 0.0000 E_vdwl = 739.5167
	-E_coul = 14706.7392 E_long = -19420.7149 Press = -446.3222
	-Volume = 11021.9521
	+ 2 1.08991 4.23329e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.73263e-05
	+ 6 109.47 0.00136795
	+---------------- Step 1840000 ----- CPU = 6069.9356 (sec) ----------------
	+TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552
	+PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886
	+E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361
	+E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242
	+Volume = 11124.9156
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 1.08992 1.02723e-06
	- 4 0.944928 0
	- 5 0.999925 5.03168e-06
	- 6 109.47 0.000495268
	----------------- Step 1845000 ----- CPU = 5077.5549 (sec) ----------------
	-TotEng = -3388.7881 KinEng = 641.9259 Temp = 296.3571
	-PotEng = -4030.7140 E_bond = 0.6237 E_angle = 4.5380
	-E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 781.4400
	-E_coul = 14608.4198 E_long = -19425.8860 Press = -78.1860
	-Volume = 11007.9806
	+ 2 1.08996 2.48701e-06
	+ 4 0.944962 0
	+ 5 0.999961 1.01657e-05
	+ 6 109.47 0.000910341
	+---------------- Step 1845000 ----- CPU = 6086.2888 (sec) ----------------
	+TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326
	+PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574
	+E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198
	+E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221
	+Volume = 10954.1768
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 1.09007 4.884e-06
	- 4 0.945056 0
	- 5 1.00006 1.38875e-05
	- 6 109.47 0.00118625
	----------------- Step 1850000 ----- CPU = 5091.0770 (sec) ----------------
	-TotEng = -3307.1207 KinEng = 677.0276 Temp = 312.5625
	-PotEng = -3984.1483 E_bond = 0.0025 E_angle = 5.8550
	-E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 698.5980
	-E_coul = 14735.1586 E_long = -19424.7165 Press = -1290.5841
	-Volume = 10990.1444
	+ 2 1.08996 2.42457e-06
	+ 4 0.944967 0
	+ 5 0.999965 8.34447e-06
	+ 6 109.47 0.000690861
	+---------------- Step 1850000 ----- CPU = 6102.7913 (sec) ----------------
	+TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113
	+PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548
	+E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175
	+E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742
	+Volume = 10846.6688
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 1.09002 7.36901e-07
	- 4 0.945014 0
	- 5 1.00002 5.26151e-06
	- 6 109.47 0.000410822
	----------------- Step 1855000 ----- CPU = 5104.5769 (sec) ----------------
	-TotEng = -3327.3049 KinEng = 610.1614 Temp = 281.6924
	-PotEng = -3937.4663 E_bond = 0.8799 E_angle = 5.9500
	-E_dihed = 1.2356 E_impro = 0.0000 E_vdwl = 690.7662
	-E_coul = 14788.9480 E_long = -19425.2460 Press = -1370.0468
	-Volume = 11284.9312
	+ 2 1.08998 2.08669e-06
	+ 4 0.944981 0
	+ 5 0.99998 8.32655e-06
	+ 6 109.47 0.000623304
	+---------------- Step 1855000 ----- CPU = 6119.6503 (sec) ----------------
	+TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269
	+PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354
	+E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489
	+E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632
	+Volume = 11036.7306
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 1.09005 2.18777e-07
	- 4 0.945043 0
	- 5 1.00005 4.01706e-06
	- 6 109.47 0.000378364
	----------------- Step 1860000 ----- CPU = 5118.2606 (sec) ----------------
	-TotEng = -3289.4396 KinEng = 669.1160 Temp = 308.9100
	-PotEng = -3958.5556 E_bond = 0.5322 E_angle = 3.5558
	-E_dihed = 1.4057 E_impro = 0.0000 E_vdwl = 731.9649
	-E_coul = 14726.7685 E_long = -19422.7828 Press = -418.0287
	-Volume = 11023.4367
	+ 2 1.09004 1.58933e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.02242e-06
	+ 6 109.47 0.000661737
	+---------------- Step 1860000 ----- CPU = 6136.4990 (sec) ----------------
	+TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161
	+PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571
	+E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011
	+E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201
	+Volume = 10904.3854
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 1.09004 2.13907e-06
	- 4 0.945033 0
	- 5 1.00003 1.07812e-05
	- 6 109.47 0.000965064
	----------------- Step 1865000 ----- CPU = 5131.6190 (sec) ----------------
	-TotEng = -3378.5909 KinEng = 660.4340 Temp = 304.9017
	-PotEng = -4039.0249 E_bond = 2.1928 E_angle = 6.9435
	-E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 740.8126
	-E_coul = 14634.4531 E_long = -19423.5915 Press = -515.6780
	-Volume = 10852.5147
	+ 2 1.08999 1.42924e-06
	+ 4 0.944994 0
	+ 5 0.999995 4.75534e-06
	+ 6 109.47 0.000445128
	+---------------- Step 1865000 ----- CPU = 6153.2434 (sec) ----------------
	+TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241
	+PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137
	+E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393
	+E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926
	+Volume = 10732.5845
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 1.0901 2.09599e-06
	- 4 0.945091 0
	- 5 1.00009 7.00528e-06
	- 6 109.47 0.000563574
	----------------- Step 1870000 ----- CPU = 5145.3294 (sec) ----------------
	-TotEng = -3294.0767 KinEng = 660.8521 Temp = 305.0948
	-PotEng = -3954.9288 E_bond = 0.2115 E_angle = 2.7224
	-E_dihed = 0.8714 E_impro = 0.0000 E_vdwl = 707.8533
	-E_coul = 14755.8541 E_long = -19422.4415 Press = -1121.9761
	-Volume = 11234.0764
	+ 2 1.09007 1.77836e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.33082e-06
	+ 6 109.47 0.000602247
	+---------------- Step 1870000 ----- CPU = 6169.6787 (sec) ----------------
	+TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467
	+PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505
	+E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625
	+E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871
	+Volume = 10947.1695
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 1.0899 8.92928e-08
	- 4 0.94491 0
	- 5 0.999906 3.94563e-06
	- 6 109.47 0.000385046
	----------------- Step 1875000 ----- CPU = 5158.8140 (sec) ----------------
	-TotEng = -3362.0302 KinEng = 666.3050 Temp = 307.6122
	-PotEng = -4028.3352 E_bond = 0.1099 E_angle = 5.3746
	-E_dihed = 0.0826 E_impro = 0.0000 E_vdwl = 776.1057
	-E_coul = 14611.3116 E_long = -19421.3196 Press = -44.9902
	-Volume = 10915.4809
	+ 2 1.08992 5.12634e-07
	+ 4 0.944933 0
	+ 5 0.99993 4.14764e-06
	+ 6 109.47 0.000363176
	+---------------- Step 1875000 ----- CPU = 6186.1790 (sec) ----------------
	+TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483
	+PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504
	+E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328
	+E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897
	+Volume = 11076.2156
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 1.08993 1.2841e-06
	- 4 0.94494 0
	- 5 0.999937 6.81643e-06
	- 6 109.47 0.000607359
	----------------- Step 1880000 ----- CPU = 5171.8740 (sec) ----------------
	-TotEng = -3348.8034 KinEng = 651.5605 Temp = 300.8051
	-PotEng = -4000.3639 E_bond = 2.0243 E_angle = 3.4790
	-E_dihed = 0.6586 E_impro = 0.0000 E_vdwl = 722.1367
	-E_coul = 14697.2024 E_long = -19425.8650 Press = -1211.5954
	-Volume = 11297.3947
	+ 2 1.08986 4.19538e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.75864e-06
	+ 6 109.47 0.000545248
	+---------------- Step 1880000 ----- CPU = 6201.8256 (sec) ----------------
	+TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329
	+PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129
	+E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671
	+E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720
	+Volume = 11029.0598
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 1.09001 1.24497e-06
	- 4 0.945012 0
	- 5 1.00001 6.03664e-06
	- 6 109.47 0.000553929
	----------------- Step 1885000 ----- CPU = 5184.9216 (sec) ----------------
	-TotEng = -3422.8706 KinEng = 621.6503 Temp = 286.9965
	-PotEng = -4044.5209 E_bond = 1.2914 E_angle = 2.5118
	-E_dihed = 0.4490 E_impro = 0.0000 E_vdwl = 808.9533
	-E_coul = 14563.5577 E_long = -19421.2841 Press = 412.7113
	-Volume = 10933.7155
	+ 2 1.09011 3.55543e-08
	+ 4 0.945092 0
	+ 5 1.0001 3.42239e-06
	+ 6 109.47 0.000346806
	+---------------- Step 1885000 ----- CPU = 6217.9910 (sec) ----------------
	+TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250
	+PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711
	+E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544
	+Volume = 10894.8150
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 1.08991 1.47411e-06
	- 4 0.944925 0
	- 5 0.999922 6.77883e-06
	- 6 109.47 0.000529634
	----------------- Step 1890000 ----- CPU = 5198.0732 (sec) ----------------
	-TotEng = -3273.6897 KinEng = 645.3997 Temp = 297.9609
	-PotEng = -3919.0894 E_bond = 0.2365 E_angle = 3.2350
	-E_dihed = 0.2700 E_impro = 0.0000 E_vdwl = 779.1071
	-E_coul = 14719.3276 E_long = -19421.2656 Press = 161.9580
	-Volume = 11408.8283
	+ 2 1.09 2.95717e-07
	+ 4 0.945002 0
	+ 5 1 4.66319e-06
	+ 6 109.47 0.000412476
	+---------------- Step 1890000 ----- CPU = 6233.4165 (sec) ----------------
	+TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285
	+PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030
	+E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924
	+E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049
	+Volume = 11061.6548
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 1.08998 2.80525e-06
	- 4 0.944984 0
	- 5 0.999985 6.35256e-06
	- 6 109.47 0.000628314
	----------------- Step 1895000 ----- CPU = 5210.9574 (sec) ----------------
	-TotEng = -3409.7227 KinEng = 603.8376 Temp = 278.7729
	-PotEng = -4013.5603 E_bond = 0.9953 E_angle = 2.1969
	-E_dihed = 0.9990 E_impro = 0.0000 E_vdwl = 781.9305
	-E_coul = 14627.5933 E_long = -19427.2753 Press = -148.1871
	-Volume = 11003.8655
	+ 2 1.08995 8.0852e-07
	+ 4 0.94496 0
	+ 5 0.999958 6.48099e-06
	+ 6 109.47 0.000541785
	+---------------- Step 1895000 ----- CPU = 6248.8725 (sec) ----------------
	+TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598
	+PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757
	+E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061
	+E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810
	+Volume = 10834.7001
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 1.08996 6.2215e-07
	- 4 0.944964 0
	- 5 0.999963 4.56047e-06
	- 6 109.47 0.000492872
	----------------- Step 1900000 ----- CPU = 5223.5645 (sec) ----------------
	-TotEng = -3304.7092 KinEng = 662.0358 Temp = 305.6412
	-PotEng = -3966.7449 E_bond = 0.1910 E_angle = 2.9564
	-E_dihed = 0.5640 E_impro = 0.0000 E_vdwl = 721.6377
	-E_coul = 14731.5873 E_long = -19423.6814 Press = -776.7063
	-Volume = 11034.0912
	+ 2 1.09008 2.05204e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.57725e-06
	+ 6 109.47 0.000946941
	+---------------- Step 1900000 ----- CPU = 6264.0268 (sec) ----------------
	+TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429
	+PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514
	+E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001
	+E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644
	+Volume = 10945.8378
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 1.0901 9.46898e-07
	- 4 0.945085 0
	- 5 1.00009 4.2982e-06
	- 6 109.47 0.000379604
	----------------- Step 1905000 ----- CPU = 5237.6260 (sec) ----------------
	-TotEng = -3366.0122 KinEng = 639.7229 Temp = 295.3400
	-PotEng = -4005.7351 E_bond = 2.2205 E_angle = 3.3626
	-E_dihed = 0.5879 E_impro = 0.0000 E_vdwl = 775.9478
	-E_coul = 14633.6955 E_long = -19421.5494 Press = 119.1311
	-Volume = 11072.9100
	+ 2 1.09004 9.4131e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.21267e-06
	+ 6 109.47 0.00045403
	+---------------- Step 1905000 ----- CPU = 6280.3524 (sec) ----------------
	+TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451
	+PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813
	+E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842
	+E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364
	+Volume = 10835.2641
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 1.09002 5.95886e-07
	- 4 0.945015 0
	- 5 1.00002 4.00846e-06
	- 6 109.47 0.000443833
	----------------- Step 1910000 ----- CPU = 5251.4286 (sec) ----------------
	-TotEng = -3319.9370 KinEng = 645.5841 Temp = 298.0460
	-PotEng = -3965.5212 E_bond = 1.4409 E_angle = 4.6373
	-E_dihed = 1.3808 E_impro = 0.0000 E_vdwl = 813.8752
	-E_coul = 14634.7342 E_long = -19421.5896 Press = 554.9007
	-Volume = 11168.4796
	+ 2 1.09005 1.00007e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.58951e-06
	+ 6 109.47 0.00053268
	+---------------- Step 1910000 ----- CPU = 6296.6717 (sec) ----------------
	+TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355
	+PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232
	+E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780
	+E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274
	+Volume = 11103.6002
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 1.09006 4.82187e-06
	- 4 0.945056 0
	- 5 1.00006 9.05176e-06
	- 6 109.47 0.0007569
	----------------- Step 1915000 ----- CPU = 5265.5684 (sec) ----------------
	-TotEng = -3290.0137 KinEng = 671.0427 Temp = 309.7994
	-PotEng = -3961.0564 E_bond = 0.0919 E_angle = 6.2332
	-E_dihed = 0.1689 E_impro = 0.0000 E_vdwl = 770.6510
	-E_coul = 14684.3328 E_long = -19422.5343 Press = 208.2657
	-Volume = 10990.7730
	+ 2 1.08986 8.94922e-07
	+ 4 0.944878 0
	+ 5 0.999873 4.67114e-06
	+ 6 109.47 0.000420519
	+---------------- Step 1915000 ----- CPU = 6313.1060 (sec) ----------------
	+TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451
	+PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104
	+E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530
	+E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988
	+Volume = 10855.7052
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 1.09009 4.96494e-07
	- 4 0.945079 0
	- 5 1.00009 5.78421e-06
	- 6 109.47 0.000530957
	----------------- Step 1920000 ----- CPU = 5279.7946 (sec) ----------------
	-TotEng = -3418.7956 KinEng = 618.2946 Temp = 285.4473
	-PotEng = -4037.0901 E_bond = 0.7236 E_angle = 1.9577
	-E_dihed = 0.7899 E_impro = 0.0000 E_vdwl = 688.3170
	-E_coul = 14695.2039 E_long = -19424.0822 Press = -1646.6395
	-Volume = 10934.9676
	+ 2 1.09002 2.36816e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.87474e-06
	+ 6 109.47 0.000830717
	+---------------- Step 1920000 ----- CPU = 6329.7178 (sec) ----------------
	+TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874
	+PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923
	+E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439
	+E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406
	+Volume = 11083.0536
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 1.08991 4.49104e-07
	- 4 0.944925 0
	- 5 0.999921 3.58044e-06
	- 6 109.47 0.000358898
	----------------- Step 1925000 ----- CPU = 5293.9197 (sec) ----------------
	-TotEng = -3383.6803 KinEng = 637.1948 Temp = 294.1729
	-PotEng = -4020.8751 E_bond = 0.2759 E_angle = 4.3706
	-E_dihed = 1.9298 E_impro = 0.0000 E_vdwl = 731.1651
	-E_coul = 14666.4646 E_long = -19425.0812 Press = -1146.1448
	-Volume = 11017.0393
	+ 2 1.08996 2.84609e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.5484e-05
	+ 6 109.47 0.00168325
	+---------------- Step 1925000 ----- CPU = 6346.6501 (sec) ----------------
	+TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377
	+PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951
	+E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005
	+E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898
	+Volume = 11027.1794
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 1.09008 1.71112e-06
	- 4 0.945067 0
	- 5 1.00007 6.67831e-06
	- 6 109.47 0.00057928
	----------------- Step 1930000 ----- CPU = 5307.5164 (sec) ----------------
	-TotEng = -3369.5422 KinEng = 614.9089 Temp = 283.8842
	-PotEng = -3984.4511 E_bond = 0.2973 E_angle = 4.5542
	-E_dihed = 0.4362 E_impro = 0.0000 E_vdwl = 767.5895
	-E_coul = 14664.0924 E_long = -19421.4207 Press = -18.8793
	-Volume = 10871.2730
	+ 2 1.09 1.93513e-07
	+ 4 0.944996 0
	+ 5 0.999997 4.737e-06
	+ 6 109.47 0.000332225
	+---------------- Step 1930000 ----- CPU = 6363.3032 (sec) ----------------
	+TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532
	+PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818
	+E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103
	+E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229
	+Volume = 10983.5402
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 1.09 2.3853e-06
	- 4 0.945004 0
	- 5 1 8.06511e-06
	- 6 109.47 0.000672762
	----------------- Step 1935000 ----- CPU = 5322.1720 (sec) ----------------
	-TotEng = -3381.6029 KinEng = 616.3193 Temp = 284.5354
	-PotEng = -3997.9222 E_bond = 0.5289 E_angle = 6.7393
	-E_dihed = 0.7146 E_impro = 0.0000 E_vdwl = 728.9273
	-E_coul = 14687.6547 E_long = -19422.4871 Press = -424.9622
	-Volume = 10756.6054
	+ 2 1.08996 5.27161e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.62967e-06
	+ 6 109.47 0.000447952
	+---------------- Step 1935000 ----- CPU = 6380.1047 (sec) ----------------
	+TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902
	+PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441
	+E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168
	+E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633
	+Volume = 11188.0503
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 1.08995 4.35783e-07
	- 4 0.944958 0
	- 5 0.999957 4.97426e-06
	- 6 109.47 0.000411965
	----------------- Step 1940000 ----- CPU = 5336.3623 (sec) ----------------
	-TotEng = -3406.4791 KinEng = 645.3686 Temp = 297.9465
	-PotEng = -4051.8477 E_bond = 0.6551 E_angle = 4.2076
	-E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 772.6187
	-E_coul = 14593.7602 E_long = -19424.1954 Press = -508.3684
	-Volume = 10996.3149
	+ 2 1.08997 2.01781e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.27798e-06
	+ 6 109.47 0.00058318
	+---------------- Step 1940000 ----- CPU = 6396.7932 (sec) ----------------
	+TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199
	+PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828
	+E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836
	+E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946
	+Volume = 11077.8809
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 1.08987 1.48054e-07
	- 4 0.944883 0
	- 5 0.999877 4.0558e-06
	- 6 109.47 0.000378973
	----------------- Step 1945000 ----- CPU = 5351.3914 (sec) ----------------
	-TotEng = -3316.7861 KinEng = 639.7143 Temp = 295.3361
	-PotEng = -3956.5004 E_bond = 1.3423 E_angle = 5.3290
	-E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 866.1480
	-E_coul = 14595.0222 E_long = -19424.6989 Press = 2194.1924
	-Volume = 11016.7259
	+ 2 1.09002 1.4701e-06
	+ 4 0.945013 0
	+ 5 1.00001 8.886e-06
	+ 6 109.47 0.00111802
	+---------------- Step 1945000 ----- CPU = 6413.7938 (sec) ----------------
	+TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080
	+PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935
	+E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256
	+E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140
	+Volume = 10814.9971
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 1.09011 8.28978e-07
	- 4 0.945092 0
	- 5 1.0001 5.55173e-06
	- 6 109.47 0.000581956
	----------------- Step 1950000 ----- CPU = 5365.8372 (sec) ----------------
	-TotEng = -3311.0177 KinEng = 664.3533 Temp = 306.7111
	-PotEng = -3975.3709 E_bond = 0.1540 E_angle = 3.1630
	-E_dihed = 0.2002 E_impro = 0.0000 E_vdwl = 737.9107
	-E_coul = 14706.9018 E_long = -19423.7006 Press = -752.5286
	-Volume = 11173.0250
	+ 2 1.09014 7.30325e-07
	+ 4 0.945123 0
	+ 5 1.00013 6.33701e-06
	+ 6 109.47 0.000612406
	+---------------- Step 1950000 ----- CPU = 6430.9659 (sec) ----------------
	+TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966
	+PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016
	+E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387
	+E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013
	+Volume = 10968.6569
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 1.08992 5.27888e-07
	- 4 0.944928 0
	- 5 0.999925 7.43309e-06
	- 6 109.47 0.000612615
	----------------- Step 1955000 ----- CPU = 5379.9220 (sec) ----------------
	-TotEng = -3364.3053 KinEng = 645.8462 Temp = 298.1670
	-PotEng = -4010.1515 E_bond = 0.3351 E_angle = 4.9303
	-E_dihed = 0.0724 E_impro = 0.0000 E_vdwl = 745.1266
	-E_coul = 14661.8221 E_long = -19422.4381 Press = -279.5236
	-Volume = 10790.4092
	+ 2 1.08998 1.48468e-07
	+ 4 0.94498 0
	+ 5 0.99998 3.73217e-06
	+ 6 109.47 0.000480051
	+---------------- Step 1955000 ----- CPU = 6448.3114 (sec) ----------------
	+TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736
	+PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744
	+E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326
	+E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869
	+Volume = 10789.0521
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 1.08999 1.7477e-06
	- 4 0.944987 0
	- 5 0.999988 7.61527e-06
	- 6 109.47 0.0009979
	----------------- Step 1960000 ----- CPU = 5393.3030 (sec) ----------------
	-TotEng = -3414.2004 KinEng = 637.5720 Temp = 294.3471
	-PotEng = -4051.7724 E_bond = 0.2195 E_angle = 4.4358
	-E_dihed = 0.5830 E_impro = 0.0000 E_vdwl = 793.8413
	-E_coul = 14572.9382 E_long = -19423.7901 Press = 200.3234
	-Volume = 10849.2982
	+ 2 1.0901 4.99726e-07
	+ 4 0.945085 0
	+ 5 1.00009 5.57919e-06
	+ 6 109.47 0.000495648
	+---------------- Step 1960000 ----- CPU = 6465.8916 (sec) ----------------
	+TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195
	+PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560
	+E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190
	+E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056
	+Volume = 10701.8092
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 1.09003 9.39883e-07
	- 4 0.945026 0
	- 5 1.00003 4.89132e-06
	- 6 109.47 0.000428207
	----------------- Step 1965000 ----- CPU = 5406.8058 (sec) ----------------
	-TotEng = -3334.4190 KinEng = 664.2273 Temp = 306.6530
	-PotEng = -3998.6463 E_bond = 0.9156 E_angle = 4.4304
	-E_dihed = 0.8246 E_impro = 0.0000 E_vdwl = 702.9812
	-E_coul = 14714.9457 E_long = -19422.7437 Press = -1453.4084
	-Volume = 11079.5111
	+ 2 1.08997 3.07324e-06
	+ 4 0.944976 0
	+ 5 0.999978 1.3546e-05
	+ 6 109.47 0.00129362
	+---------------- Step 1965000 ----- CPU = 6483.1345 (sec) ----------------
	+TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939
	+PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826
	+E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056
	+E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787
	+Volume = 10741.5262
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 1.09007 2.15523e-06
	- 4 0.94506 0
	- 5 1.00006 5.97542e-06
	- 6 109.47 0.000582416
	----------------- Step 1970000 ----- CPU = 5420.4590 (sec) ----------------
	-TotEng = -3325.0856 KinEng = 654.7613 Temp = 302.2828
	-PotEng = -3979.8469 E_bond = 0.3717 E_angle = 3.0179
	-E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 793.4037
	-E_coul = 14645.5591 E_long = -19423.5167 Press = 348.6165
	-Volume = 11076.7576
	+ 2 1.08989 2.30901e-07
	+ 4 0.944902 0
	+ 5 0.999897 3.26377e-06
	+ 6 109.47 0.00036734
	+---------------- Step 1970000 ----- CPU = 6499.5811 (sec) ----------------
	+TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364
	+PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043
	+E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551
	+E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354
	+Volume = 10869.4128
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 1.09 1.49601e-06
	- 4 0.945 9.99201e-16
	- 5 1 9.20185e-06
	- 6 109.47 0.000610378
	----------------- Step 1975000 ----- CPU = 5434.4467 (sec) ----------------
	-TotEng = -3348.7470 KinEng = 651.1684 Temp = 300.6241
	-PotEng = -3999.9153 E_bond = 0.0190 E_angle = 4.6347
	-E_dihed = 0.5396 E_impro = 0.0000 E_vdwl = 764.7474
	-E_coul = 14653.3460 E_long = -19423.2021 Press = -95.0085
	-Volume = 10882.3149
	+ 2 1.0899 1.46704e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.98048e-06
	+ 6 109.47 0.000416649
	+---------------- Step 1975000 ----- CPU = 6516.0451 (sec) ----------------
	+TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310
	+PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168
	+E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442
	+E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129
	+Volume = 10732.9053
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 1.08985 2.92251e-07
	- 4 0.944871 0
	- 5 0.999865 3.48439e-06
	- 6 109.47 0.000396597
	----------------- Step 1980000 ----- CPU = 5448.1920 (sec) ----------------
	-TotEng = -3376.1570 KinEng = 639.6217 Temp = 295.2933
	-PotEng = -4015.7787 E_bond = 0.5938 E_angle = 5.6319
	-E_dihed = 0.3447 E_impro = 0.0000 E_vdwl = 715.2088
	-E_coul = 14685.7745 E_long = -19423.3323 Press = -1070.5136
	-Volume = 10931.2608
	+ 2 1.0899 1.6323e-06
	+ 4 0.944913 0
	+ 5 0.999909 1.17229e-05
	+ 6 109.47 0.000787998
	+---------------- Step 1980000 ----- CPU = 6532.6919 (sec) ----------------
	+TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902
	+PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093
	+E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222
	+Volume = 11064.7050
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 1.0899 2.37479e-06
	- 4 0.94491 0
	- 5 0.999906 1.48894e-05
	- 6 109.47 0.000774062
	----------------- Step 1985000 ----- CPU = 5461.8690 (sec) ----------------
	-TotEng = -3351.2756 KinEng = 638.1638 Temp = 294.6203
	-PotEng = -3989.4394 E_bond = 0.5502 E_angle = 4.7494
	-E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 747.4945
	-E_coul = 14679.5073 E_long = -19422.2609 Press = -285.1545
	-Volume = 11137.2142
	+ 2 1.08988 1.93539e-06
	+ 4 0.944893 0
	+ 5 0.999887 6.01261e-06
	+ 6 109.47 0.000631023
	+---------------- Step 1985000 ----- CPU = 6549.2017 (sec) ----------------
	+TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499
	+PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634
	+E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117
	+E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553
	+Volume = 11046.6706
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 1.09 2.56646e-06
	- 4 0.944998 0
	- 5 0.999999 1.20602e-05
	- 6 109.47 0.0012755
	----------------- Step 1990000 ----- CPU = 5475.6845 (sec) ----------------
	-TotEng = -3370.9439 KinEng = 637.7400 Temp = 294.4246
	-PotEng = -4008.6839 E_bond = 0.1603 E_angle = 6.0094
	-E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 806.3728
	-E_coul = 14602.7456 E_long = -19424.5544 Press = 1022.2951
	-Volume = 10712.8204
	+ 2 1.09002 1.09982e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.45731e-06
	+ 6 109.47 0.000349509
	+---------------- Step 1990000 ----- CPU = 6565.9362 (sec) ----------------
	+TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052
	+PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410
	+E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787
	+E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108
	+Volume = 10945.8784
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 1.08999 1.14449e-06
	- 4 0.944987 0
	- 5 0.999987 3.97903e-06
	- 6 109.47 0.000377552
	----------------- Step 1995000 ----- CPU = 5489.2585 (sec) ----------------
	-TotEng = -3288.7209 KinEng = 655.2964 Temp = 302.5298
	-PotEng = -3944.0173 E_bond = 1.5094 E_angle = 4.1012
	-E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 775.9357
	-E_coul = 14697.4603 E_long = -19424.3253 Press = 36.7501
	-Volume = 11079.9784
	+ 2 1.08979 2.83458e-07
	+ 4 0.944817 0
	+ 5 0.999807 4.15407e-06
	+ 6 109.47 0.000372194
	+---------------- Step 1995000 ----- CPU = 6582.7736 (sec) ----------------
	+TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645
	+PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810
	+E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163
	+E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814
	+Volume = 10936.5990
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 1.09005 2.76906e-06
	- 4 0.945048 0
	- 5 1.00005 7.68825e-06
	- 6 109.47 0.000608122
	----------------- Step 2000000 ----- CPU = 5503.0832 (sec) ----------------
	-TotEng = -3354.9202 KinEng = 631.7389 Temp = 291.6541
	-PotEng = -3986.6590 E_bond = 2.6670 E_angle = 3.9323
	-E_dihed = 0.8876 E_impro = 0.0000 E_vdwl = 749.3548
	-E_coul = 14682.6009 E_long = -19426.1016 Press = -575.0228
	-Volume = 11049.2782
	+ 2 1.0899 1.61811e-06
	+ 4 0.944917 0
	+ 5 0.999913 8.89618e-06
	+ 6 109.47 0.000664296
	+---------------- Step 2000000 ----- CPU = 6599.2434 (sec) ----------------
	+TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412
	+PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823
	+E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972
	+E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377
	+Volume = 11375.2720
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 1.08998 1.2981e-06
	- 4 0.944981 0
	- 5 0.99998 4.46301e-06
	- 6 109.47 0.00043017
	----------------- Step 2005000 ----- CPU = 5515.9945 (sec) ----------------
	-TotEng = -3372.9921 KinEng = 615.3947 Temp = 284.1085
	-PotEng = -3988.3869 E_bond = 3.2270 E_angle = 3.5460
	-E_dihed = 0.7792 E_impro = 0.0000 E_vdwl = 799.8277
	-E_coul = 14626.6776 E_long = -19422.4443 Press = 766.4347
	-Volume = 10636.0998
	+ 2 1.08992 9.13089e-07
	+ 4 0.944932 0
	+ 5 0.999929 1.08304e-05
	+ 6 109.47 0.000740484
	+---------------- Step 2005000 ----- CPU = 6614.7189 (sec) ----------------
	+TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416
	+PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850
	+E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925
	+E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278
	+Volume = 11065.9162
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 1.09006 2.61777e-06
	- 4 0.945048 0
	- 5 1.00005 1.26054e-05
	- 6 109.47 0.00104851
	----------------- Step 2010000 ----- CPU = 5528.7692 (sec) ----------------
	-TotEng = -3326.8503 KinEng = 651.4800 Temp = 300.7680
	-PotEng = -3978.3304 E_bond = 0.6875 E_angle = 5.2140
	-E_dihed = 1.4729 E_impro = 0.0000 E_vdwl = 749.4717
	-E_coul = 14687.5454 E_long = -19422.7219 Press = 60.0203
	-Volume = 10896.5367
	+ 2 1.08993 5.86183e-08
	+ 4 0.944939 0
	+ 5 0.999937 4.48647e-06
	+ 6 109.47 0.000360749
	+---------------- Step 2010000 ----- CPU = 6630.4206 (sec) ----------------
	+TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811
	+PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042
	+E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497
	+E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850
	+Volume = 11125.7271
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 1.09007 2.11356e-06
	- 4 0.945076 0
	- 5 1.00007 1.41111e-05
	- 6 109.47 0.00140168
	----------------- Step 2015000 ----- CPU = 5541.3017 (sec) ----------------
	-TotEng = -3376.7700 KinEng = 659.2605 Temp = 304.3600
	-PotEng = -4036.0305 E_bond = 0.1233 E_angle = 3.2693
	-E_dihed = 2.7743 E_impro = 0.0000 E_vdwl = 820.6646
	-E_coul = 14560.9725 E_long = -19423.8345 Press = 707.3571
	-Volume = 11010.0070
	+ 2 1.08992 7.27297e-07
	+ 4 0.94493 0
	+ 5 0.999927 5.95361e-06
	+ 6 109.47 0.000533561
	+---------------- Step 2015000 ----- CPU = 6645.8649 (sec) ----------------
	+TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253
	+PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724
	+E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374
	+E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476
	+Volume = 11038.2912
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 1.09004 8.34328e-07
	- 4 0.945037 0
	- 5 1.00004 5.58528e-06
	- 6 109.47 0.000429459
	----------------- Step 2020000 ----- CPU = 5553.9770 (sec) ----------------
	-TotEng = -3351.4129 KinEng = 656.1656 Temp = 302.9311
	-PotEng = -4007.5785 E_bond = 0.5292 E_angle = 6.1217
	-E_dihed = 0.5224 E_impro = 0.0000 E_vdwl = 788.9119
	-E_coul = 14619.8915 E_long = -19423.5552 Press = 110.5952
	-Volume = 11032.4568
	+ 2 1.09004 6.41371e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.65963e-05
	+ 6 109.47 0.00164011
	+---------------- Step 2020000 ----- CPU = 6661.2298 (sec) ----------------
	+TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175
	+PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201
	+E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454
	+E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597
	+Volume = 10894.4237
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 1.08995 5.44055e-07
	- 4 0.944954 0
	- 5 0.999951 5.20462e-06
	- 6 109.47 0.000395278
	----------------- Step 2025000 ----- CPU = 5567.2261 (sec) ----------------
	-TotEng = -3299.5022 KinEng = 671.2466 Temp = 309.8936
	-PotEng = -3970.7488 E_bond = 0.4104 E_angle = 5.9011
	-E_dihed = 0.2440 E_impro = 0.0000 E_vdwl = 774.5600
	-E_coul = 14671.6693 E_long = -19423.5336 Press = 348.3847
	-Volume = 10944.9860
	+ 2 1.09004 9.50027e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.78281e-06
	+ 6 109.47 0.000618777
	+---------------- Step 2025000 ----- CPU = 6676.4840 (sec) ----------------
	+TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572
	+PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376
	+E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818
	+Volume = 10797.5887
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 1.09001 1.50386e-06
	- 4 0.945011 0
	- 5 1.00001 4.34702e-06
	- 6 109.47 0.000412992
	----------------- Step 2030000 ----- CPU = 5581.6180 (sec) ----------------
	-TotEng = -3285.3881 KinEng = 675.2992 Temp = 311.7645
	-PotEng = -3960.6873 E_bond = 0.5671 E_angle = 3.3702
	-E_dihed = 1.3412 E_impro = 0.0000 E_vdwl = 712.3073
	-E_coul = 14744.8862 E_long = -19423.1593 Press = -987.1365
	-Volume = 11131.1972
	+ 2 1.09004 1.8774e-06
	+ 4 0.945038 0
	+ 5 1.00004 6.76473e-06
	+ 6 109.47 0.000696526
	+---------------- Step 2030000 ----- CPU = 6692.8729 (sec) ----------------
	+TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793
	+PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364
	+E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214
	+E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504
	+Volume = 10861.2314
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 1.09003 8.24928e-07
	- 4 0.945023 0
	- 5 1.00002 5.62227e-06
	- 6 109.47 0.000468604
	----------------- Step 2035000 ----- CPU = 5596.0800 (sec) ----------------
	-TotEng = -3346.3510 KinEng = 657.6179 Temp = 303.6016
	-PotEng = -4003.9689 E_bond = 0.0980 E_angle = 4.2472
	-E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 755.4224
	-E_coul = 14660.3551 E_long = -19424.3752 Press = -588.5598
	-Volume = 11154.7241
	+ 2 1.09 1.65261e-06
	+ 4 0.944999 0
	+ 5 1 8.86545e-06
	+ 6 109.47 0.000652926
	+---------------- Step 2035000 ----- CPU = 6709.3956 (sec) ----------------
	+TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946
	+PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520
	+E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444
	+E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096
	+Volume = 11161.8085
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 1.08996 1.25046e-06
	- 4 0.944968 0
	- 5 0.999967 6.63797e-06
	- 6 109.47 0.000819312
	----------------- Step 2040000 ----- CPU = 5610.4348 (sec) ----------------
	-TotEng = -3407.3262 KinEng = 653.3401 Temp = 301.6267
	-PotEng = -4060.6664 E_bond = 0.4789 E_angle = 3.6146
	-E_dihed = 0.2869 E_impro = 0.0000 E_vdwl = 770.8647
	-E_coul = 14587.3633 E_long = -19423.2748 Press = -523.7372
	-Volume = 11071.1755
	+ 2 1.08989 2.26101e-06
	+ 4 0.944903 0
	+ 5 0.999898 6.68504e-06
	+ 6 109.47 0.000521516
	+---------------- Step 2040000 ----- CPU = 6725.9079 (sec) ----------------
	+TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627
	+PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655
	+E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047
	+E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509
	+Volume = 11204.1665
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 1.08992 6.99904e-07
	- 4 0.944933 0
	- 5 0.999929 7.20145e-06
	- 6 109.47 0.000808218
	----------------- Step 2045000 ----- CPU = 5624.6184 (sec) ----------------
	-TotEng = -3331.7198 KinEng = 626.6203 Temp = 289.2910
	-PotEng = -3958.3401 E_bond = 0.0188 E_angle = 3.3614
	-E_dihed = 0.7629 E_impro = 0.0000 E_vdwl = 741.1874
	-E_coul = 14721.9182 E_long = -19425.5888 Press = -324.5393
	-Volume = 11056.0374
	+ 2 1.09007 9.38291e-07
	+ 4 0.945065 0
	+ 5 1.00007 8.60052e-06
	+ 6 109.47 0.000774308
	+---------------- Step 2045000 ----- CPU = 6742.3711 (sec) ----------------
	+TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497
	+PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626
	+E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831
	+E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502
	+Volume = 10925.7957
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 1.08992 1.40399e-06
	- 4 0.944931 0
	- 5 0.999929 7.74215e-06
	- 6 109.47 0.000820219
	----------------- Step 2050000 ----- CPU = 5638.7752 (sec) ----------------
	-TotEng = -3361.8363 KinEng = 684.8945 Temp = 316.1944
	-PotEng = -4046.7308 E_bond = 0.2397 E_angle = 4.6285
	-E_dihed = 0.1907 E_impro = 0.0000 E_vdwl = 749.9877
	-E_coul = 14625.3658 E_long = -19427.1432 Press = -677.8081
	-Volume = 10943.0519
	+ 2 1.08999 8.0654e-07
	+ 4 0.944994 0
	+ 5 0.999994 9.19963e-06
	+ 6 109.47 0.000746602
	+---------------- Step 2050000 ----- CPU = 6758.7668 (sec) ----------------
	+TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946
	+PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064
	+E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738
	+E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542
	+Volume = 10715.9227
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 1.09002 2.60459e-06
	- 4 0.945021 0
	- 5 1.00002 1.21219e-05
	- 6 109.47 0.00115461
	----------------- Step 2055000 ----- CPU = 5653.9768 (sec) ----------------
	-TotEng = -3364.6965 KinEng = 627.0650 Temp = 289.4963
	-PotEng = -3991.7615 E_bond = 0.0086 E_angle = 4.1325
	-E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 773.2665
	-E_coul = 14653.0469 E_long = -19422.4064 Press = 51.1918
	-Volume = 10993.1519
	+ 2 1.09008 1.14923e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.45819e-06
	+ 6 109.47 0.000558633
	+---------------- Step 2055000 ----- CPU = 6774.9611 (sec) ----------------
	+TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838
	+PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411
	+E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986
	+E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597
	+Volume = 10930.9517
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 1.08991 6.93396e-07
	- 4 0.944918 0
	- 5 0.999914 4.32872e-06
	- 6 109.47 0.000411644
	----------------- Step 2060000 ----- CPU = 5668.7419 (sec) ----------------
	-TotEng = -3301.1022 KinEng = 659.8011 Temp = 304.6095
	-PotEng = -3960.9033 E_bond = 0.3548 E_angle = 5.6594
	-E_dihed = 0.2178 E_impro = 0.0000 E_vdwl = 709.9682
	-E_coul = 14746.7804 E_long = -19423.8840 Press = -794.7651
	-Volume = 11034.7078
	+ 2 1.09 1.64818e-06
	+ 4 0.945003 0
	+ 5 1 8.6375e-06
	+ 6 109.47 0.000762168
	+---------------- Step 2060000 ----- CPU = 6790.9493 (sec) ----------------
	+TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666
	+PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309
	+E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075
	+E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644
	+Volume = 11107.7181
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 1.09003 4.89354e-06
	- 4 0.945028 0
	- 5 1.00003 9.8352e-06
	- 6 109.47 0.000797648
	----------------- Step 2065000 ----- CPU = 5683.3608 (sec) ----------------
	-TotEng = -3362.4415 KinEng = 661.2194 Temp = 305.2643
	-PotEng = -4023.6610 E_bond = 0.9074 E_angle = 2.5853
	-E_dihed = 0.8711 E_impro = 0.0000 E_vdwl = 717.5946
	-E_coul = 14678.9451 E_long = -19424.5645 Press = -1108.1672
	-Volume = 10967.5785
	+ 2 1.09 1.0024e-06
	+ 4 0.945002 0
	+ 5 1 5.37811e-06
	+ 6 109.47 0.000411224
	+---------------- Step 2065000 ----- CPU = 6807.4384 (sec) ----------------
	+TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554
	+PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530
	+E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812
	+E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974
	+Volume = 11033.3030
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 1.09001 9.31735e-07
	- 4 0.94501 0
	- 5 1.00001 4.59235e-06
	- 6 109.47 0.000442981
	----------------- Step 2070000 ----- CPU = 5697.6914 (sec) ----------------
	-TotEng = -3335.3403 KinEng = 635.1038 Temp = 293.2076
	-PotEng = -3970.4441 E_bond = 0.8818 E_angle = 2.3884
	-E_dihed = 0.0807 E_impro = 0.0000 E_vdwl = 753.2223
	-E_coul = 14696.6723 E_long = -19423.6895 Press = 45.4677
	-Volume = 10877.1598
	+ 2 1.08995 2.021e-06
	+ 4 0.94496 0
	+ 5 0.999959 1.02328e-05
	+ 6 109.47 0.000933059
	+---------------- Step 2070000 ----- CPU = 6823.9080 (sec) ----------------
	+TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208
	+PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766
	+E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230
	+E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812
	+Volume = 10771.0432
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 1.09006 2.16674e-07
	- 4 0.945053 0
	- 5 1.00006 3.54262e-06
	- 6 109.47 0.000346652
	----------------- Step 2075000 ----- CPU = 5711.8863 (sec) ----------------
	-TotEng = -3353.8214 KinEng = 653.1048 Temp = 301.5181
	-PotEng = -4006.9263 E_bond = 1.0935 E_angle = 3.6015
	-E_dihed = 0.3955 E_impro = 0.0000 E_vdwl = 802.6924
	-E_coul = 14610.3116 E_long = -19425.0208 Press = 852.3727
	-Volume = 10861.4628
	+ 2 1.09005 4.2869e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.53533e-06
	+ 6 109.47 0.000468027
	+---------------- Step 2075000 ----- CPU = 6840.4418 (sec) ----------------
	+TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761
	+PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148
	+E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735
	+E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155
	+Volume = 11216.3182
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 1.09006 4.79172e-06
	- 4 0.945055 0
	- 5 1.00006 9.82109e-06
	- 6 109.47 0.000777535
	----------------- Step 2080000 ----- CPU = 5725.8468 (sec) ----------------
	-TotEng = -3325.0436 KinEng = 667.7863 Temp = 308.2960
	-PotEng = -3992.8299 E_bond = 0.1803 E_angle = 4.6397
	-E_dihed = 0.7398 E_impro = 0.0000 E_vdwl = 737.1614
	-E_coul = 14689.8766 E_long = -19425.4277 Press = -594.5450
	-Volume = 10891.7981
	+ 2 1.08989 1.88189e-06
	+ 4 0.944902 0
	+ 5 0.999898 5.95718e-06
	+ 6 109.47 0.000781305
	+---------------- Step 2080000 ----- CPU = 6856.9546 (sec) ----------------
	+TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991
	+PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561
	+E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634
	+E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082
	+Volume = 10893.5306
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 1.09009 3.64352e-07
	- 4 0.945076 1.11022e-15
	- 5 1.00008 3.93027e-06
	- 6 109.47 0.000374474
	----------------- Step 2085000 ----- CPU = 5740.0069 (sec) ----------------
	-TotEng = -3331.3119 KinEng = 656.7603 Temp = 303.2057
	-PotEng = -3988.0722 E_bond = 0.5851 E_angle = 2.6377
	-E_dihed = 0.2942 E_impro = 0.0000 E_vdwl = 801.6903
	-E_coul = 14628.5423 E_long = -19421.8218 Press = 451.5135
	-Volume = 11087.3070
	+ 2 1.09003 1.55592e-06
	+ 4 0.945023 0
	+ 5 1.00003 6.26506e-06
	+ 6 109.47 0.000701372
	+---------------- Step 2085000 ----- CPU = 6873.4929 (sec) ----------------
	+TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002
	+PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831
	+E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941
	+E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718
	+Volume = 10903.5013
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 1.08986 4.25182e-06
	- 4 0.94488 0
	- 5 0.999871 9.03452e-06
	- 6 109.47 0.00122164
	----------------- Step 2090000 ----- CPU = 5754.2818 (sec) ----------------
	-TotEng = -3372.9099 KinEng = 615.7315 Temp = 284.2640
	-PotEng = -3988.6414 E_bond = 0.1908 E_angle = 5.7431
	-E_dihed = 0.6974 E_impro = 0.0000 E_vdwl = 805.8291
	-E_coul = 14623.0575 E_long = -19424.1593 Press = 444.6046
	-Volume = 11073.3073
	+ 2 1.08997 5.22296e-07
	+ 4 0.944975 0
	+ 5 0.999974 5.85966e-06
	+ 6 109.47 0.000460519
	+---------------- Step 2090000 ----- CPU = 6889.9807 (sec) ----------------
	+TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260
	+PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158
	+E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298
	+Volume = 11095.9079
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 1.0901 1.81343e-06
	- 4 0.945089 0
	- 5 1.00009 1.30802e-05
	- 6 109.47 0.00101135
	----------------- Step 2095000 ----- CPU = 5768.2887 (sec) ----------------
	-TotEng = -3312.2748 KinEng = 632.6928 Temp = 292.0945
	-PotEng = -3944.9676 E_bond = 1.5765 E_angle = 4.1500
	-E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 717.7044
	-E_coul = 14755.1374 E_long = -19423.9321 Press = -881.6908
	-Volume = 11294.4162
	+ 2 1.08993 7.55031e-07
	+ 4 0.944938 0
	+ 5 0.999935 6.03406e-06
	+ 6 109.47 0.000435085
	+---------------- Step 2095000 ----- CPU = 6906.4878 (sec) ----------------
	+TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424
	+PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412
	+E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877
	+E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973
	+Volume = 11102.3350
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 1.08999 1.21346e-06
	- 4 0.944987 0
	- 5 0.999988 7.60408e-06
	- 6 109.47 0.00101842
	----------------- Step 2100000 ----- CPU = 5781.9609 (sec) ----------------
	-TotEng = -3334.9172 KinEng = 666.6478 Temp = 307.7704
	-PotEng = -4001.5649 E_bond = 1.2841 E_angle = 3.1356
	-E_dihed = 1.4748 E_impro = 0.0000 E_vdwl = 725.8901
	-E_coul = 14688.4699 E_long = -19421.8195 Press = -835.1707
	-Volume = 11015.1347
	+ 2 1.09003 9.18338e-07
	+ 4 0.945025 0
	+ 5 1.00003 3.98848e-06
	+ 6 109.47 0.000427326
	+---------------- Step 2100000 ----- CPU = 6923.0933 (sec) ----------------
	+TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785
	+PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052
	+E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532
	+E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782
	+Volume = 11058.9951
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 1.09003 7.12815e-08
	- 4 0.94503 0
	- 5 1.00003 4.57084e-06
	- 6 109.47 0.00036468
	----------------- Step 2105000 ----- CPU = 5795.6377 (sec) ----------------
	-TotEng = -3347.1322 KinEng = 650.1935 Temp = 300.1740
	-PotEng = -3997.3256 E_bond = 0.5693 E_angle = 2.8941
	-E_dihed = 0.7287 E_impro = 0.0000 E_vdwl = 780.1663
	-E_coul = 14642.1476 E_long = -19423.8316 Press = 122.9605
	-Volume = 10980.9080
	+ 2 1.08996 1.11745e-06
	+ 4 0.944965 0
	+ 5 0.999964 5.20504e-06
	+ 6 109.47 0.000543108
	+---------------- Step 2105000 ----- CPU = 6939.7697 (sec) ----------------
	+TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040
	+PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603
	+E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168
	+E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250
	+Volume = 11138.4182
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 1.09 5.05663e-07
	- 4 0.945001 0
	- 5 1 3.67656e-06
	- 6 109.47 0.000362551
	----------------- Step 2110000 ----- CPU = 5809.3638 (sec) ----------------
	-TotEng = -3369.5131 KinEng = 656.6565 Temp = 303.1578
	-PotEng = -4026.1696 E_bond = 0.9704 E_angle = 1.9187
	-E_dihed = 1.1593 E_impro = 0.0000 E_vdwl = 723.1692
	-E_coul = 14671.9749 E_long = -19425.3621 Press = -1156.8890
	-Volume = 11088.4653
	+ 2 1.09006 3.69276e-06
	+ 4 0.945055 0
	+ 5 1.00006 9.45829e-06
	+ 6 109.47 0.000951951
	+---------------- Step 2110000 ----- CPU = 6956.7510 (sec) ----------------
	+TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466
	+PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476
	+E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092
	+E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565
	+Volume = 10921.3522
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 1.08999 6.05155e-07
	- 4 0.944995 0
	- 5 0.999995 5.22392e-06
	- 6 109.47 0.000427001
	----------------- Step 2115000 ----- CPU = 5823.1336 (sec) ----------------
	-TotEng = -3314.7991 KinEng = 670.9811 Temp = 309.7710
	-PotEng = -3985.7803 E_bond = 1.5184 E_angle = 3.7784
	-E_dihed = 0.1758 E_impro = 0.0000 E_vdwl = 790.1253
	-E_coul = 14639.3234 E_long = -19420.7017 Press = 512.2759
	-Volume = 10848.5198
	+ 2 1.09 1.06979e-06
	+ 4 0.945 0
	+ 5 1 6.50905e-06
	+ 6 109.47 0.000544789
	+---------------- Step 2115000 ----- CPU = 6973.6956 (sec) ----------------
	+TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310
	+PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128
	+E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394
	+E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429
	+Volume = 11145.1508
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 1.09001 5.02026e-07
	- 4 0.945011 0
	- 5 1.00001 5.94086e-06
	- 6 109.47 0.000488727
	----------------- Step 2120000 ----- CPU = 5837.0870 (sec) ----------------
	-TotEng = -3368.1937 KinEng = 628.3302 Temp = 290.0804
	-PotEng = -3996.5239 E_bond = 0.1296 E_angle = 4.3447
	-E_dihed = 0.5485 E_impro = 0.0000 E_vdwl = 781.2333
	-E_coul = 14638.8187 E_long = -19421.5988 Press = 163.5908
	-Volume = 10963.1348
	+ 2 1.09001 2.47325e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.04276e-06
	+ 6 109.47 0.000519549
	+---------------- Step 2120000 ----- CPU = 6990.6180 (sec) ----------------
	+TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098
	+PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665
	+E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911
	+E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729
	+Volume = 11039.1997
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 1.0901 2.26937e-06
	- 4 0.945083 0
	- 5 1.00009 8.08694e-06
	- 6 109.47 0.000744881
	----------------- Step 2125000 ----- CPU = 5850.9819 (sec) ----------------
	-TotEng = -3297.5832 KinEng = 651.9573 Temp = 300.9883
	-PotEng = -3949.5404 E_bond = 0.8919 E_angle = 5.0635
	-E_dihed = 0.2798 E_impro = 0.0000 E_vdwl = 722.0819
	-E_coul = 14746.0104 E_long = -19423.8679 Press = -648.3542
	-Volume = 11041.6522
	+ 2 1.08996 2.34101e-07
	+ 4 0.944966 0
	+ 5 0.999965 3.39569e-06
	+ 6 109.47 0.000352313
	+---------------- Step 2125000 ----- CPU = 7007.5831 (sec) ----------------
	+TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316
	+PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886
	+E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009
	+E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373
	+Volume = 10949.3248
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 1.08991 5.97282e-07
	- 4 0.944916 0
	- 5 0.999914 7.46725e-06
	- 6 109.47 0.000567286
	----------------- Step 2130000 ----- CPU = 5863.4750 (sec) ----------------
	-TotEng = -3367.4247 KinEng = 638.4098 Temp = 294.7338
	-PotEng = -4005.8344 E_bond = 0.2239 E_angle = 5.8760
	-E_dihed = 1.4469 E_impro = 0.0000 E_vdwl = 747.8467
	-E_coul = 14661.9724 E_long = -19423.2002 Press = -864.2824
	-Volume = 11203.9311
	+ 2 1.09012 2.34405e-06
	+ 4 0.945104 0
	+ 5 1.00011 5.93524e-06
	+ 6 109.47 0.000418236
	+---------------- Step 2130000 ----- CPU = 7023.3132 (sec) ----------------
	+TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341
	+PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570
	+E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642
	+Volume = 11065.6750
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 1.09012 8.75134e-07
	- 4 0.945101 0
	- 5 1.00011 7.96556e-06
	- 6 109.47 0.000541406
	----------------- Step 2135000 ----- CPU = 5875.3851 (sec) ----------------
	-TotEng = -3374.2378 KinEng = 673.3225 Temp = 310.8519
	-PotEng = -4047.5603 E_bond = 0.6864 E_angle = 2.5936
	-E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 844.0046
	-E_coul = 14527.9415 E_long = -19422.9696 Press = 1684.9729
	-Volume = 10682.8910
	+ 2 1.08998 2.19288e-06
	+ 4 0.944983 0
	+ 5 0.999982 5.94064e-06
	+ 6 109.47 0.000577224
	+---------------- Step 2135000 ----- CPU = 7038.9533 (sec) ----------------
	+TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470
	+PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485
	+E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749
	+E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497
	+Volume = 11104.0579
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 1.09005 1.71361e-07
	- 4 0.945039 0
	- 5 1.00004 4.44015e-06
	- 6 109.47 0.000376139
	----------------- Step 2140000 ----- CPU = 5887.8835 (sec) ----------------
	-TotEng = -3343.8969 KinEng = 685.8540 Temp = 316.6374
	-PotEng = -4029.7509 E_bond = 0.4418 E_angle = 2.6737
	-E_dihed = 0.9600 E_impro = 0.0000 E_vdwl = 744.5038
	-E_coul = 14645.0355 E_long = -19423.3658 Press = -456.5596
	-Volume = 10877.1714
	+ 2 1.08994 5.85899e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.8853e-06
	+ 6 109.47 0.000379124
	+---------------- Step 2140000 ----- CPU = 7054.5571 (sec) ----------------
	+TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739
	+PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739
	+E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116
	+E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558
	+Volume = 11043.0178
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 1.08999 7.15421e-07
	- 4 0.944995 0
	- 5 0.999995 4.74478e-06
	- 6 109.47 0.000477568
	----------------- Step 2145000 ----- CPU = 5900.5051 (sec) ----------------
	-TotEng = -3372.2797 KinEng = 653.1083 Temp = 301.5197
	-PotEng = -4025.3880 E_bond = 0.3409 E_angle = 6.2953
	-E_dihed = 0.6536 E_impro = 0.0000 E_vdwl = 750.7105
	-E_coul = 14641.0020 E_long = -19424.3902 Press = -939.2649
	-Volume = 11340.5429
	+ 2 1.09002 3.25593e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.91649e-06
	+ 6 109.47 0.000385553
	+---------------- Step 2145000 ----- CPU = 7069.7512 (sec) ----------------
	+TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282
	+PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340
	+E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201
	+E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137
	+Volume = 11043.0026
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 1.08994 2.33856e-06
	- 4 0.944952 0
	- 5 0.999947 7.77888e-06
	- 6 109.47 0.000898899
	----------------- Step 2150000 ----- CPU = 5912.9677 (sec) ----------------
	-TotEng = -3336.8208 KinEng = 669.9091 Temp = 309.2761
	-PotEng = -4006.7299 E_bond = 2.5958 E_angle = 3.3689
	-E_dihed = 1.3449 E_impro = 0.0000 E_vdwl = 793.6049
	-E_coul = 14616.1108 E_long = -19423.7553 Press = 344.7691
	-Volume = 11101.8484
	+ 2 1.08995 1.45625e-06
	+ 4 0.944957 0
	+ 5 0.999955 7.04183e-06
	+ 6 109.47 0.000787706
	+---------------- Step 2150000 ----- CPU = 7084.8673 (sec) ----------------
	+TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393
	+PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869
	+E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793
	+E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165
	+Volume = 10800.3131
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 1.08994 9.88521e-07
	- 4 0.944946 0
	- 5 0.999944 3.83947e-06
	- 6 109.47 0.000438425
	----------------- Step 2155000 ----- CPU = 5926.9075 (sec) ----------------
	-TotEng = -3260.0066 KinEng = 678.7647 Temp = 313.3644
	-PotEng = -3938.7714 E_bond = 0.5673 E_angle = 4.6433
	-E_dihed = 0.2906 E_impro = 0.0000 E_vdwl = 697.4040
	-E_coul = 14784.5836 E_long = -19426.2602 Press = -857.7131
	-Volume = 10917.7040
	+ 2 1.09019 4.86059e-07
	+ 4 0.945161 0
	+ 5 1.00017 4.97655e-06
	+ 6 109.47 0.000396439
	+---------------- Step 2155000 ----- CPU = 7100.9070 (sec) ----------------
	+TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695
	+PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441
	+E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922
	+E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282
	+Volume = 10947.0325
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 1.0898 1.42253e-06
	- 4 0.944831 0
	- 5 0.999822 5.38617e-06
	- 6 109.47 0.000493494
	----------------- Step 2160000 ----- CPU = 5940.8770 (sec) ----------------
	-TotEng = -3375.8213 KinEng = 655.4238 Temp = 302.5887
	-PotEng = -4031.2451 E_bond = 0.3805 E_angle = 2.1281
	-E_dihed = 0.1309 E_impro = 0.0000 E_vdwl = 761.2211
	-E_coul = 14628.0251 E_long = -19423.1309 Press = -474.5398
	-Volume = 11067.3399
	+ 2 1.09002 2.50644e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.89236e-06
	+ 6 109.47 0.000993539
	+---------------- Step 2160000 ----- CPU = 7117.5604 (sec) ----------------
	+TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744
	+PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943
	+E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485
	+E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202
	+Volume = 11052.8346
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 1.08986 5.46455e-06
	- 4 0.944879 0
	- 5 0.999873 1.12917e-05
	- 6 109.47 0.000833421
	----------------- Step 2165000 ----- CPU = 5955.1110 (sec) ----------------
	-TotEng = -3339.8625 KinEng = 673.7897 Temp = 311.0676
	-PotEng = -4013.6522 E_bond = 0.2534 E_angle = 3.7556
	-E_dihed = 1.4123 E_impro = 0.0000 E_vdwl = 769.9171
	-E_coul = 14631.1271 E_long = -19420.1176 Press = 100.4031
	-Volume = 10900.4105
	+ 2 1.09004 8.64495e-07
	+ 4 0.945033 0
	+ 5 1.00004 5.31673e-06
	+ 6 109.47 0.000499385
	+---------------- Step 2165000 ----- CPU = 7134.6983 (sec) ----------------
	+TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450
	+PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704
	+E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278
	+E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845
	+Volume = 11291.8472
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 1.09007 2.57979e-06
	- 4 0.945059 0
	- 5 1.00006 1.10624e-05
	- 6 109.47 0.000789091
	----------------- Step 2170000 ----- CPU = 5969.2620 (sec) ----------------
	-TotEng = -3378.7874 KinEng = 656.1346 Temp = 302.9168
	-PotEng = -4034.9220 E_bond = 0.3245 E_angle = 3.1922
	-E_dihed = 0.6083 E_impro = 0.0000 E_vdwl = 791.0013
	-E_coul = 14591.3960 E_long = -19421.4443 Press = 482.6719
	-Volume = 10768.3300
	+ 2 1.08998 1.59593e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.60691e-06
	+ 6 109.47 0.000359423
	+---------------- Step 2170000 ----- CPU = 7151.6271 (sec) ----------------
	+TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430
	+PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921
	+E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340
	+E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246
	+Volume = 10989.1774
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 1.09008 1.02583e-06
	- 4 0.945073 0
	- 5 1.00008 3.64577e-06
	- 6 109.47 0.00038579
	----------------- Step 2175000 ----- CPU = 5983.4883 (sec) ----------------
	-TotEng = -3304.4172 KinEng = 674.7328 Temp = 311.5030
	-PotEng = -3979.1500 E_bond = 1.2388 E_angle = 2.3989
	-E_dihed = 0.1407 E_impro = 0.0000 E_vdwl = 764.2790
	-E_coul = 14677.8035 E_long = -19425.0109 Press = 233.3570
	-Volume = 10958.2037
	+ 2 1.08997 3.08246e-08
	+ 4 0.944972 1.55431e-15
	+ 5 0.999972 4.1338e-06
	+ 6 109.47 0.000383419
	+---------------- Step 2175000 ----- CPU = 7168.1787 (sec) ----------------
	+TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849
	+PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882
	+E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913
	+Volume = 11045.2823
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 1.09008 6.32723e-07
	- 4 0.945066 0
	- 5 1.00007 4.23731e-06
	- 6 109.47 0.000361203
	----------------- Step 2180000 ----- CPU = 5997.4641 (sec) ----------------
	-TotEng = -3371.5594 KinEng = 663.5365 Temp = 306.3340
	-PotEng = -4035.0959 E_bond = 0.5244 E_angle = 1.9849
	-E_dihed = 0.4254 E_impro = 0.0000 E_vdwl = 731.9804
	-E_coul = 14653.1544 E_long = -19423.1653 Press = -688.2600
	-Volume = 10906.0661
	+ 2 1.08995 1.02261e-06
	+ 4 0.944958 0
	+ 5 0.999957 9.78234e-06
	+ 6 109.47 0.00071011
	+---------------- Step 2180000 ----- CPU = 7184.7588 (sec) ----------------
	+TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381
	+PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574
	+E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731
	+E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204
	+Volume = 11176.2236
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 1.09004 5.71966e-07
	- 4 0.945032 0
	- 5 1.00003 4.2708e-06
	- 6 109.47 0.00044373
	----------------- Step 2185000 ----- CPU = 6011.4611 (sec) ----------------
	-TotEng = -3328.9001 KinEng = 637.1706 Temp = 294.1618
	-PotEng = -3966.0707 E_bond = 0.0952 E_angle = 4.3762
	-E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 753.4618
	-E_coul = 14699.1430 E_long = -19423.2566 Press = 133.4373
	-Volume = 10890.5086
	+ 2 1.08986 1.8893e-06
	+ 4 0.94488 0
	+ 5 0.999874 7.83423e-06
	+ 6 109.47 0.000779773
	+---------------- Step 2185000 ----- CPU = 7201.2567 (sec) ----------------
	+TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405
	+PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743
	+E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649
	+E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141
	+Volume = 11098.1898
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 1.09011 1.33284e-07
	- 4 0.945095 0
	- 5 1.0001 4.86764e-06
	- 6 109.47 0.000368677
	----------------- Step 2190000 ----- CPU = 6025.3499 (sec) ----------------
	-TotEng = -3409.4578 KinEng = 594.0379 Temp = 274.2487
	-PotEng = -4003.4957 E_bond = 1.7447 E_angle = 0.9955
	-E_dihed = 0.4942 E_impro = 0.0000 E_vdwl = 854.9391
	-E_coul = 14558.3211 E_long = -19419.9904 Press = 1623.1034
	-Volume = 10863.6497
	+ 2 1.08999 1.9369e-06
	+ 4 0.944991 0
	+ 5 0.999992 5.98951e-06
	+ 6 109.47 0.000662089
	+---------------- Step 2190000 ----- CPU = 7218.1108 (sec) ----------------
	+TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257
	+PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287
	+E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523
	+E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876
	+Volume = 10799.4250
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 1.09004 2.18421e-06
	- 4 0.945031 0
	- 5 1.00003 8.32986e-06
	- 6 109.47 0.000846922
	----------------- Step 2195000 ----- CPU = 6039.2003 (sec) ----------------
	-TotEng = -3393.0494 KinEng = 614.8565 Temp = 283.8600
	-PotEng = -4007.9059 E_bond = 0.6438 E_angle = 1.5181
	-E_dihed = 0.2169 E_impro = 0.0000 E_vdwl = 751.8726
	-E_coul = 14662.2970 E_long = -19424.4543 Press = 182.9735
	-Volume = 10590.6621
	+ 2 1.08996 8.57696e-07
	+ 4 0.944968 0
	+ 5 0.999966 8.11592e-06
	+ 6 109.47 0.000931669
	+---------------- Step 2195000 ----- CPU = 7235.0902 (sec) ----------------
	+TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644
	+PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159
	+E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217
	+E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772
	+Volume = 10762.6101
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 1.08991 6.0162e-07
	- 4 0.944922 1.77636e-15
	- 5 0.999919 5.84173e-06
	- 6 109.47 0.0004988
	----------------- Step 2200000 ----- CPU = 6052.6954 (sec) ----------------
	-TotEng = -3400.5167 KinEng = 661.4591 Temp = 305.3750
	-PotEng = -4061.9759 E_bond = 0.4544 E_angle = 2.0477
	-E_dihed = 2.0334 E_impro = 0.0000 E_vdwl = 789.8801
	-E_coul = 14568.6746 E_long = -19425.0661 Press = -643.2875
	-Volume = 11311.1077
	+ 2 1.09001 2.87976e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.01524e-05
	+ 6 109.47 0.00100662
	+---------------- Step 2200000 ----- CPU = 7251.8902 (sec) ----------------
	+TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473
	+PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774
	+E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515
	+E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466
	+Volume = 10951.6259
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 1.09008 1.67513e-06
	- 4 0.945068 0
	- 5 1.00007 8.4803e-06
	- 6 109.47 0.000661832
	----------------- Step 2205000 ----- CPU = 6066.3722 (sec) ----------------
	-TotEng = -3318.8791 KinEng = 662.4533 Temp = 305.8340
	-PotEng = -3981.3324 E_bond = 1.2124 E_angle = 2.7928
	-E_dihed = 0.0808 E_impro = 0.0000 E_vdwl = 764.8744
	-E_coul = 14672.3318 E_long = -19422.6245 Press = 36.4102
	-Volume = 11046.9745
	+ 2 1.09002 2.43018e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.05573e-05
	+ 6 109.47 0.000686955
	+---------------- Step 2205000 ----- CPU = 7268.9157 (sec) ----------------
	+TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133
	+PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801
	+E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482
	+E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888
	+Volume = 10863.9330
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 1.08998 2.66576e-06
	- 4 0.944986 0
	- 5 0.999984 9.75485e-06
	- 6 109.47 0.000880181
	----------------- Step 2210000 ----- CPU = 6079.4871 (sec) ----------------
	-TotEng = -3360.2168 KinEng = 651.6029 Temp = 300.8247
	-PotEng = -4011.8197 E_bond = 0.3337 E_angle = 4.7434
	-E_dihed = 1.7074 E_impro = 0.0000 E_vdwl = 777.7904
	-E_coul = 14629.3755 E_long = -19425.7701 Press = -393.3669
	-Volume = 11263.3783
	-SHAKE stats (type/ave/delta) on step 2215000
	- 2 1.09001 1.83583e-06
	+ 2 1.09001 5.9768e-07
	4 0.945008 0
	- 5 1.00001 5.13106e-06
	- 6 109.47 0.000403998
	----------------- Step 2215000 ----- CPU = 6092.5199 (sec) ----------------
	-TotEng = -3379.0980 KinEng = 632.2501 Temp = 291.8901
	-PotEng = -4011.3480 E_bond = 2.3435 E_angle = 6.2386
	-E_dihed = 0.2370 E_impro = 0.0000 E_vdwl = 776.9088
	-E_coul = 14628.0905 E_long = -19425.1665 Press = -183.3914
	-Volume = 10987.8493
	+ 5 1.00001 4.87442e-06
	+ 6 109.47 0.000432223
	+---------------- Step 2210000 ----- CPU = 7285.7496 (sec) ----------------
	+TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637
	+PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312
	+E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387
	+E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299
	+Volume = 10974.3890
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.0901 2.90079e-06
	+ 4 0.945092 0
	+ 5 1.0001 6.5598e-06
	+ 6 109.47 0.000595545
	+---------------- Step 2215000 ----- CPU = 7302.7648 (sec) ----------------
	+TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541
	+PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403
	+E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247
	+E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586
	+Volume = 11045.9866
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 1.08998 1.81621e-06
	- 4 0.944982 0
	- 5 0.999983 6.70878e-06
	- 6 109.47 0.00055358
	----------------- Step 2220000 ----- CPU = 6105.9310 (sec) ----------------
	-TotEng = -3303.0415 KinEng = 644.1238 Temp = 297.3718
	-PotEng = -3947.1653 E_bond = 0.3455 E_angle = 5.6606
	-E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 712.0245
	-E_coul = 14756.7774 E_long = -19422.1283 Press = -1021.4176
	-Volume = 11180.2091
	+ 2 1.08998 2.5922e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.05262e-05
	+ 6 109.47 0.000650247
	+---------------- Step 2220000 ----- CPU = 7319.9049 (sec) ----------------
	+TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424
	+PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804
	+E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893
	+E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191
	+Volume = 10954.7237
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 1.09005 2.16625e-06
	- 4 0.945041 0
	- 5 1.00004 6.0874e-06
	- 6 109.47 0.000516549
	----------------- Step 2225000 ----- CPU = 6119.3725 (sec) ----------------
	-TotEng = -3300.2359 KinEng = 679.4806 Temp = 313.6949
	-PotEng = -3979.7165 E_bond = 1.3706 E_angle = 3.0381
	-E_dihed = 0.3492 E_impro = 0.0000 E_vdwl = 746.7652
	-E_coul = 14693.4899 E_long = -19424.7294 Press = -231.1206
	-Volume = 11053.0157
	+ 2 1.08997 1.77956e-06
	+ 4 0.944977 0
	+ 5 0.999977 1.11477e-05
	+ 6 109.47 0.000851507
	+---------------- Step 2225000 ----- CPU = 7336.4679 (sec) ----------------
	+TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670
	+PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360
	+E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475
	+E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892
	+Volume = 11179.1856
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 1.09 3.66449e-06
	- 4 0.945 0
	- 5 1 9.39048e-06
	- 6 109.47 0.000973094
	----------------- Step 2230000 ----- CPU = 6133.1328 (sec) ----------------
	-TotEng = -3338.6863 KinEng = 634.5077 Temp = 292.9324
	-PotEng = -3973.1940 E_bond = 0.1377 E_angle = 8.2802
	-E_dihed = 0.5223 E_impro = 0.0000 E_vdwl = 800.5173
	-E_coul = 14638.9389 E_long = -19421.5904 Press = 933.1995
	-Volume = 10930.5257
	+ 2 1.09001 1.10988e-06
	+ 4 0.945006 0
	+ 5 1.00001 7.02409e-06
	+ 6 109.47 0.000585852
	+---------------- Step 2230000 ----- CPU = 7352.5684 (sec) ----------------
	+TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173
	+PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905
	+E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240
	+E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695
	+Volume = 10865.0144
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 1.08993 1.28457e-06
	- 4 0.944943 0
	- 5 0.99994 4.35323e-06
	- 6 109.47 0.000470914
	----------------- Step 2235000 ----- CPU = 6146.9792 (sec) ----------------
	-TotEng = -3340.6287 KinEng = 663.9250 Temp = 306.5134
	-PotEng = -4004.5537 E_bond = 0.0151 E_angle = 3.3777
	-E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 797.8547
	-E_coul = 14615.9073 E_long = -19423.1974 Press = 847.3900
	-Volume = 10821.1007
	+ 2 1.08993 7.41621e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.89517e-06
	+ 6 109.47 0.000377526
	+---------------- Step 2235000 ----- CPU = 7368.5681 (sec) ----------------
	+TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067
	+PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871
	+E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124
	+E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817
	+Volume = 11096.7759
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 1.08992 1.81636e-06
	- 4 0.944933 0
	- 5 0.99993 1.03503e-05
	- 6 109.47 0.000722682
	----------------- Step 2240000 ----- CPU = 6160.6614 (sec) ----------------
	-TotEng = -3305.7892 KinEng = 681.3648 Temp = 314.5648
	-PotEng = -3987.1540 E_bond = 0.2761 E_angle = 3.2573
	-E_dihed = 0.1230 E_impro = 0.0000 E_vdwl = 771.1628
	-E_coul = 14661.0308 E_long = -19423.0040 Press = -14.6285
	-Volume = 11033.2150
	+ 2 1.09004 5.11962e-08
	+ 4 0.945036 0
	+ 5 1.00004 4.02713e-06
	+ 6 109.47 0.000362547
	+---------------- Step 2240000 ----- CPU = 7385.5352 (sec) ----------------
	+TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367
	+PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095
	+E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320
	+E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393
	+Volume = 11172.7182
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 1.08998 2.09239e-07
	- 4 0.94498 0
	- 5 0.99998 4.10602e-06
	- 6 109.47 0.000322724
	----------------- Step 2245000 ----- CPU = 6174.3391 (sec) ----------------
	-TotEng = -3372.3994 KinEng = 643.5128 Temp = 297.0897
	-PotEng = -4015.9122 E_bond = 0.1132 E_angle = 2.4021
	-E_dihed = 0.2231 E_impro = 0.0000 E_vdwl = 777.6475
	-E_coul = 14626.3155 E_long = -19422.6136 Press = 156.8969
	-Volume = 10883.5372
	+ 2 1.09012 5.39575e-07
	+ 4 0.945106 0
	+ 5 1.00011 5.45589e-06
	+ 6 109.47 0.000479413
	+---------------- Step 2245000 ----- CPU = 7402.5501 (sec) ----------------
	+TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216
	+PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263
	+E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608
	+E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286
	+Volume = 10793.0648
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 1.08997 2.33053e-06
	- 4 0.944971 0
	- 5 0.99997 6.66397e-06
	- 6 109.47 0.000622309
	----------------- Step 2250000 ----- CPU = 6188.4342 (sec) ----------------
	-TotEng = -3355.7044 KinEng = 642.8585 Temp = 296.7876
	-PotEng = -3998.5628 E_bond = 0.6322 E_angle = 4.3217
	-E_dihed = 0.9525 E_impro = 0.0000 E_vdwl = 756.7983
	-E_coul = 14664.7639 E_long = -19426.0315 Press = -416.4700
	-Volume = 11107.1144
	+ 2 1.09015 6.11511e-07
	+ 4 0.945132 1.11022e-15
	+ 5 1.00014 4.12491e-06
	+ 6 109.47 0.000380253
	+---------------- Step 2250000 ----- CPU = 7419.2621 (sec) ----------------
	+TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366
	+PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908
	+E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850
	+E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642
	+Volume = 10873.1745
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 1.09016 1.86022e-06
	- 4 0.945137 0
	- 5 1.00015 6.80466e-06
	- 6 109.47 0.00063494
	----------------- Step 2255000 ----- CPU = 6201.7835 (sec) ----------------
	-TotEng = -3306.9464 KinEng = 667.5666 Temp = 308.1946
	-PotEng = -3974.5130 E_bond = 0.2894 E_angle = 2.9682
	-E_dihed = 1.6820 E_impro = 0.0000 E_vdwl = 714.7628
	-E_coul = 14729.9036 E_long = -19424.1189 Press = -1023.7275
	-Volume = 10997.8615
	+ 2 1.09019 4.94101e-07
	+ 4 0.945161 0
	+ 5 1.00017 6.32468e-06
	+ 6 109.47 0.000636753
	+---------------- Step 2255000 ----- CPU = 7434.5342 (sec) ----------------
	+TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074
	+PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529
	+E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963
	+E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650
	+Volume = 10854.6088
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 1.09004 2.52132e-07
	- 4 0.945033 0
	- 5 1.00004 3.85156e-06
	- 6 109.47 0.000363736
	----------------- Step 2260000 ----- CPU = 6215.4724 (sec) ----------------
	-TotEng = -3363.7610 KinEng = 631.9099 Temp = 291.7330
	-PotEng = -3995.6709 E_bond = 0.5963 E_angle = 3.2223
	-E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 766.0970
	-E_coul = 14659.2944 E_long = -19425.6479 Press = 34.0920
	-Volume = 10798.2316
	+ 2 1.08991 3.88303e-07
	+ 4 0.94492 0
	+ 5 0.999916 3.8758e-06
	+ 6 109.47 0.000421211
	+---------------- Step 2260000 ----- CPU = 7449.9812 (sec) ----------------
	+TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690
	+PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941
	+E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766
	+E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908
	+Volume = 10907.6169
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 1.09007 1.14687e-07
	- 4 0.945059 0
	- 5 1.00006 5.05638e-06
	- 6 109.47 0.000408039
	----------------- Step 2265000 ----- CPU = 6228.2588 (sec) ----------------
	-TotEng = -3369.3448 KinEng = 654.7563 Temp = 302.2805
	-PotEng = -4024.1010 E_bond = 0.6711 E_angle = 1.3884
	-E_dihed = 1.3447 E_impro = 0.0000 E_vdwl = 778.4134
	-E_coul = 14615.3192 E_long = -19421.2379 Press = -43.6440
	-Volume = 10987.3361
	+ 2 1.08986 4.253e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.77009e-06
	+ 6 109.47 0.000524697
	+---------------- Step 2265000 ----- CPU = 7465.9662 (sec) ----------------
	+TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072
	+PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943
	+E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668
	+E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486
	+Volume = 11056.8253
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 1.09007 2.96883e-07
	- 4 0.945062 0
	- 5 1.00007 7.00114e-06
	- 6 109.47 0.000489238
	----------------- Step 2270000 ----- CPU = 6240.9420 (sec) ----------------
	-TotEng = -3355.5828 KinEng = 628.1675 Temp = 290.0053
	-PotEng = -3983.7503 E_bond = 0.5582 E_angle = 1.5856
	-E_dihed = 0.2598 E_impro = 0.0000 E_vdwl = 748.2077
	-E_coul = 14689.0302 E_long = -19423.3917 Press = -70.4261
	-Volume = 10929.3171
	+ 2 1.09001 1.66654e-06
	+ 4 0.945012 0
	+ 5 1.00001 6.8688e-06
	+ 6 109.47 0.000648747
	+---------------- Step 2270000 ----- CPU = 7481.7629 (sec) ----------------
	+TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749
	+PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026
	+E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086
	+E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132
	+Volume = 11040.4986
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 1.09006 6.87432e-08
	- 4 0.945053 0
	- 5 1.00006 3.89467e-06
	- 6 109.47 0.000362262
	----------------- Step 2275000 ----- CPU = 6253.8168 (sec) ----------------
	-TotEng = -3343.0149 KinEng = 629.4267 Temp = 290.5866
	-PotEng = -3972.4416 E_bond = 0.5257 E_angle = 1.6621
	-E_dihed = 0.3937 E_impro = 0.0000 E_vdwl = 756.0161
	-E_coul = 14690.0295 E_long = -19421.0687 Press = -582.8937
	-Volume = 11278.2541
	+ 2 1.09001 1.03796e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.01964e-06
	+ 6 109.47 0.000550738
	+---------------- Step 2275000 ----- CPU = 7497.4068 (sec) ----------------
	+TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322
	+PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306
	+E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626
	+E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756
	+Volume = 10730.2180
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 1.09004 2.93906e-06
	- 4 0.945035 0
	- 5 1.00004 9.80684e-06
	- 6 109.47 0.00109773
	----------------- Step 2280000 ----- CPU = 6267.3996 (sec) ----------------
	-TotEng = -3326.5420 KinEng = 675.0631 Temp = 311.6555
	-PotEng = -4001.6051 E_bond = 0.1558 E_angle = 2.9093
	-E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 749.3055
	-E_coul = 14668.7604 E_long = -19424.0597 Press = -472.8784
	-Volume = 11063.7922
	+ 2 1.09016 6.67235e-07
	+ 4 0.945135 0
	+ 5 1.00015 8.05339e-06
	+ 6 109.47 0.000592295
	+---------------- Step 2280000 ----- CPU = 7514.5220 (sec) ----------------
	+TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739
	+PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983
	+E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948
	+E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570
	+Volume = 11043.9117
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 1.08996 4.31075e-07
	- 4 0.944964 0
	- 5 0.999963 3.71913e-06
	- 6 109.47 0.000391825
	----------------- Step 2285000 ----- CPU = 6281.2166 (sec) ----------------
	-TotEng = -3379.8340 KinEng = 644.1018 Temp = 297.3616
	-PotEng = -4023.9358 E_bond = 0.6843 E_angle = 3.6433
	-E_dihed = 0.1172 E_impro = 0.0000 E_vdwl = 747.7692
	-E_coul = 14649.1638 E_long = -19425.3136 Press = -120.4478
	-Volume = 10730.5314
	+ 2 1.08993 9.34874e-08
	+ 4 0.944943 0
	+ 5 0.999941 4.82679e-06
	+ 6 109.47 0.000380374
	+---------------- Step 2285000 ----- CPU = 7531.8304 (sec) ----------------
	+TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851
	+PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440
	+E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193
	+E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784
	+Volume = 10795.4490
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 1.08996 1.68757e-07
	- 4 0.944963 0
	- 5 0.999962 4.62741e-06
	- 6 109.47 0.000364331
	----------------- Step 2290000 ----- CPU = 6294.8899 (sec) ----------------
	-TotEng = -3301.8687 KinEng = 665.1684 Temp = 307.0875
	-PotEng = -3967.0371 E_bond = 1.4177 E_angle = 2.9124
	-E_dihed = 0.0896 E_impro = 0.0000 E_vdwl = 768.2154
	-E_coul = 14684.3607 E_long = -19424.0330 Press = 620.0856
	-Volume = 10863.3197
	+ 2 1.09009 1.83658e-06
	+ 4 0.945076 0
	+ 5 1.00008 1.11802e-05
	+ 6 109.47 0.000954322
	+---------------- Step 2290000 ----- CPU = 7548.9648 (sec) ----------------
	+TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574
	+PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981
	+E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092
	+Volume = 10895.7838
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 1.08983 5.46537e-07
	- 4 0.944853 1.44329e-15
	- 5 0.999846 4.04051e-06
	- 6 109.47 0.000406499
	----------------- Step 2295000 ----- CPU = 6308.5082 (sec) ----------------
	-TotEng = -3307.0618 KinEng = 646.0868 Temp = 298.2781
	-PotEng = -3953.1485 E_bond = 2.9144 E_angle = 2.3558
	-E_dihed = 0.7459 E_impro = 0.0000 E_vdwl = 760.4299
	-E_coul = 14699.3956 E_long = -19418.9902 Press = -47.9921
	-Volume = 10992.9327
	+ 2 1.09016 4.03449e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.34165e-06
	+ 6 109.47 0.000509314
	+---------------- Step 2295000 ----- CPU = 7566.1587 (sec) ----------------
	+TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081
	+PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483
	+E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757
	+Volume = 10971.0925
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 1.08992 1.01465e-06
	- 4 0.944929 0
	- 5 0.999926 5.81726e-06
	- 6 109.47 0.000466267
	----------------- Step 2300000 ----- CPU = 6322.0521 (sec) ----------------
	-TotEng = -3387.2696 KinEng = 631.3467 Temp = 291.4730
	-PotEng = -4018.6163 E_bond = 1.3437 E_angle = 4.5854
	-E_dihed = 0.5194 E_impro = 0.0000 E_vdwl = 808.9370
	-E_coul = 14588.2555 E_long = -19422.2574 Press = 804.7067
	-Volume = 10826.1252
	+ 2 1.08993 3.99973e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.18436e-06
	+ 6 109.47 0.000426241
	+---------------- Step 2300000 ----- CPU = 7583.0467 (sec) ----------------
	+TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433
	+PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374
	+E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554
	+E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607
	+Volume = 10944.2745
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 1.09001 2.04705e-06
	- 4 0.945005 0
	- 5 1.00001 6.72377e-06
	- 6 109.47 0.000533523
	----------------- Step 2305000 ----- CPU = 6335.7944 (sec) ----------------
	-TotEng = -3323.1472 KinEng = 667.9493 Temp = 308.3713
	-PotEng = -3991.0965 E_bond = 2.5375 E_angle = 3.0234
	-E_dihed = 0.7150 E_impro = 0.0000 E_vdwl = 797.7351
	-E_coul = 14631.6176 E_long = -19426.7251 Press = 766.2138
	-Volume = 10921.5738
	+ 2 1.09006 7.99548e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.43166e-06
	+ 6 109.47 0.000400429
	+---------------- Step 2305000 ----- CPU = 7599.8556 (sec) ----------------
	+TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190
	+PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538
	+E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785
	+Volume = 11003.9890
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 1.08983 3.11906e-06
	- 4 0.944855 0
	- 5 0.999848 6.31413e-06
	- 6 109.47 0.000726563
	----------------- Step 2310000 ----- CPU = 6349.9681 (sec) ----------------
	-TotEng = -3325.3250 KinEng = 661.6710 Temp = 305.4728
	-PotEng = -3986.9960 E_bond = 0.4903 E_angle = 5.9643
	-E_dihed = 0.1293 E_impro = 0.0000 E_vdwl = 794.8979
	-E_coul = 14634.4730 E_long = -19422.9507 Press = 713.5382
	-Volume = 10785.9412
	+ 2 1.08992 1.90703e-06
	+ 4 0.944931 0
	+ 5 0.999929 7.02564e-06
	+ 6 109.47 0.00066118
	+---------------- Step 2310000 ----- CPU = 7616.6957 (sec) ----------------
	+TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507
	+PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415
	+E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607
	+Volume = 10931.4526
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 1.09001 2.92776e-06
	- 4 0.945013 0
	- 5 1.00001 7.34898e-06
	- 6 109.47 0.000695686
	----------------- Step 2315000 ----- CPU = 6364.1289 (sec) ----------------
	-TotEng = -3403.6128 KinEng = 644.2320 Temp = 297.4218
	-PotEng = -4047.8449 E_bond = 0.3735 E_angle = 4.7523
	-E_dihed = 0.4777 E_impro = 0.0000 E_vdwl = 769.4480
	-E_coul = 14600.9843 E_long = -19423.8807 Press = -429.1274
	-Volume = 10913.6254
	+ 2 1.08983 1.7098e-06
	+ 4 0.944854 0
	+ 5 0.999846 8.71044e-06
	+ 6 109.47 0.00060087
	+---------------- Step 2315000 ----- CPU = 7633.5183 (sec) ----------------
	+TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358
	+PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324
	+E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006
	+E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123
	+Volume = 10911.4436
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 1.09001 1.8202e-06
	- 4 0.945007 0
	- 5 1.00001 8.60048e-06
	- 6 109.47 0.000683098
	----------------- Step 2320000 ----- CPU = 6377.9742 (sec) ----------------
	-TotEng = -3240.0903 KinEng = 686.0779 Temp = 316.7407
	-PotEng = -3926.1682 E_bond = 1.3736 E_angle = 3.1225
	-E_dihed = 0.4038 E_impro = 0.0000 E_vdwl = 734.8587
	-E_coul = 14757.0747 E_long = -19423.0016 Press = 190.2228
	-Volume = 10803.7291
	+ 2 1.0899 9.5974e-07
	+ 4 0.944913 0
	+ 5 0.999911 8.25306e-06
	+ 6 109.47 0.000696874
	+---------------- Step 2320000 ----- CPU = 7650.4130 (sec) ----------------
	+TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227
	+PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017
	+E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600
	+E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840
	+Volume = 10886.4456
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 1.09011 1.20077e-06
	- 4 0.945096 0
	- 5 1.0001 4.50716e-06
	- 6 109.47 0.000427959
	----------------- Step 2325000 ----- CPU = 6392.2000 (sec) ----------------
	-TotEng = -3361.6412 KinEng = 637.6422 Temp = 294.3795
	-PotEng = -3999.2834 E_bond = 0.9764 E_angle = 2.2120
	-E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 762.5651
	-E_coul = 14655.4489 E_long = -19421.1260 Press = -189.4967
	-Volume = 11066.7636
	+ 2 1.08994 2.88023e-06
	+ 4 0.944948 0
	+ 5 0.999946 9.34567e-06
	+ 6 109.47 0.000890166
	+---------------- Step 2325000 ----- CPU = 7668.1443 (sec) ----------------
	+TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789
	+PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691
	+E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639
	+E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034
	+Volume = 10960.1550
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 1.09004 1.11284e-07
	- 4 0.945039 0
	- 5 1.00004 4.58416e-06
	- 6 109.47 0.000441207
	----------------- Step 2330000 ----- CPU = 6406.1837 (sec) ----------------
	-TotEng = -3308.9639 KinEng = 669.7528 Temp = 309.2039
	-PotEng = -3978.7166 E_bond = 0.6054 E_angle = 4.6174
	-E_dihed = 0.6080 E_impro = 0.0000 E_vdwl = 795.7009
	-E_coul = 14644.4470 E_long = -19424.6954 Press = 488.0523
	-Volume = 11030.4163
	+ 2 1.0899 9.67982e-07
	+ 4 0.944914 0
	+ 5 0.99991 3.7771e-06
	+ 6 109.47 0.000463426
	+---------------- Step 2330000 ----- CPU = 7684.8062 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377
	+PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320
	+E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440
	+E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667
	+Volume = 10960.1718
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 1.08993 9.75781e-07
	- 4 0.944938 0
	- 5 0.999936 6.143e-06
	- 6 109.47 0.00059359
	----------------- Step 2335000 ----- CPU = 6420.3095 (sec) ----------------
	-TotEng = -3413.5676 KinEng = 641.0959 Temp = 295.9739
	-PotEng = -4054.6635 E_bond = 0.4929 E_angle = 3.3752
	-E_dihed = 1.5544 E_impro = 0.0000 E_vdwl = 773.5611
	-E_coul = 14589.9714 E_long = -19423.6184 Press = -25.0754
	-Volume = 10695.7521
	+ 2 1.09005 1.49745e-06
	+ 4 0.945046 0
	+ 5 1.00005 5.07988e-06
	+ 6 109.47 0.00058337
	+---------------- Step 2335000 ----- CPU = 7702.1635 (sec) ----------------
	+TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551
	+PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155
	+E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696
	+E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268
	+Volume = 10700.9555
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 1.09 3.30094e-07
	- 4 0.945 0
	- 5 1 4.35721e-06
	- 6 109.47 0.000361972
	----------------- Step 2340000 ----- CPU = 6434.3327 (sec) ----------------
	-TotEng = -3364.4098 KinEng = 671.8632 Temp = 310.1782
	-PotEng = -4036.2730 E_bond = 0.2822 E_angle = 6.4556
	-E_dihed = 0.8645 E_impro = 0.0000 E_vdwl = 749.4501
	-E_coul = 14627.9698 E_long = -19421.2951 Press = -802.7284
	-Volume = 10993.4136
	+ 2 1.09003 3.67633e-07
	+ 4 0.945029 0
	+ 5 1.00003 3.88224e-06
	+ 6 109.47 0.000348713
	+---------------- Step 2340000 ----- CPU = 7718.8170 (sec) ----------------
	+TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288
	+PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656
	+E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593
	+E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387
	+Volume = 11036.8374
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 1.08993 1.19969e-06
	- 4 0.944942 0
	- 5 0.999941 7.92027e-06
	- 6 109.47 0.000549325
	----------------- Step 2345000 ----- CPU = 6448.0236 (sec) ----------------
	-TotEng = -3319.7174 KinEng = 653.4654 Temp = 301.6846
	-PotEng = -3973.1829 E_bond = 0.9284 E_angle = 4.2202
	-E_dihed = 0.5950 E_impro = 0.0000 E_vdwl = 749.8403
	-E_coul = 14690.6036 E_long = -19419.3704 Press = -92.6223
	-Volume = 10979.4597
	+ 2 1.09005 2.43892e-07
	+ 4 0.945046 0
	+ 5 1.00005 3.82813e-06
	+ 6 109.47 0.000410002
	+---------------- Step 2345000 ----- CPU = 7735.7562 (sec) ----------------
	+TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793
	+PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403
	+E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216
	+E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008
	+Volume = 11057.3587
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 1.08999 6.8909e-07
	- 4 0.94499 0
	- 5 0.99999 4.89606e-06
	- 6 109.47 0.000376926
	----------------- Step 2350000 ----- CPU = 6462.1673 (sec) ----------------
	-TotEng = -3248.8442 KinEng = 658.3353 Temp = 303.9328
	-PotEng = -3907.1796 E_bond = 0.2287 E_angle = 5.6228
	-E_dihed = 0.6472 E_impro = 0.0000 E_vdwl = 748.5963
	-E_coul = 14761.6680 E_long = -19423.9426 Press = 27.7943
	-Volume = 11051.9488
	+ 2 1.09008 4.61678e-07
	+ 4 0.945073 0
	+ 5 1.00008 3.84904e-06
	+ 6 109.47 0.000350841
	+---------------- Step 2350000 ----- CPU = 7751.9559 (sec) ----------------
	+TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306
	+PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247
	+E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015
	+E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180
	+Volume = 10765.0999
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 1.09006 5.99338e-07
	- 4 0.945056 0
	- 5 1.00006 5.88853e-06
	- 6 109.47 0.000509908
	----------------- Step 2355000 ----- CPU = 6476.0235 (sec) ----------------
	-TotEng = -3265.2959 KinEng = 672.1470 Temp = 310.3092
	-PotEng = -3937.4428 E_bond = 1.6704 E_angle = 12.0395
	-E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 800.4385
	-E_coul = 14668.1070 E_long = -19420.3109 Press = 1073.1204
	-Volume = 10813.9219
	+ 2 1.09016 4.44161e-07
	+ 4 0.94514 0
	+ 5 1.00015 3.77968e-06
	+ 6 109.47 0.000426588
	+---------------- Step 2355000 ----- CPU = 7768.3135 (sec) ----------------
	+TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648
	+PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520
	+E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020
	+E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660
	+Volume = 11012.9498
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 1.09005 3.29546e-06
	- 4 0.94504 0
	- 5 1.00004 6.58375e-06
	- 6 109.47 0.000676429
	----------------- Step 2360000 ----- CPU = 6490.4515 (sec) ----------------
	-TotEng = -3383.9113 KinEng = 630.3345 Temp = 291.0057
	-PotEng = -4014.2458 E_bond = 0.9669 E_angle = 6.0123
	-E_dihed = 1.3393 E_impro = 0.0000 E_vdwl = 763.3326
	-E_coul = 14638.0652 E_long = -19423.9622 Press = -565.4724
	-Volume = 11014.7685
	+ 2 1.09004 4.01336e-06
	+ 4 0.945039 0
	+ 5 1.00004 9.59861e-06
	+ 6 109.47 0.0010319
	+---------------- Step 2360000 ----- CPU = 7784.8278 (sec) ----------------
	+TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419
	+PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003
	+E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524
	+E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638
	+Volume = 11172.2516
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 1.09004 7.15959e-06
	- 4 0.945037 0
	- 5 1.00004 1.38003e-05
	- 6 109.47 0.00132636
	----------------- Step 2365000 ----- CPU = 6504.3641 (sec) ----------------
	-TotEng = -3343.8817 KinEng = 668.3997 Temp = 308.5793
	-PotEng = -4012.2815 E_bond = 0.5309 E_angle = 3.5429
	-E_dihed = 0.1053 E_impro = 0.0000 E_vdwl = 815.2020
	-E_coul = 14591.4454 E_long = -19423.1079 Press = 1274.6307
	-Volume = 10753.5980
	+ 2 1.08988 6.67315e-06
	+ 4 0.944901 0
	+ 5 0.999893 8.80395e-06
	+ 6 109.47 0.00102701
	+---------------- Step 2365000 ----- CPU = 7801.1893 (sec) ----------------
	+TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815
	+PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562
	+E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748
	+E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564
	+Volume = 10898.2362
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 1.08995 7.22025e-07
	- 4 0.94496 0
	- 5 0.999958 4.46522e-06
	- 6 109.47 0.000423174
	----------------- Step 2370000 ----- CPU = 6518.4472 (sec) ----------------
	-TotEng = -3402.2407 KinEng = 650.6366 Temp = 300.3786
	-PotEng = -4052.8773 E_bond = 0.3623 E_angle = 4.7182
	-E_dihed = 0.4689 E_impro = 0.0000 E_vdwl = 754.4029
	-E_coul = 14612.5865 E_long = -19425.4161 Press = -143.8644
	-Volume = 10703.1364
	+ 2 1.08999 8.77792e-07
	+ 4 0.94499 0
	+ 5 0.99999 3.47679e-06
	+ 6 109.47 0.000391494
	+---------------- Step 2370000 ----- CPU = 7817.8697 (sec) ----------------
	+TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068
	+PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076
	+E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808
	+E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137
	+Volume = 11036.1177
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 1.09005 3.42834e-07
	- 4 0.945041 0
	- 5 1.00004 3.94918e-06
	- 6 109.47 0.000377761
	----------------- Step 2375000 ----- CPU = 6532.8538 (sec) ----------------
	-TotEng = -3352.5621 KinEng = 682.9705 Temp = 315.3061
	-PotEng = -4035.5326 E_bond = 1.2683 E_angle = 4.5388
	-E_dihed = 0.2481 E_impro = 0.0000 E_vdwl = 780.8982
	-E_coul = 14603.8895 E_long = -19426.3755 Press = 133.5115
	-Volume = 10863.5178
	+ 2 1.0899 1.50355e-06
	+ 4 0.944909 0
	+ 5 0.999905 3.76658e-06
	+ 6 109.47 0.000383507
	+---------------- Step 2375000 ----- CPU = 7834.5548 (sec) ----------------
	+TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067
	+PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427
	+E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734
	+Volume = 11078.9119
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 1.09005 8.7821e-07
	- 4 0.945046 0
	- 5 1.00005 4.49839e-06
	- 6 109.47 0.000374043
	----------------- Step 2380000 ----- CPU = 6546.5455 (sec) ----------------
	-TotEng = -3415.4615 KinEng = 634.6268 Temp = 292.9874
	-PotEng = -4050.0884 E_bond = 1.6237 E_angle = 4.8731
	-E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 852.3755
	-E_coul = 14514.0113 E_long = -19423.5489 Press = 1390.4032
	-Volume = 10681.3968
	+ 2 1.08992 7.64164e-07
	+ 4 0.944928 0
	+ 5 0.999925 5.78322e-06
	+ 6 109.47 0.000703636
	+---------------- Step 2380000 ----- CPU = 7849.5714 (sec) ----------------
	+TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883
	+PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266
	+E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263
	+E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572
	+Volume = 10921.6045
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 1.08987 8.01185e-07
	- 4 0.944892 0
	- 5 0.999886 4.43498e-06
	- 6 109.47 0.000372548
	----------------- Step 2385000 ----- CPU = 6560.3340 (sec) ----------------
	-TotEng = -3362.1326 KinEng = 641.0151 Temp = 295.9366
	-PotEng = -4003.1477 E_bond = 0.7477 E_angle = 2.2048
	-E_dihed = 0.4838 E_impro = 0.0000 E_vdwl = 744.0323
	-E_coul = 14672.6484 E_long = -19423.2647 Press = -173.3037
	-Volume = 10737.0154
	+ 2 1.09002 6.24492e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.97756e-06
	+ 6 109.47 0.000448533
	+---------------- Step 2385000 ----- CPU = 7864.7464 (sec) ----------------
	+TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363
	+PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776
	+E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969
	+E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451
	+Volume = 10929.3402
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 1.08998 3.01261e-06
	- 4 0.944983 0
	- 5 0.999983 6.84358e-06
	- 6 109.47 0.000615977
	----------------- Step 2390000 ----- CPU = 6573.8597 (sec) ----------------
	-TotEng = -3302.5056 KinEng = 653.8627 Temp = 301.8680
	-PotEng = -3956.3683 E_bond = 0.0098 E_angle = 3.5470
	-E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 731.2423
	-E_coul = 14730.1540 E_long = -19422.0390 Press = -546.2636
	-Volume = 11235.3671
	+ 2 1.09003 2.14587e-06
	+ 4 0.945026 0
	+ 5 1.00003 8.09459e-06
	+ 6 109.47 0.000694253
	+---------------- Step 2390000 ----- CPU = 7880.2377 (sec) ----------------
	+TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545
	+PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365
	+E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342
	+E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252
	+Volume = 11064.3018
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 1.08998 1.33155e-06
	- 4 0.944983 1.44329e-15
	- 5 0.999984 4.44327e-06
	- 6 109.47 0.000506105
	----------------- Step 2395000 ----- CPU = 6586.8780 (sec) ----------------
	-TotEng = -3368.5172 KinEng = 641.4416 Temp = 296.1335
	-PotEng = -4009.9588 E_bond = 0.4295 E_angle = 4.5963
	-E_dihed = 0.1425 E_impro = 0.0000 E_vdwl = 765.9822
	-E_coul = 14643.0405 E_long = -19424.1498 Press = -274.7630
	-Volume = 11021.5048
	+ 2 1.0899 2.21582e-07
	+ 4 0.944916 0
	+ 5 0.999912 4.3312e-06
	+ 6 109.47 0.000350865
	+---------------- Step 2395000 ----- CPU = 7895.4394 (sec) ----------------
	+TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837
	+PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349
	+E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128
	+E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524
	+Volume = 11286.3160
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 1.08996 1.02019e-06
	- 4 0.944964 0
	- 5 0.999962 4.80035e-06
	- 6 109.47 0.000399291
	----------------- Step 2400000 ----- CPU = 6599.7825 (sec) ----------------
	-TotEng = -3328.2863 KinEng = 656.8808 Temp = 303.2613
	-PotEng = -3985.1671 E_bond = 0.4449 E_angle = 1.8205
	-E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 789.6982
	-E_coul = 14644.6280 E_long = -19422.3705 Press = 624.3920
	-Volume = 10937.4396
	+ 2 1.09006 1.63263e-06
	+ 4 0.945049 0
	+ 5 1.00005 6.99652e-06
	+ 6 109.47 0.000551527
	+---------------- Step 2400000 ----- CPU = 7911.1693 (sec) ----------------
	+TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139
	+PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489
	+E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280
	+Volume = 10965.0593
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 1.08995 1.00941e-06
	- 4 0.94496 0
	- 5 0.999959 3.8285e-06
	- 6 109.47 0.000362241
	----------------- Step 2405000 ----- CPU = 6613.6615 (sec) ----------------
	-TotEng = -3390.4484 KinEng = 665.6512 Temp = 307.3104
	-PotEng = -4056.0996 E_bond = 0.6993 E_angle = 3.2143
	-E_dihed = 1.0604 E_impro = 0.0000 E_vdwl = 813.3595
	-E_coul = 14552.2708 E_long = -19426.7039 Press = 568.4693
	-Volume = 10736.8631
	+ 2 1.08992 1.67244e-06
	+ 4 0.944934 0
	+ 5 0.999932 1.04096e-05
	+ 6 109.47 0.000904696
	+---------------- Step 2405000 ----- CPU = 7928.0180 (sec) ----------------
	+TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119
	+PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098
	+E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900
	+E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014
	+Volume = 10917.7040
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 1.09002 2.18118e-07
	- 4 0.945017 0
	- 5 1.00002 5.29654e-06
	- 6 109.47 0.000485747
	----------------- Step 2410000 ----- CPU = 6627.6523 (sec) ----------------
	-TotEng = -3346.6558 KinEng = 643.8068 Temp = 297.2255
	-PotEng = -3990.4626 E_bond = 1.9885 E_angle = 5.8473
	-E_dihed = 0.7932 E_impro = 0.0000 E_vdwl = 814.1264
	-E_coul = 14611.6333 E_long = -19424.8513 Press = 1342.5929
	-Volume = 10728.7180
	+ 2 1.08993 1.49739e-06
	+ 4 0.944937 0
	+ 5 0.999934 5.9177e-06
	+ 6 109.47 0.00045783
	+---------------- Step 2410000 ----- CPU = 7944.7302 (sec) ----------------
	+TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050
	+PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827
	+E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708
	+E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462
	+Volume = 10827.0818
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 1.08987 3.60001e-06
	- 4 0.944884 0
	- 5 0.999878 6.64115e-06
	- 6 109.47 0.000691271
	----------------- Step 2415000 ----- CPU = 6642.2264 (sec) ----------------
	-TotEng = -3315.4909 KinEng = 666.1382 Temp = 307.5352
	-PotEng = -3981.6291 E_bond = 0.5677 E_angle = 5.5353
	-E_dihed = 0.2041 E_impro = 0.0000 E_vdwl = 735.3411
	-E_coul = 14699.6034 E_long = -19422.8807 Press = -733.6592
	-Volume = 11007.1719
	+ 2 1.0901 1.60651e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.18409e-05
	+ 6 109.47 0.000792685
	+---------------- Step 2415000 ----- CPU = 7961.4345 (sec) ----------------
	+TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051
	+PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072
	+E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729
	+E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530
	+Volume = 10976.2561
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 1.0899 8.87213e-06
	- 4 0.944918 0
	- 5 0.999912 9.48557e-06
	- 6 109.47 0.00112953
	----------------- Step 2420000 ----- CPU = 6656.6104 (sec) ----------------
	-TotEng = -3314.5590 KinEng = 665.6613 Temp = 307.3150
	-PotEng = -3980.2203 E_bond = 0.4376 E_angle = 3.9316
	-E_dihed = 1.0586 E_impro = 0.0000 E_vdwl = 708.6212
	-E_coul = 14728.6159 E_long = -19422.8852 Press = -982.5112
	-Volume = 10907.5629
	+ 2 1.09007 2.63366e-07
	+ 4 0.945064 0
	+ 5 1.00007 5.40119e-06
	+ 6 109.47 0.000357236
	+---------------- Step 2420000 ----- CPU = 7978.0479 (sec) ----------------
	+TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975
	+PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945
	+E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778
	+Volume = 10908.3348
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 1.08995 2.98548e-06
	- 4 0.944953 0
	- 5 0.999952 1.08285e-05
	- 6 109.47 0.000901051
	----------------- Step 2425000 ----- CPU = 6670.2753 (sec) ----------------
	-TotEng = -3290.8747 KinEng = 655.8713 Temp = 302.7953
	-PotEng = -3946.7460 E_bond = 0.1685 E_angle = 6.3146
	-E_dihed = 0.2044 E_impro = 0.0000 E_vdwl = 784.7728
	-E_coul = 14685.7170 E_long = -19423.9234 Press = 819.1515
	-Volume = 11010.9945
	+ 2 1.09012 9.79231e-08
	+ 4 0.945108 0
	+ 5 1.00012 3.3352e-06
	+ 6 109.47 0.000368694
	+---------------- Step 2425000 ----- CPU = 7995.2433 (sec) ----------------
	+TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577
	+PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977
	+E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073
	+E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108
	+Volume = 10882.1481
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 1.09 2.05953e-06
	- 4 0.945001 0
	- 5 1 9.45619e-06
	- 6 109.47 0.000747006
	----------------- Step 2430000 ----- CPU = 6683.9688 (sec) ----------------
	-TotEng = -3394.1807 KinEng = 657.6970 Temp = 303.6382
	-PotEng = -4051.8778 E_bond = 0.5266 E_angle = 6.9015
	-E_dihed = 2.1283 E_impro = 0.0000 E_vdwl = 810.8986
	-E_coul = 14548.9181 E_long = -19421.2510 Press = 297.8319
	-Volume = 10974.9943
	+ 2 1.09004 1.93926e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.08662e-06
	+ 6 109.47 0.000510297
	+---------------- Step 2430000 ----- CPU = 8012.6214 (sec) ----------------
	+TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051
	+PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133
	+E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360
	+E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155
	+Volume = 10953.7842
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 1.08988 1.25623e-06
	- 4 0.944898 0
	- 5 0.999893 5.86155e-06
	- 6 109.47 0.00046705
	----------------- Step 2435000 ----- CPU = 6697.7624 (sec) ----------------
	-TotEng = -3341.4202 KinEng = 670.4814 Temp = 309.5403
	-PotEng = -4011.9017 E_bond = 1.6073 E_angle = 5.7196
	-E_dihed = 1.2866 E_impro = 0.0000 E_vdwl = 713.7500
	-E_coul = 14690.9439 E_long = -19425.2091 Press = -1382.3209
	-Volume = 11006.9211
	+ 2 1.08995 2.68157e-06
	+ 4 0.944958 0
	+ 5 0.999957 6.91952e-06
	+ 6 109.47 0.000832026
	+---------------- Step 2435000 ----- CPU = 8029.8833 (sec) ----------------
	+TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847
	+PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969
	+E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436
	+E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034
	+Volume = 10989.7902
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 1.09009 1.41602e-06
	- 4 0.945078 0
	- 5 1.00008 4.56267e-06
	- 6 109.47 0.000610558
	----------------- Step 2440000 ----- CPU = 6710.9677 (sec) ----------------
	-TotEng = -3230.4587 KinEng = 685.2121 Temp = 316.3410
	-PotEng = -3915.6708 E_bond = 0.1760 E_angle = 3.3099
	-E_dihed = 0.1790 E_impro = 0.0000 E_vdwl = 710.9823
	-E_coul = 14795.3486 E_long = -19425.6665 Press = -508.5925
	-Volume = 11144.6824
	+ 2 1.08999 1.2868e-06
	+ 4 0.944989 0
	+ 5 0.999989 8.02105e-06
	+ 6 109.47 0.000782924
	+---------------- Step 2440000 ----- CPU = 8047.1029 (sec) ----------------
	+TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299
	+PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599
	+E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143
	+E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912
	+Volume = 11245.9545
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 1.09003 1.69485e-06
	- 4 0.945029 0
	- 5 1.00003 7.053e-06
	- 6 109.47 0.00061847
	----------------- Step 2445000 ----- CPU = 6724.3137 (sec) ----------------
	-TotEng = -3361.3104 KinEng = 645.0763 Temp = 297.8116
	-PotEng = -4006.3868 E_bond = 0.5290 E_angle = 2.8748
	-E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 794.4595
	-E_coul = 14619.7668 E_long = -19424.1484 Press = 444.3685
	-Volume = 10890.4868
	+ 2 1.09001 1.14245e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.90532e-06
	+ 6 109.47 0.00036211
	+---------------- Step 2445000 ----- CPU = 8064.3811 (sec) ----------------
	+TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869
	+PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572
	+E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705
	+E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090
	+Volume = 10892.4263
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 1.09012 8.38042e-07
	- 4 0.945104 0
	- 5 1.00011 5.54423e-06
	- 6 109.47 0.00042168
	----------------- Step 2450000 ----- CPU = 6738.2580 (sec) ----------------
	-TotEng = -3395.4433 KinEng = 610.4982 Temp = 281.8479
	-PotEng = -4005.9415 E_bond = 0.5240 E_angle = 6.2299
	-E_dihed = 0.0986 E_impro = 0.0000 E_vdwl = 807.6162
	-E_coul = 14603.5988 E_long = -19424.0090 Press = 904.4746
	-Volume = 10708.0410
	+ 2 1.09005 1.09593e-06
	+ 4 0.945045 0
	+ 5 1.00005 5.78459e-06
	+ 6 109.47 0.00044433
	+---------------- Step 2450000 ----- CPU = 8081.5269 (sec) ----------------
	+TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066
	+PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531
	+E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807
	+E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310
	+Volume = 11016.0470
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 1.09004 1.45235e-06
	- 4 0.945036 0
	- 5 1.00004 4.86132e-06
	- 6 109.47 0.000592806
	----------------- Step 2455000 ----- CPU = 6752.0347 (sec) ----------------
	-TotEng = -3309.9286 KinEng = 629.7923 Temp = 290.7554
	-PotEng = -3939.7209 E_bond = 0.4842 E_angle = 4.3962
	-E_dihed = 0.1769 E_impro = 0.0000 E_vdwl = 727.2508
	-E_coul = 14751.3912 E_long = -19423.4201 Press = -365.6890
	-Volume = 10974.8005
	+ 2 1.09004 4.00279e-06
	+ 4 0.945033 0
	+ 5 1.00003 9.21636e-06
	+ 6 109.47 0.00104712
	+---------------- Step 2455000 ----- CPU = 8098.2557 (sec) ----------------
	+TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791
	+PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848
	+E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760
	+E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603
	+Volume = 11124.1550
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 1.09007 2.77296e-07
	- 4 0.945059 0
	- 5 1.00006 3.83379e-06
	- 6 109.47 0.000351101
	----------------- Step 2460000 ----- CPU = 6765.9984 (sec) ----------------
	-TotEng = -3308.7409 KinEng = 643.6975 Temp = 297.1750
	-PotEng = -3952.4384 E_bond = 0.4737 E_angle = 4.1122
	-E_dihed = 0.2493 E_impro = 0.0000 E_vdwl = 770.3448
	-E_coul = 14695.5009 E_long = -19423.1192 Press = 583.3914
	-Volume = 10841.4128
	+ 2 1.09008 1.94579e-06
	+ 4 0.945069 0
	+ 5 1.00007 9.13087e-06
	+ 6 109.47 0.000666893
	+---------------- Step 2460000 ----- CPU = 8115.2080 (sec) ----------------
	+TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913
	+PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136
	+E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711
	+Volume = 11059.8670
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 1.08992 1.52035e-06
	- 4 0.944927 0
	- 5 0.999925 5.44276e-06
	- 6 109.47 0.000470902
	----------------- Step 2465000 ----- CPU = 6780.3326 (sec) ----------------
	-TotEng = -3383.0179 KinEng = 648.5830 Temp = 299.4305
	-PotEng = -4031.6009 E_bond = 0.2230 E_angle = 4.9324
	-E_dihed = 1.1486 E_impro = 0.0000 E_vdwl = 749.5942
	-E_coul = 14637.4885 E_long = -19424.9876 Press = -801.1406
	-Volume = 10963.1029
	+ 2 1.08991 1.95549e-06
	+ 4 0.944925 0
	+ 5 0.999922 1.02331e-05
	+ 6 109.47 0.00132836
	+---------------- Step 2465000 ----- CPU = 8132.3133 (sec) ----------------
	+TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033
	+PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375
	+E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999
	+E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505
	+Volume = 10728.2922
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 1.09003 6.37676e-07
	- 4 0.945026 0
	- 5 1.00003 4.77564e-06
	- 6 109.47 0.000392248
	----------------- Step 2470000 ----- CPU = 6794.8381 (sec) ----------------
	-TotEng = -3382.6447 KinEng = 653.4786 Temp = 301.6906
	-PotEng = -4036.1233 E_bond = 0.6505 E_angle = 5.1499
	-E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 744.0784
	-E_coul = 14637.5871 E_long = -19423.9894 Press = -648.4745
	-Volume = 10729.7872
	+ 2 1.08995 1.44445e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.35068e-06
	+ 6 109.47 0.000682224
	+---------------- Step 2470000 ----- CPU = 8149.4243 (sec) ----------------
	+TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267
	+PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979
	+E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710
	+E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376
	+Volume = 10738.6902
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 1.0899 1.496e-06
	- 4 0.94491 0
	- 5 0.999906 4.02814e-06
	- 6 109.47 0.000417309
	----------------- Step 2475000 ----- CPU = 6808.6090 (sec) ----------------
	-TotEng = -3396.8588 KinEng = 616.9005 Temp = 284.8037
	-PotEng = -4013.7593 E_bond = 2.2160 E_angle = 3.3598
	-E_dihed = 0.0233 E_impro = 0.0000 E_vdwl = 748.7115
	-E_coul = 14655.3202 E_long = -19423.3901 Press = -479.2047
	-Volume = 10857.9403
	+ 2 1.08989 3.74968e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.47089e-06
	+ 6 109.47 0.000383876
	+---------------- Step 2475000 ----- CPU = 8166.5004 (sec) ----------------
	+TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295
	+PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287
	+E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382
	+E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152
	+Volume = 10784.7593
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 1.09006 7.28273e-07
	- 4 0.945048 0
	- 5 1.00005 6.97354e-06
	- 6 109.47 0.000732675
	----------------- Step 2480000 ----- CPU = 6822.4019 (sec) ----------------
	-TotEng = -3328.7333 KinEng = 646.2953 Temp = 298.3743
	-PotEng = -3975.0286 E_bond = 2.9549 E_angle = 3.5633
	-E_dihed = 0.3895 E_impro = 0.0000 E_vdwl = 781.9285
	-E_coul = 14658.6349 E_long = -19422.4997 Press = 554.8637
	-Volume = 10950.8006
	+ 2 1.08998 3.73106e-07
	+ 4 0.944986 0
	+ 5 0.999986 4.70214e-06
	+ 6 109.47 0.000383575
	+---------------- Step 2480000 ----- CPU = 8183.1388 (sec) ----------------
	+TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405
	+PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163
	+E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293
	+E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791
	+Volume = 11248.6992
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 1.09003 2.11806e-07
	- 4 0.945027 0
	- 5 1.00003 3.60205e-06
	- 6 109.47 0.000367482
	----------------- Step 2485000 ----- CPU = 6836.2402 (sec) ----------------
	-TotEng = -3354.6155 KinEng = 673.9827 Temp = 311.1567
	-PotEng = -4028.5982 E_bond = 0.0361 E_angle = 4.3027
	-E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 838.7679
	-E_coul = 14552.8280 E_long = -19424.8349 Press = 1210.9086
	-Volume = 10946.3653
	+ 2 1.09004 3.71562e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.23622e-05
	+ 6 109.47 0.00105067
	+---------------- Step 2485000 ----- CPU = 8199.9814 (sec) ----------------
	+TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454
	+PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512
	+E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012
	+E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764
	+Volume = 10606.7760
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 1.09005 5.96414e-07
	- 4 0.945046 0
	- 5 1.00005 5.47831e-06
	- 6 109.47 0.000450835
	----------------- Step 2490000 ----- CPU = 6850.0682 (sec) ----------------
	-TotEng = -3397.9243 KinEng = 631.6536 Temp = 291.6147
	-PotEng = -4029.5779 E_bond = 0.0371 E_angle = 3.3497
	-E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 747.6126
	-E_coul = 14640.7369 E_long = -19421.6077 Press = -413.1718
	-Volume = 10782.5077
	+ 2 1.09003 1.64952e-06
	+ 4 0.94503 0
	+ 5 1.00003 4.7441e-06
	+ 6 109.47 0.000412265
	+---------------- Step 2490000 ----- CPU = 8216.6657 (sec) ----------------
	+TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976
	+PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422
	+E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283
	+E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018
	+Volume = 11011.1773
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 1.09 2.90146e-07
	- 4 0.945004 0
	- 5 1 4.25594e-06
	- 6 109.47 0.000447014
	----------------- Step 2495000 ----- CPU = 6863.3832 (sec) ----------------
	-TotEng = -3288.0275 KinEng = 662.8372 Temp = 306.0112
	-PotEng = -3950.8647 E_bond = 0.1038 E_angle = 6.7147
	-E_dihed = 1.3297 E_impro = 0.0000 E_vdwl = 728.9306
	-E_coul = 14733.4059 E_long = -19421.3494 Press = -1001.7130
	-Volume = 11187.4222
	+ 2 1.09002 4.36315e-07
	+ 4 0.945014 0
	+ 5 1.00002 3.59312e-06
	+ 6 109.47 0.000376437
	+---------------- Step 2495000 ----- CPU = 8233.7625 (sec) ----------------
	+TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255
	+PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780
	+E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552
	+Volume = 11198.0001
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 1.08998 3.62677e-07
	- 4 0.944984 0
	- 5 0.999984 5.57084e-06
	- 6 109.47 0.000347641
	----------------- Step 2500000 ----- CPU = 6877.1750 (sec) ----------------
	-TotEng = -3355.9425 KinEng = 679.4473 Temp = 313.6796
	-PotEng = -4035.3898 E_bond = 0.0618 E_angle = 4.6781
	-E_dihed = 1.2120 E_impro = 0.0000 E_vdwl = 810.4631
	-E_coul = 14573.1158 E_long = -19424.9206 Press = 516.1140
	-Volume = 10899.9759
	-Loop time of 6877.18 on 8 procs for 2500000 steps with 1090 atoms
	-
	-Pair time (%) = 3609.53 (52.4856)
	-Bond time (%) = 9.29917 (0.135218)
	-Kspce time (%) = 1266.11 (18.4103)
	-Neigh time (%) = 491.846 (7.15186)
	-Comm time (%) = 638.23 (9.28041)
	-Outpt time (%) = 0.227575 (0.00330914)
	-Other time (%) = 861.941 (12.5334)
	+ 2 1.09009 2.55328e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.89337e-06
	+ 6 109.47 0.000390604
	+---------------- Step 2500000 ----- CPU = 8250.4717 (sec) ----------------
	+TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761
	+PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762
	+E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643
	+E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831
	+Volume = 10840.7313
	+Loop time of 8250.47 on 6 procs for 2500000 steps with 1090 atoms

	-FFT time (% of Kspce) = 170.286 (13.4496)
	-FFT Gflps 3d (1d only) = 3.78239 53.1502
	+Pair time (%) = 4671.19 (56.6173)
	+Bond time (%) = 13.5745 (0.16453)
	+Kspce time (%) = 1265.29 (15.336)
	+Neigh time (%) = 689.069 (8.35188)
	+Comm time (%) = 581.819 (7.05194)
	+Outpt time (%) = 0.104042 (0.00126105)
	+Other time (%) = 1029.42 (12.4771)

	-Nlocal: 136.25 ave 146 max 125 min
	-Histogram: 2 0 1 0 1 0 1 0 0 3
	-Nghost: 4178 ave 4297 max 4069 min
	-Histogram: 2 0 0 1 0 3 0 0 1 1
	-Neighs: 49252.6 ave 54792 max 44129 min
	-Histogram: 1 0 0 3 0 2 1 0 0 1
	+Nlocal: 181.667 ave 196 max 170 min
	+Histogram: 1 1 1 0 0 1 1 0 0 1
	+Nghost: 4924.67 ave 4990 max 4854 min
	+Histogram: 1 1 0 0 0 1 1 1 0 1
	+Neighs: 66098.7 ave 70380 max 62265 min
	+Histogram: 1 0 1 1 1 0 0 0 1 1

	-Total # of neighbors = 394021
	-Ave neighs/atom = 361.487
	+Total # of neighbors = 396592
	+Ave neighs/atom = 363.846
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 206293
	-Dangerous builds = 33155
	+Neighbor list builds = 206217
	+Dangerous builds = 32815

	write_restart restart.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267677
	+ G vector (1/distance) = 0.26783
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0259077
	- estimated relative force accuracy = 7.80203e-05
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267677
	+ G vector (1/distance) = 0.26783
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0259077
	- estimated relative force accuracy = 7.80203e-05
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
	index bb99cd5be..ed0cb2974 100644
	--- a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
	+++ b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.0627079 0.900432
	-250000 0.0574303 0.908483
	-375000 0.0448627 0.92783
	-500000 0.0354542 0.942565
	-625000 0.0262361 0.957186
	-750000 0.0191283 0.968602
	-875000 0.0143646 0.976313
	-1000000 0.0119458 0.980266
	-1125000 0.0101314 0.983245
	-1250000 0.00746224 0.987643
	-1375000 0.00571069 0.990536
	-1500000 0.00391978 0.9935
	-1625000 0.00247309 0.995906
	-1750000 0.00100795 0.998349
	-1875000 -0.000337302 1.0006
	-2000000 -0.00185 1.00313
	-2125000 -0.00317507 1.00536
	-2250000 -0.00454804 1.00768
	-2375000 -0.00589512 1.00995
	-2500000 -0.00702757 1.01187
	+125000 0.0632017 0.899723
	+250000 0.0561376 0.910429
	+375000 0.0471384 0.924277
	+500000 0.0349153 0.943416
	+625000 0.0244399 0.960071
	+750000 0.019451 0.968073
	+875000 0.0134728 0.977767
	+1000000 0.011723 0.980628
	+1125000 0.00945656 0.984351
	+1250000 0.00790634 0.986905
	+1375000 0.00564311 0.990642
	+1500000 0.00376572 0.993753
	+1625000 0.00238483 0.996053
	+1750000 0.00085649 0.9986
	+1875000 -0.000515888 1.0009
	+2000000 -0.00151569 1.00257
	+2125000 -0.00325174 1.00549
	+2250000 -0.00472612 1.00798
	+2375000 -0.00578231 1.00976
	+2500000 -0.00729864 1.01233
	diff --git a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
	index 568b55a86..13d710b50 100644
	--- a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
	+++ b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
	@@ -1,142 +1,142 @@
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.1.lmp
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # CO-C CO-C
	pair_coeff 1 2 none # CO-C CD-
	pair_coeff 1 3 none # CO-C HD-
	pair_coeff 1 4 none # CO-C H1-H
	pair_coeff 1 5 none # CO-C OH-D
	pair_coeff 1 6 none # CO-C HO-D
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	pair_coeff 2 2 none # CD- CD-
	pair_coeff 2 3 none # CD- HD-
	pair_coeff 2 4 none # CD- H1-H
	pair_coeff 2 5 none # CD- OH-D
	pair_coeff 2 6 none # CD- HO-D
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	pair_coeff 3 3 none # HD- HD-
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	pair_coeff 3 5 none # HD- OH-D
	pair_coeff 3 6 none # HD- HO-D
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	pair_coeff 4 4 none # H1-H H1-H
	pair_coeff 4 5 none # H1-H OH-D
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	pair_coeff 5 5 none # OH-D OH-D
	pair_coeff 5 6 none # OH-D HO-D
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	pair_coeff 6 6 none # HO-D HO-D
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500

	run 250000
	reset_timestep 0


	variable lambda equal ramp(1.0,0.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	fix fADAPT all adapt/fep 125000 &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	atom charge 1 v_q1 &
	atom charge 2 v_q2 &
	atom charge 3 v_q3 &
	atom charge 4 v_q4 &
	atom charge 5 v_q5 &
	atom charge 6 v_q6 &
	after yes

	variable dlambda equal -0.002
	variable minusdl equal 0.002
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	atom charge 1 v_dq1 &
	atom charge 2 v_dq2 &
	atom charge 3 v_dq3 &
	atom charge 4 v_dq4 &
	atom charge 5 v_dq5 &
	atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}

	write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fdti10/log.lammps b/examples/USER/fep/CC-CO/fdti10/log.lammps
	index c53f41411..bc6b821e3 100644
	--- a/examples/USER/fep/CC-CO/fdti10/log.lammps
	+++ b/examples/USER/fep/CC-CO/fdti10/log.lammps
	@@ -1,6319 +1,6321 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.1.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	1 = max bonds/atom
	+ scanning angles ...
	10 = max angles/atom
	+ scanning dihedrals ...
	12 = max dihedrals/atom
	- orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	- 1090 atoms
	+ reading bonds ...
	729 bonds
	+ reading angles ...
	377 angles
	+ reading dihedrals ...
	16 dihedrals
	5 = max # of 1-2 neighbors
	4 = max # of 1-3 neighbors
	8 = max # of 1-4 neighbors
	9 = max # of special neighbors
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # CO-C CO-C
	pair_coeff 1 2 none # CO-C CD-
	pair_coeff 1 3 none # CO-C HD-
	pair_coeff 1 4 none # CO-C H1-H
	pair_coeff 1 5 none # CO-C OH-D
	pair_coeff 1 6 none # CO-C HO-D
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	pair_coeff 2 2 none # CD- CD-
	pair_coeff 2 3 none # CD- HD-
	pair_coeff 2 4 none # CD- H1-H
	pair_coeff 2 5 none # CD- OH-D
	pair_coeff 2 6 none # CD- HO-D
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	pair_coeff 3 3 none # HD- HD-
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	pair_coeff 3 5 none # HD- OH-D
	pair_coeff 3 6 none # HD- HO-D
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	pair_coeff 4 4 none # H1-H H1-H
	pair_coeff 4 5 none # H1-H OH-D
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	pair_coeff 5 5 none # OH-D OH-D
	pair_coeff 5 6 none # OH-D HO-D
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	pair_coeff 6 6 none # HO-D HO-D
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	1 = # of size 2 clusters
	0 = # of size 3 clusters
	2 = # of size 4 clusters
	360 = # of frozen angles

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 1 500

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270213
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0169285
	estimated relative force accuracy = 5.09797e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 1.09 4.99625e-06
	4 0.945001 0
	5 1 1.58341e-05
	6 109.47 0.0012593
	-Memory usage per processor = 9.53747 Mbytes
	+Memory usage per processor = 8.7571 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872
	PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
	E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
	-E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990
	+E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.08998 1.55203e-07
	- 4 0.944979 0
	- 5 0.999978 4.89533e-06
	- 6 109.47 0.000421376
	----------------- Step 5000 ----- CPU = 12.9245 (sec) ----------------
	-TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317
	-PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699
	-E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963
	-E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960
	-Volume = 11087.1286
	+ 2 1.09004 1.14114e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.56853e-06
	+ 6 109.47 0.000374186
	+---------------- Step 5000 ----- CPU = 16.7965 (sec) ----------------
	+TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496
	+PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392
	+E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160
	+E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204
	+Volume = 10912.0286
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09003 1.53239e-06
	- 4 0.945028 0
	- 5 1.00003 5.36239e-06
	- 6 109.47 0.000435909
	----------------- Step 10000 ----- CPU = 26.3317 (sec) ----------------
	-TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990
	-PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609
	-E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138
	-E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857
	-Volume = 11122.4632
	+ 2 1.09001 1.37824e-06
	+ 4 0.945008 0
	+ 5 1.00001 5.50137e-06
	+ 6 109.47 0.000541084
	+---------------- Step 10000 ----- CPU = 34.2396 (sec) ----------------
	+TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176
	+PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829
	+E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629
	+E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928
	+Volume = 10808.1035
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09013 6.02464e-07
	- 4 0.945114 0
	- 5 1.00012 6.10861e-06
	- 6 109.47 0.000626799
	----------------- Step 15000 ----- CPU = 40.6035 (sec) ----------------
	-TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160
	-PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781
	-E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619
	-E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799
	-Volume = 11017.9983
	+ 2 1.09004 2.04066e-06
	+ 4 0.945034 0
	+ 5 1.00004 7.55143e-06
	+ 6 109.47 0.00056449
	+---------------- Step 15000 ----- CPU = 51.7257 (sec) ----------------
	+TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236
	+PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020
	+E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618
	+E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445
	+Volume = 10924.5987
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08996 6.9901e-07
	- 4 0.944969 0
	- 5 0.999968 5.19639e-06
	- 6 109.47 0.000464438
	----------------- Step 20000 ----- CPU = 54.5168 (sec) ----------------
	-TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978
	-PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706
	-E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447
	-E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673
	-Volume = 10905.2641
	+ 2 1.08997 1.17664e-07
	+ 4 0.944976 0
	+ 5 0.999976 4.90604e-06
	+ 6 109.47 0.000396653
	+---------------- Step 20000 ----- CPU = 69.3604 (sec) ----------------
	+TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011
	+PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054
	+E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341
	+E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047
	+Volume = 11134.1884
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.08999 8.31898e-07
	- 4 0.944994 0
	- 5 0.999995 5.24414e-06
	- 6 109.47 0.000505141
	----------------- Step 25000 ----- CPU = 68.6490 (sec) ----------------
	-TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397
	-PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551
	-E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570
	-E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818
	-Volume = 10858.5036
	+ 2 1.09007 3.25829e-07
	+ 4 0.945061 0
	+ 5 1.00007 5.56446e-06
	+ 6 109.47 0.000403311
	+---------------- Step 25000 ----- CPU = 86.8277 (sec) ----------------
	+TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434
	+PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001
	+E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467
	+E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551
	+Volume = 10909.6977
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.0901 1.15058e-06
	- 4 0.945085 0
	- 5 1.00009 9.92902e-06
	- 6 109.47 0.000580593
	----------------- Step 30000 ----- CPU = 82.4860 (sec) ----------------
	-TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106
	-PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064
	-E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098
	-E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168
	-Volume = 11257.3218
	+ 2 1.09005 5.07508e-07
	+ 4 0.945047 0
	+ 5 1.00005 6.3311e-06
	+ 6 109.47 0.000580825
	+---------------- Step 30000 ----- CPU = 104.2263 (sec) ----------------
	+TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913
	+PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444
	+E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287
	+E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808
	+Volume = 10977.6640
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08993 3.95473e-07
	- 4 0.944942 1.66533e-15
	- 5 0.999939 4.14112e-06
	- 6 109.47 0.000451673
	----------------- Step 35000 ----- CPU = 96.5788 (sec) ----------------
	-TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797
	-PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661
	-E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219
	-E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285
	-Volume = 10906.6112
	+ 2 1.08995 3.077e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.92791e-05
	+ 6 109.47 0.00167988
	+---------------- Step 35000 ----- CPU = 121.6945 (sec) ----------------
	+TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421
	+PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982
	+E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501
	+E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203
	+Volume = 11128.4329
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08995 1.6058e-06
	- 4 0.944957 0
	- 5 0.999956 1.07313e-05
	- 6 109.47 0.00115931
	----------------- Step 40000 ----- CPU = 111.9595 (sec) ----------------
	-TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040
	-PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456
	-E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662
	-E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098
	-Volume = 10963.8694
	+ 2 1.09005 1.69232e-07
	+ 4 0.945045 0
	+ 5 1.00005 4.55912e-06
	+ 6 109.47 0.000448454
	+---------------- Step 40000 ----- CPU = 139.1039 (sec) ----------------
	+TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263
	+PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422
	+E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892
	+E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474
	+Volume = 10888.8417
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08998 1.04599e-06
	- 4 0.944986 0
	- 5 0.999986 5.35186e-06
	- 6 109.47 0.000627756
	----------------- Step 45000 ----- CPU = 127.1454 (sec) ----------------
	-TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348
	-PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720
	-E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759
	-E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045
	-Volume = 11142.7284
	+ 2 1.08987 3.62556e-06
	+ 4 0.944885 0
	+ 5 0.999879 1.17496e-05
	+ 6 109.47 0.0014101
	+---------------- Step 45000 ----- CPU = 156.9204 (sec) ----------------
	+TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988
	+PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695
	+E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171
	+Volume = 10940.4680
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08996 9.49036e-07
	- 4 0.944964 0
	- 5 0.999963 4.65203e-06
	- 6 109.47 0.000428836
	----------------- Step 50000 ----- CPU = 142.4550 (sec) ----------------
	-TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939
	-PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165
	-E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621
	-E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153
	-Volume = 10850.9887
	+ 2 1.08993 1.62991e-06
	+ 4 0.944937 0
	+ 5 0.999934 7.55404e-06
	+ 6 109.47 0.000657302
	+---------------- Step 50000 ----- CPU = 174.7221 (sec) ----------------
	+TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009
	+PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515
	+E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137
	+E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908
	+Volume = 10892.6818
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09014 2.6851e-06
	- 4 0.945122 0
	- 5 1.00013 8.49848e-06
	- 6 109.47 0.000741435
	----------------- Step 55000 ----- CPU = 157.8968 (sec) ----------------
	-TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110
	-PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468
	-E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611
	-E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159
	-Volume = 11019.5048
	+ 2 1.09001 4.71298e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.18491e-06
	+ 6 109.47 0.000575356
	+---------------- Step 55000 ----- CPU = 192.8202 (sec) ----------------
	+TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758
	+PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579
	+E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676
	+E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554
	+Volume = 10822.4659
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.0901 3.53394e-07
	- 4 0.945086 0
	- 5 1.00009 5.60606e-06
	- 6 109.47 0.000348753
	----------------- Step 60000 ----- CPU = 172.2523 (sec) ----------------
	-TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409
	-PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210
	-E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407
	-E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276
	-Volume = 11203.8238
	+ 2 1.08988 6.17482e-07
	+ 4 0.944901 0
	+ 5 0.999894 4.42888e-06
	+ 6 109.47 0.000491596
	+---------------- Step 60000 ----- CPU = 210.0005 (sec) ----------------
	+TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991
	+PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943
	+E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859
	+E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628
	+Volume = 11040.3273
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09004 1.91312e-07
	- 4 0.945031 0
	- 5 1.00003 3.90185e-06
	- 6 109.47 0.000373418
	----------------- Step 65000 ----- CPU = 186.7661 (sec) ----------------
	-TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536
	-PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560
	-E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054
	-E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267
	-Volume = 11255.0718
	+ 2 1.09016 1.11793e-06
	+ 4 0.945139 0
	+ 5 1.00015 4.97862e-06
	+ 6 109.47 0.000419115
	+---------------- Step 65000 ----- CPU = 227.4557 (sec) ----------------
	+TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992
	+PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135
	+E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205
	+E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533
	+Volume = 10914.8178
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09003 2.44728e-07
	- 4 0.945027 0
	- 5 1.00003 3.86439e-06
	- 6 109.47 0.000372428
	----------------- Step 70000 ----- CPU = 200.7933 (sec) ----------------
	-TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310
	-PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860
	-E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301
	-E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095
	-Volume = 10768.9279
	+ 2 1.09002 1.74316e-06
	+ 4 0.945019 0
	+ 5 1.00002 6.9477e-06
	+ 6 109.47 0.00065268
	+---------------- Step 70000 ----- CPU = 245.2264 (sec) ----------------
	+TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582
	+PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199
	+E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744
	+E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674
	+Volume = 10970.0037
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08992 3.81983e-06
	- 4 0.944928 0
	- 5 0.999925 8.58495e-06
	- 6 109.47 0.000927398
	----------------- Step 75000 ----- CPU = 215.0684 (sec) ----------------
	-TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914
	-PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595
	-E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239
	-E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110
	-Volume = 11091.0593
	+ 2 1.08997 1.45274e-06
	+ 4 0.944974 0
	+ 5 0.999973 6.99604e-06
	+ 6 109.47 0.000769632
	+---------------- Step 75000 ----- CPU = 263.2085 (sec) ----------------
	+TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216
	+PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221
	+E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997
	+E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473
	+Volume = 10870.3732
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09 3.71654e-07
	- 4 0.945001 0
	- 5 1 4.7633e-06
	- 6 109.47 0.00047909
	----------------- Step 80000 ----- CPU = 229.1391 (sec) ----------------
	-TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129
	-PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730
	-E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565
	-E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114
	-Volume = 10967.2255
	+ 2 1.09023 9.66104e-07
	+ 4 0.945201 0
	+ 5 1.00021 4.42375e-06
	+ 6 109.47 0.000500809
	+---------------- Step 80000 ----- CPU = 281.2899 (sec) ----------------
	+TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044
	+PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074
	+E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240
	+E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765
	+Volume = 11142.0237
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09003 9.89465e-07
	- 4 0.945024 0
	- 5 1.00003 1.18475e-05
	- 6 109.47 0.000665894
	----------------- Step 85000 ----- CPU = 243.2996 (sec) ----------------
	-TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999
	-PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652
	-E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945
	-E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945
	-Volume = 11070.6600
	+ 2 1.09001 1.50957e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.61529e-06
	+ 6 109.47 0.000574453
	+---------------- Step 85000 ----- CPU = 299.0042 (sec) ----------------
	+TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263
	+PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558
	+E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442
	+E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427
	+Volume = 11073.3519
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09002 1.89812e-06
	- 4 0.945017 0
	- 5 1.00002 9.78569e-06
	- 6 109.47 0.000775207
	----------------- Step 90000 ----- CPU = 257.7765 (sec) ----------------
	-TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582
	-PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758
	-E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274
	-E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910
	-Volume = 11173.9158
	+ 2 1.08993 1.1874e-06
	+ 4 0.944938 0
	+ 5 0.999935 9.454e-06
	+ 6 109.47 0.00108997
	+---------------- Step 90000 ----- CPU = 316.6406 (sec) ----------------
	+TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930
	+PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617
	+E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187
	+Volume = 10851.2465
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08993 1.01037e-06
	- 4 0.944943 0
	- 5 0.999941 4.12993e-06
	- 6 109.47 0.000378564
	----------------- Step 95000 ----- CPU = 272.2812 (sec) ----------------
	-TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145
	-PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092
	-E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081
	-E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500
	-Volume = 11102.5199
	+ 2 1.09019 3.65275e-06
	+ 4 0.945162 0
	+ 5 1.00017 1.24164e-05
	+ 6 109.47 0.00108946
	+---------------- Step 95000 ----- CPU = 334.2679 (sec) ----------------
	+TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497
	+PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469
	+E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093
	+E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518
	+Volume = 11098.4795
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.08996 2.69869e-06
	- 4 0.944969 0
	- 5 0.999967 6.19999e-06
	- 6 109.47 0.000807005
	----------------- Step 100000 ----- CPU = 286.5174 (sec) ----------------
	-TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003
	-PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075
	-E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183
	-E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806
	-Volume = 11094.0219
	+ 2 1.09002 2.87564e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.06407e-05
	+ 6 109.47 0.000741985
	+---------------- Step 100000 ----- CPU = 352.1467 (sec) ----------------
	+TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805
	+PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440
	+E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363
	+E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576
	+Volume = 11213.7083
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08998 8.74042e-07
	- 4 0.944982 0
	- 5 0.999982 6.15791e-06
	- 6 109.47 0.000847402
	----------------- Step 105000 ----- CPU = 300.5746 (sec) ----------------
	-TotEng = -3365.7763 KinEng = 685.8710 Temp = 316.6452
	-PotEng = -4051.6473 E_bond = 0.7228 E_angle = 2.1779
	-E_dihed = 0.6094 E_impro = 0.0000 E_vdwl = 716.2686
	-E_coul = 14906.4240 E_long = -19677.8501 Press = -942.5434
	-Volume = 10853.0242
	+ 2 1.08988 6.8305e-07
	+ 4 0.944898 0
	+ 5 0.999893 3.89379e-06
	+ 6 109.47 0.000430874
	+---------------- Step 105000 ----- CPU = 369.9646 (sec) ----------------
	+TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886
	+PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049
	+E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910
	+E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376
	+Volume = 10823.8496
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.09003 1.37498e-07
	- 4 0.945026 0
	- 5 1.00003 5.19846e-06
	- 6 109.47 0.000427973
	----------------- Step 110000 ----- CPU = 315.2843 (sec) ----------------
	-TotEng = -3363.3757 KinEng = 654.3297 Temp = 302.0836
	-PotEng = -4017.7054 E_bond = 0.6988 E_angle = 3.1840
	-E_dihed = 0.8508 E_impro = 0.0000 E_vdwl = 759.2326
	-E_coul = 14896.4248 E_long = -19678.0964 Press = 416.6138
	-Volume = 10738.0970
	+ 2 1.08991 6.42315e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.1481e-06
	+ 6 109.47 0.000387394
	+---------------- Step 110000 ----- CPU = 387.3826 (sec) ----------------
	+TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674
	+PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507
	+E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155
	+E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773
	+Volume = 10733.2968
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.09007 1.60335e-07
	- 4 0.945061 0
	- 5 1.00007 4.13026e-06
	- 6 109.47 0.00038945
	----------------- Step 115000 ----- CPU = 329.6086 (sec) ----------------
	-TotEng = -3383.5328 KinEng = 651.6622 Temp = 300.8521
	-PotEng = -4035.1950 E_bond = 0.5874 E_angle = 2.3192
	-E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 729.8080
	-E_coul = 14912.1713 E_long = -19680.4545 Press = -928.7459
	-Volume = 10905.4019
	+ 2 1.08994 1.62461e-06
	+ 4 0.944949 0
	+ 5 0.999948 3.99798e-06
	+ 6 109.47 0.000382443
	+---------------- Step 115000 ----- CPU = 404.6908 (sec) ----------------
	+TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120
	+PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121
	+E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248
	+E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639
	+Volume = 10667.8894
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08997 8.95503e-07
	- 4 0.944977 0
	- 5 0.999975 1.38503e-05
	- 6 109.47 0.00117007
	----------------- Step 120000 ----- CPU = 343.9886 (sec) ----------------
	-TotEng = -3380.9735 KinEng = 655.3416 Temp = 302.5507
	-PotEng = -4036.3151 E_bond = 0.2960 E_angle = 3.7196
	-E_dihed = 0.5207 E_impro = 0.0000 E_vdwl = 750.6556
	-E_coul = 14888.7315 E_long = -19680.2385 Press = -84.2341
	-Volume = 10786.7825
	+ 2 1.0899 2.41089e-06
	+ 4 0.94491 0
	+ 5 0.999904 6.1217e-06
	+ 6 109.47 0.000575643
	+---------------- Step 120000 ----- CPU = 422.2592 (sec) ----------------
	+TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808
	+PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134
	+E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836
	+E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714
	+Volume = 11284.7739
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.08998 3.10787e-06
	- 4 0.944982 0
	- 5 0.999981 7.34713e-06
	- 6 109.47 0.000847571
	----------------- Step 125000 ----- CPU = 358.2533 (sec) ----------------
	-TotEng = -3369.4514 KinEng = 636.2912 Temp = 293.7558
	-PotEng = -4005.7426 E_bond = 0.1293 E_angle = 2.7580
	-E_dihed = 2.4297 E_impro = 0.0000 E_vdwl = 668.9000
	-E_coul = 14998.8122 E_long = -19678.7717 Press = -1556.3297
	-Volume = 10884.7819
	+ 2 1.08994 9.26425e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.24635e-06
	+ 6 109.47 0.000452096
	+---------------- Step 125000 ----- CPU = 439.8492 (sec) ----------------
	+TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028
	+PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877
	+E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751
	+E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555
	+Volume = 10975.4799
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.08995 8.16011e-07
	- 4 0.944953 0
	- 5 0.999951 4.59356e-06
	- 6 109.47 0.000387853
	----------------- Step 130000 ----- CPU = 372.8696 (sec) ----------------
	-TotEng = -3373.4490 KinEng = 646.7780 Temp = 298.5972
	-PotEng = -4020.2269 E_bond = 0.5119 E_angle = 5.0554
	-E_dihed = 0.1824 E_impro = 0.0000 E_vdwl = 745.1593
	-E_coul = 14909.1371 E_long = -19680.2730 Press = -354.8904
	-Volume = 10951.0953
	+ 2 1.09009 1.3303e-06
	+ 4 0.94508 0
	+ 5 1.00008 7.41383e-06
	+ 6 109.47 0.000628994
	+---------------- Step 130000 ----- CPU = 457.8737 (sec) ----------------
	+TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835
	+PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357
	+E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264
	+E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835
	+Volume = 11162.2650
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09 8.324e-07
	- 4 0.945004 0
	- 5 1.00001 6.53817e-06
	- 6 109.47 0.000558569
	----------------- Step 135000 ----- CPU = 386.7446 (sec) ----------------
	-TotEng = -3353.8140 KinEng = 664.5625 Temp = 306.8077
	-PotEng = -4018.3765 E_bond = 0.7660 E_angle = 3.1594
	-E_dihed = 0.2996 E_impro = 0.0000 E_vdwl = 757.3730
	-E_coul = 14900.6812 E_long = -19680.6558 Press = -115.4601
	-Volume = 11019.0300
	+ 2 1.09004 1.36592e-06
	+ 4 0.945032 0
	+ 5 1.00004 5.89874e-06
	+ 6 109.47 0.000616657
	+---------------- Step 135000 ----- CPU = 475.3260 (sec) ----------------
	+TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822
	+PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862
	+E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792
	+Volume = 10889.3448
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.08998 2.29382e-06
	- 4 0.944983 0
	- 5 0.99998 1.07487e-05
	- 6 109.47 0.00108401
	----------------- Step 140000 ----- CPU = 400.5114 (sec) ----------------
	-TotEng = -3428.3138 KinEng = 621.2678 Temp = 286.8199
	-PotEng = -4049.5816 E_bond = 0.1545 E_angle = 4.0557
	-E_dihed = 0.5333 E_impro = 0.0000 E_vdwl = 752.0103
	-E_coul = 14871.9442 E_long = -19678.2796 Press = -722.5086
	-Volume = 10949.9358
	+ 2 1.08998 3.57472e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.62048e-06
	+ 6 109.47 0.0004024
	+---------------- Step 140000 ----- CPU = 493.5585 (sec) ----------------
	+TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003
	+PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703
	+E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435
	+E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090
	+Volume = 11081.5091
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.0901 2.15412e-06
	- 4 0.945084 0
	- 5 1.00009 8.23928e-06
	- 6 109.47 0.000921595
	----------------- Step 145000 ----- CPU = 415.8463 (sec) ----------------
	-TotEng = -3359.1642 KinEng = 689.5253 Temp = 318.3323
	-PotEng = -4048.6896 E_bond = 0.6114 E_angle = 3.0332
	-E_dihed = 1.8910 E_impro = 0.0000 E_vdwl = 786.2349
	-E_coul = 14838.5748 E_long = -19679.0349 Press = 415.6178
	-Volume = 10855.0146
	+ 2 1.09001 1.83552e-07
	+ 4 0.945005 0
	+ 5 1.00001 4.21105e-06
	+ 6 109.47 0.000379035
	+---------------- Step 145000 ----- CPU = 511.4521 (sec) ----------------
	+TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448
	+PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950
	+E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653
	+E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856
	+Volume = 11039.2753
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09003 3.08646e-08
	- 4 0.945026 0
	- 5 1.00003 4.22364e-06
	- 6 109.47 0.000405806
	----------------- Step 150000 ----- CPU = 431.2879 (sec) ----------------
	-TotEng = -3332.5566 KinEng = 642.5280 Temp = 296.6351
	-PotEng = -3975.0846 E_bond = 1.5319 E_angle = 2.8552
	-E_dihed = 0.9809 E_impro = 0.0000 E_vdwl = 762.6124
	-E_coul = 14934.4192 E_long = -19677.4842 Press = -98.9194
	-Volume = 11123.1999
	+ 2 1.08994 1.62933e-06
	+ 4 0.944945 0
	+ 5 0.999941 5.20956e-06
	+ 6 109.47 0.000515707
	+---------------- Step 150000 ----- CPU = 529.3121 (sec) ----------------
	+TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431
	+PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300
	+E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203
	+E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906
	+Volume = 11168.3433
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.09009 3.74587e-07
	- 4 0.945081 0
	- 5 1.00009 3.64235e-06
	- 6 109.47 0.000386165
	----------------- Step 155000 ----- CPU = 446.3391 (sec) ----------------
	-TotEng = -3351.1842 KinEng = 631.9904 Temp = 291.7702
	-PotEng = -3983.1745 E_bond = 0.1450 E_angle = 3.8426
	-E_dihed = 0.0890 E_impro = 0.0000 E_vdwl = 690.2539
	-E_coul = 15000.6630 E_long = -19678.1680 Press = -1525.6814
	-Volume = 11209.4694
	+ 2 1.09 3.46282e-06
	+ 4 0.945002 0
	+ 5 1 1.19795e-05
	+ 6 109.47 0.00111156
	+---------------- Step 155000 ----- CPU = 546.8886 (sec) ----------------
	+TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733
	+PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396
	+E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778
	+E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397
	+Volume = 10872.3250
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.09005 1.30301e-07
	- 4 0.945042 0
	- 5 1.00005 3.50886e-06
	- 6 109.47 0.000386808
	----------------- Step 160000 ----- CPU = 461.6794 (sec) ----------------
	-TotEng = -3440.7720 KinEng = 642.0461 Temp = 296.4126
	-PotEng = -4082.8181 E_bond = 0.4474 E_angle = 2.1156
	-E_dihed = 1.8646 E_impro = 0.0000 E_vdwl = 754.3036
	-E_coul = 14837.5928 E_long = -19679.1422 Press = -703.4855
	-Volume = 10935.9455
	+ 2 1.09012 3.57265e-06
	+ 4 0.945103 0
	+ 5 1.00011 9.07035e-06
	+ 6 109.47 0.000727621
	+---------------- Step 160000 ----- CPU = 564.6449 (sec) ----------------
	+TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715
	+PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271
	+E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756
	+E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008
	+Volume = 10900.1262
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.09 6.286e-07
	- 4 0.944996 0
	- 5 0.999997 4.41364e-06
	- 6 109.47 0.000441925
	----------------- Step 165000 ----- CPU = 476.7652 (sec) ----------------
	-TotEng = -3356.2795 KinEng = 674.1373 Temp = 311.2281
	-PotEng = -4030.4168 E_bond = 0.0818 E_angle = 3.3754
	-E_dihed = 1.1743 E_impro = 0.0000 E_vdwl = 711.1698
	-E_coul = 14933.9306 E_long = -19680.1487 Press = -1118.6753
	-Volume = 11049.4873
	+ 2 1.09014 1.10871e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.5195e-06
	+ 6 109.47 0.000496
	+---------------- Step 165000 ----- CPU = 582.2072 (sec) ----------------
	+TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466
	+PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679
	+E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285
	+E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089
	+Volume = 10633.4686
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09012 2.77502e-07
	- 4 0.945105 0
	- 5 1.00011 5.15431e-06
	- 6 109.47 0.000565915
	----------------- Step 170000 ----- CPU = 492.1787 (sec) ----------------
	-TotEng = -3396.4684 KinEng = 665.8754 Temp = 307.4138
	-PotEng = -4062.3438 E_bond = 0.5387 E_angle = 3.1391
	-E_dihed = 0.9322 E_impro = 0.0000 E_vdwl = 756.4380
	-E_coul = 14857.0337 E_long = -19680.4256 Press = -271.9184
	-Volume = 10743.2519
	+ 2 1.09002 7.95576e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.42363e-06
	+ 6 109.47 0.000882401
	+---------------- Step 170000 ----- CPU = 599.8046 (sec) ----------------
	+TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566
	+PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608
	+E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547
	+Volume = 11039.6944
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.09003 5.17568e-08
	- 4 0.945026 0
	- 5 1.00003 3.66288e-06
	- 6 109.47 0.000362397
	----------------- Step 175000 ----- CPU = 507.1876 (sec) ----------------
	-TotEng = -3391.3794 KinEng = 645.6030 Temp = 298.0547
	-PotEng = -4036.9824 E_bond = 0.0028 E_angle = 4.6009
	-E_dihed = 0.9944 E_impro = 0.0000 E_vdwl = 806.7407
	-E_coul = 14827.8601 E_long = -19677.1814 Press = 273.9029
	-Volume = 11084.1139
	+ 2 1.08991 1.80775e-06
	+ 4 0.944922 0
	+ 5 0.999915 1.05523e-05
	+ 6 109.47 0.000855367
	+---------------- Step 175000 ----- CPU = 617.1649 (sec) ----------------
	+TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265
	+PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885
	+E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911
	+E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958
	+Volume = 10873.7788
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.08997 2.8721e-06
	- 4 0.944971 0
	- 5 0.99997 7.38388e-06
	- 6 109.47 0.000489442
	----------------- Step 180000 ----- CPU = 521.7998 (sec) ----------------
	-TotEng = -3329.9114 KinEng = 653.7465 Temp = 301.8143
	-PotEng = -3983.6579 E_bond = 0.0783 E_angle = 6.6601
	-E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 804.0053
	-E_coul = 14886.4372 E_long = -19681.3158 Press = 973.1971
	-Volume = 11041.9579
	+ 2 1.09005 1.02449e-06
	+ 4 0.945041 0
	+ 5 1.00004 6.72001e-06
	+ 6 109.47 0.000532649
	+---------------- Step 180000 ----- CPU = 634.4123 (sec) ----------------
	+TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440
	+PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585
	+E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693
	+E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710
	+Volume = 10930.3090
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08995 7.28164e-08
	- 4 0.944954 0
	- 5 0.999952 3.38367e-06
	- 6 109.47 0.000352372
	----------------- Step 185000 ----- CPU = 536.3430 (sec) ----------------
	-TotEng = -3355.8276 KinEng = 674.4826 Temp = 311.3875
	-PotEng = -4030.3102 E_bond = 0.4199 E_angle = 2.3574
	-E_dihed = 1.3389 E_impro = 0.0000 E_vdwl = 729.1354
	-E_coul = 14914.8119 E_long = -19678.3737 Press = -995.3305
	-Volume = 11076.5593
	+ 2 1.08999 1.61792e-07
	+ 4 0.944993 0
	+ 5 0.999994 3.95247e-06
	+ 6 109.47 0.000374766
	+---------------- Step 185000 ----- CPU = 651.4768 (sec) ----------------
	+TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875
	+PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315
	+E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970
	+E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542
	+Volume = 11034.6726
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09005 6.65106e-07
	- 4 0.945041 0
	- 5 1.00004 3.76429e-06
	- 6 109.47 0.000438155
	----------------- Step 190000 ----- CPU = 551.2673 (sec) ----------------
	-TotEng = -3339.0775 KinEng = 645.9362 Temp = 298.2085
	-PotEng = -3985.0136 E_bond = 0.4332 E_angle = 3.1787
	-E_dihed = 0.9845 E_impro = 0.0000 E_vdwl = 777.8181
	-E_coul = 14910.7862 E_long = -19678.2143 Press = 66.0964
	-Volume = 11273.4654
	+ 2 1.09002 4.83588e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.63054e-06
	+ 6 109.47 0.000409906
	+---------------- Step 190000 ----- CPU = 668.8879 (sec) ----------------
	+TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945
	+PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409
	+E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770
	+E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857
	+Volume = 10882.5782
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.08996 2.80305e-06
	- 4 0.944968 0
	- 5 0.999963 8.56073e-06
	- 6 109.47 0.00082838
	----------------- Step 195000 ----- CPU = 566.3213 (sec) ----------------
	-TotEng = -3387.1399 KinEng = 666.3194 Temp = 307.6188
	-PotEng = -4053.4593 E_bond = 0.1115 E_angle = 1.0849
	-E_dihed = 0.2124 E_impro = 0.0000 E_vdwl = 798.8129
	-E_coul = 14826.6105 E_long = -19680.2915 Press = 224.6686
	-Volume = 11243.8597
	+ 2 1.09004 3.30249e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.36852e-05
	+ 6 109.47 0.00128049
	+---------------- Step 195000 ----- CPU = 685.9285 (sec) ----------------
	+TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256
	+PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400
	+E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492
	+E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497
	+Volume = 10756.4549
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09001 1.35736e-06
	- 4 0.945011 0
	- 5 1.00001 7.92906e-06
	- 6 109.47 0.000933979
	----------------- Step 200000 ----- CPU = 580.9235 (sec) ----------------
	-TotEng = -3433.0555 KinEng = 631.5647 Temp = 291.5737
	-PotEng = -4064.6202 E_bond = 0.1694 E_angle = 2.4534
	-E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 804.6686
	-E_coul = 14808.1739 E_long = -19680.7175 Press = 829.2505
	-Volume = 10772.3533
	+ 2 1.0901 4.7709e-07
	+ 4 0.945086 0
	+ 5 1.00009 3.71314e-06
	+ 6 109.47 0.000412903
	+---------------- Step 200000 ----- CPU = 703.0949 (sec) ----------------
	+TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057
	+PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389
	+E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441
	+E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109
	+Volume = 10883.9437
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.09004 4.95236e-07
	- 4 0.945032 0
	- 5 1.00003 8.23323e-06
	- 6 109.47 0.000719926
	----------------- Step 205000 ----- CPU = 595.0675 (sec) ----------------
	-TotEng = -3439.2830 KinEng = 626.8711 Temp = 289.4068
	-PotEng = -4066.1541 E_bond = 0.0296 E_angle = 4.4253
	-E_dihed = 1.1884 E_impro = 0.0000 E_vdwl = 838.6441
	-E_coul = 14769.0435 E_long = -19679.4852 Press = 1031.5383
	-Volume = 10815.9396
	+ 2 1.08992 2.75455e-08
	+ 4 0.944931 0
	+ 5 0.999927 4.1176e-06
	+ 6 109.47 0.000365185
	+---------------- Step 205000 ----- CPU = 719.9977 (sec) ----------------
	+TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602
	+PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117
	+E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667
	+E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268
	+Volume = 11248.1408
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.0901 2.05255e-06
	- 4 0.945083 0
	- 5 1.00009 1.12125e-05
	- 6 109.47 0.000824847
	----------------- Step 210000 ----- CPU = 609.9986 (sec) ----------------
	-TotEng = -3390.9580 KinEng = 631.6046 Temp = 291.5921
	-PotEng = -4022.5626 E_bond = 0.6420 E_angle = 3.6699
	-E_dihed = 0.5165 E_impro = 0.0000 E_vdwl = 758.6786
	-E_coul = 14895.5597 E_long = -19681.6292 Press = 261.1855
	-Volume = 10730.0826
	+ 2 1.08988 1.59261e-07
	+ 4 0.944893 0
	+ 5 0.999888 4.38502e-06
	+ 6 109.47 0.000377761
	+---------------- Step 210000 ----- CPU = 737.0467 (sec) ----------------
	+TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907
	+PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927
	+E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917
	+E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055
	+Volume = 10651.2015
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.08997 1.6424e-06
	- 4 0.944975 0
	- 5 0.999974 8.56398e-06
	- 6 109.47 0.000732608
	----------------- Step 215000 ----- CPU = 625.2369 (sec) ----------------
	-TotEng = -3383.1870 KinEng = 655.2191 Temp = 302.4941
	-PotEng = -4038.4060 E_bond = 0.0620 E_angle = 4.4597
	-E_dihed = 1.7680 E_impro = 0.0000 E_vdwl = 754.3890
	-E_coul = 14879.8273 E_long = -19678.9120 Press = -665.2820
	-Volume = 11082.4818
	+ 2 1.08994 2.36753e-06
	+ 4 0.944952 0
	+ 5 0.99995 5.06539e-06
	+ 6 109.47 0.000495506
	+---------------- Step 215000 ----- CPU = 754.4070 (sec) ----------------
	+TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319
	+PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421
	+E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648
	+E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510
	+Volume = 10809.3395
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.08993 8.80966e-07
	- 4 0.944939 0
	- 5 0.999937 4.77706e-06
	- 6 109.47 0.000435857
	----------------- Step 220000 ----- CPU = 640.1594 (sec) ----------------
	-TotEng = -3356.1662 KinEng = 635.8580 Temp = 293.5558
	-PotEng = -3992.0242 E_bond = 0.7689 E_angle = 4.0505
	-E_dihed = 1.9175 E_impro = 0.0000 E_vdwl = 782.2375
	-E_coul = 14898.0181 E_long = -19679.0168 Press = 288.1932
	-Volume = 11020.7562
	+ 2 1.09014 1.69177e-06
	+ 4 0.945121 0
	+ 5 1.00013 8.74973e-06
	+ 6 109.47 0.000510027
	+---------------- Step 220000 ----- CPU = 771.3758 (sec) ----------------
	+TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201
	+PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336
	+E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232
	+E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278
	+Volume = 10879.3886
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09009 2.88498e-06
	- 4 0.945076 0
	- 5 1.00008 6.20242e-06
	- 6 109.47 0.000474936
	----------------- Step 225000 ----- CPU = 654.4137 (sec) ----------------
	-TotEng = -3440.7994 KinEng = 621.6358 Temp = 286.9898
	-PotEng = -4062.4352 E_bond = 0.4699 E_angle = 3.2153
	-E_dihed = 0.9888 E_impro = 0.0000 E_vdwl = 800.3717
	-E_coul = 14809.2381 E_long = -19676.7190 Press = -40.3301
	-Volume = 11055.9053
	+ 2 1.09003 2.07385e-06
	+ 4 0.945027 0
	+ 5 1.00003 8.03965e-06
	+ 6 109.47 0.000749923
	+---------------- Step 225000 ----- CPU = 788.2947 (sec) ----------------
	+TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661
	+PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186
	+E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465
	+E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268
	+Volume = 11036.7899
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08988 1.62322e-06
	- 4 0.94489 2.22045e-15
	- 5 0.999888 8.95643e-06
	- 6 109.47 0.00059277
	----------------- Step 230000 ----- CPU = 668.6969 (sec) ----------------
	-TotEng = -3376.0627 KinEng = 641.5215 Temp = 296.1704
	-PotEng = -4017.5841 E_bond = 0.1276 E_angle = 5.2405
	-E_dihed = 0.6545 E_impro = 0.0000 E_vdwl = 772.5837
	-E_coul = 14883.4306 E_long = -19679.6210 Press = 177.3963
	-Volume = 10980.5292
	+ 2 1.09 1.72393e-06
	+ 4 0.944995 0
	+ 5 0.999999 8.84518e-06
	+ 6 109.47 0.000648724
	+---------------- Step 230000 ----- CPU = 805.5397 (sec) ----------------
	+TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023
	+PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050
	+E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122
	+E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781
	+Volume = 10958.6237
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08991 3.6746e-07
	- 4 0.944923 0
	- 5 0.999919 4.75079e-06
	- 6 109.47 0.000430776
	----------------- Step 235000 ----- CPU = 682.7554 (sec) ----------------
	-TotEng = -3431.0029 KinEng = 610.7259 Temp = 281.9531
	-PotEng = -4041.7288 E_bond = 0.1899 E_angle = 4.2212
	-E_dihed = 0.8757 E_impro = 0.0000 E_vdwl = 776.9338
	-E_coul = 14852.3562 E_long = -19676.3056 Press = -40.2067
	-Volume = 11081.1167
	+ 2 1.09 6.35971e-07
	+ 4 0.944999 0
	+ 5 1 4.94025e-06
	+ 6 109.47 0.000437698
	+---------------- Step 235000 ----- CPU = 822.9376 (sec) ----------------
	+TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607
	+PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622
	+E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293
	+E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011
	+Volume = 10846.1257
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09015 4.02571e-07
	- 4 0.945127 0
	- 5 1.00014 3.54539e-06
	- 6 109.47 0.000386386
	----------------- Step 240000 ----- CPU = 696.9173 (sec) ----------------
	-TotEng = -3375.4465 KinEng = 622.6389 Temp = 287.4529
	-PotEng = -3998.0854 E_bond = 0.5580 E_angle = 6.9829
	-E_dihed = 0.1721 E_impro = 0.0000 E_vdwl = 713.0188
	-E_coul = 14960.9231 E_long = -19679.7403 Press = -979.9562
	-Volume = 11055.1224
	+ 2 1.09004 3.24862e-07
	+ 4 0.945036 9.99201e-16
	+ 5 1.00004 6.01158e-06
	+ 6 109.47 0.000443372
	+---------------- Step 240000 ----- CPU = 840.2834 (sec) ----------------
	+TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944
	+PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812
	+E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374
	+E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096
	+Volume = 10884.3617
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08996 7.06768e-07
	- 4 0.944966 2.77556e-15
	- 5 0.999965 4.87377e-06
	- 6 109.47 0.000518435
	----------------- Step 245000 ----- CPU = 710.9800 (sec) ----------------
	-TotEng = -3324.5074 KinEng = 681.9648 Temp = 314.8418
	-PotEng = -4006.4723 E_bond = 0.0479 E_angle = 6.1789
	-E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 780.2518
	-E_coul = 14881.9400 E_long = -19675.6748 Press = 496.9570
	-Volume = 10996.2184
	-SHAKE stats (type/ave/delta) on step 250000
	- 2 1.09006 2.35655e-06
	+ 2 1.09005 1.97825e-07
	4 0.945045 0
	- 5 1.00005 1.34582e-05
	- 6 109.47 0.000907491
	----------------- Step 250000 ----- CPU = 725.5616 (sec) ----------------
	-TotEng = -3305.7433 KinEng = 679.8964 Temp = 313.8869
	-PotEng = -3985.6397 E_bond = 1.1958 E_angle = 3.9793
	-E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596
	-E_coul = 14935.8648 E_long = -19680.1229 Press = 79.6088
	-Volume = 10956.8404
	-Loop time of 725.562 on 8 procs for 250000 steps with 1090 atoms
	-
	-Pair time (%) = 332.326 (45.8026)
	-Bond time (%) = 0.926654 (0.127715)
	-Kspce time (%) = 145.27 (20.0218)
	-Neigh time (%) = 48.5927 (6.69726)
	-Comm time (%) = 72.5204 (9.99507)
	-Outpt time (%) = 0.00271451 (0.000374126)
	-Other time (%) = 125.923 (17.3552)
	+ 5 1.00005 3.73757e-06
	+ 6 109.47 0.00036956
	+---------------- Step 245000 ----- CPU = 857.5158 (sec) ----------------
	+TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457
	+PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597
	+E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160
	+E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082
	+Volume = 11179.9859
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+---------------- Step 250000 ----- CPU = 874.9361 (sec) ----------------
	+TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344
	+Volume = 10743.4084
	+Loop time of 874.936 on 6 procs for 250000 steps with 1090 atoms

	-FFT time (% of Kspce) = 26.9711 (18.5662)
	-FFT Gflps 3d (1d only) = 5.08303 34.6729
	+Pair time (%) = 426.696 (48.7688)
	+Bond time (%) = 1.3812 (0.157863)
	+Kspce time (%) = 141.028 (16.1186)
	+Neigh time (%) = 68.4157 (7.81951)
	+Comm time (%) = 78.2424 (8.94264)
	+Outpt time (%) = 0.00309499 (0.000353739)
	+Other time (%) = 159.17 (18.1922)

	-Nlocal: 136.25 ave 146 max 129 min
	-Histogram: 2 1 0 1 1 1 0 0 0 2
	-Nghost: 4180.88 ave 4208 max 4142 min
	-Histogram: 1 1 0 1 0 0 1 0 1 3
	-Neighs: 49006.2 ave 54119 max 46562 min
	-Histogram: 3 0 1 1 2 0 0 0 0 1
	+Nlocal: 181.667 ave 191 max 172 min
	+Histogram: 1 0 0 0 2 2 0 0 0 1
	+Nghost: 4970.5 ave 5028 max 4929 min
	+Histogram: 1 2 0 1 0 0 0 0 1 1
	+Neighs: 66688.2 ave 69925 max 63706 min
	+Histogram: 1 2 0 0 0 1 0 0 0 2

	-Total # of neighbors = 392050
	-Ave neighs/atom = 359.679
	+Total # of neighbors = 400129
	+Ave neighs/atom = 367.091
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 20642
	-Dangerous builds = 3315
	+Neighbor list builds = 20583
	+Dangerous builds = 3217
	reset_timestep 0


	variable lambda equal ramp(1.0,0.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	-fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes

	variable dlambda equal -0.002
	variable minusdl equal 0.002
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.267531
	+ G vector (1/distance) = 0.268082
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0260473
	- estimated relative force accuracy = 7.84407e-05
	+ estimated absolute RMS force accuracy = 0.02554
	+ estimated relative force accuracy = 7.69129e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/coul/long/soft lambda 2-3 7-8
	lj/cut/coul/long/soft lambda 3-3 4-4
	lj/cut/coul/long/soft lambda 4-4 6-6
	lj/cut/coul/long/soft lambda 5-6 7-8
	1-1 charge
	2-2 charge
	3-3 charge
	4-4 charge
	5-5 charge
	6-6 charge
	SHAKE stats (type/ave/delta) on step 0
	- 2 1.09006 2.35655e-06
	- 4 0.945045 0
	- 5 1.00005 1.34582e-05
	- 6 109.47 0.000907491
	-Memory usage per processor = 10.9648 Mbytes
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+Memory usage per processor = 10.4222 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3305.3268 KinEng = 679.8964 Temp = 313.8869
	-PotEng = -3985.2232 E_bond = 1.1958 E_angle = 3.9793
	-E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596
	-E_coul = 14741.2288 E_long = -19485.0704 Press = 79.7685
	-Volume = 10956.8404
	+TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895
	+Volume = 10743.4084
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.09001 9.26215e-07
	- 4 0.945007 7.77156e-16
	- 5 1.00001 5.93334e-06
	- 6 109.47 0.000702167
	----------------- Step 5000 ----- CPU = 13.7502 (sec) ----------------
	-TotEng = -3360.6182 KinEng = 648.6603 Temp = 299.4662
	-PotEng = -4009.2786 E_bond = 0.1924 E_angle = 5.8491
	-E_dihed = 0.6426 E_impro = 0.0000 E_vdwl = 748.5050
	-E_coul = 14718.4289 E_long = -19482.8966 Press = -465.1418
	-Volume = 11099.3711
	+ 2 1.08991 2.90132e-07
	+ 4 0.944925 0
	+ 5 0.999921 4.37945e-06
	+ 6 109.47 0.000376844
	+---------------- Step 5000 ----- CPU = 15.6129 (sec) ----------------
	+TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754
	+PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343
	+E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765
	+Volume = 10878.3678
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09011 2.29575e-06
	- 4 0.945096 1.77636e-15
	- 5 1.0001 7.80622e-06
	- 6 109.47 0.000773618
	----------------- Step 10000 ----- CPU = 27.3781 (sec) ----------------
	-TotEng = -3431.0196 KinEng = 625.6953 Temp = 288.8640
	-PotEng = -4056.7149 E_bond = 1.2101 E_angle = 2.1027
	-E_dihed = 1.7098 E_impro = 0.0000 E_vdwl = 788.5581
	-E_coul = 14632.8248 E_long = -19483.1204 Press = 168.5274
	-Volume = 11058.4512
	+ 2 1.09009 7.14779e-06
	+ 4 0.945078 0
	+ 5 1.00008 7.03476e-06
	+ 6 109.47 0.000625699
	+---------------- Step 10000 ----- CPU = 31.3374 (sec) ----------------
	+TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169
	+PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233
	+E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775
	+E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745
	+Volume = 11040.8147
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09001 2.72923e-06
	- 4 0.945012 0
	- 5 1.00001 8.49052e-06
	- 6 109.47 0.000948483
	----------------- Step 15000 ----- CPU = 41.1508 (sec) ----------------
	-TotEng = -3376.9586 KinEng = 643.9316 Temp = 297.2831
	-PotEng = -4020.8902 E_bond = 0.5225 E_angle = 2.3073
	-E_dihed = 0.6813 E_impro = 0.0000 E_vdwl = 742.6999
	-E_coul = 14714.3721 E_long = -19481.4734 Press = -670.8814
	-Volume = 11030.4532
	+ 2 1.08999 3.41969e-06
	+ 4 0.944995 0
	+ 5 0.999995 5.44208e-06
	+ 6 109.47 0.000543523
	+---------------- Step 15000 ----- CPU = 46.6701 (sec) ----------------
	+TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478
	+PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013
	+E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994
	+E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450
	+Volume = 11037.2727
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08991 1.87615e-06
	- 4 0.94493 0
	- 5 0.999923 1.08638e-05
	- 6 109.47 0.00114021
	----------------- Step 20000 ----- CPU = 54.6682 (sec) ----------------
	-TotEng = -3380.4118 KinEng = 650.9006 Temp = 300.5004
	-PotEng = -4031.3124 E_bond = 0.1001 E_angle = 4.6998
	-E_dihed = 0.6250 E_impro = 0.0000 E_vdwl = 781.2158
	-E_coul = 14665.6767 E_long = -19483.6298 Press = 311.6073
	-Volume = 10835.0495
	+ 2 1.0902 6.09501e-07
	+ 4 0.945172 0
	+ 5 1.00018 7.86376e-06
	+ 6 109.47 0.000489961
	+---------------- Step 20000 ----- CPU = 61.7381 (sec) ----------------
	+TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130
	+PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180
	+E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262
	+E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024
	+Volume = 10889.6014
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.09004 2.33008e-06
	- 4 0.945031 0
	- 5 1.00003 1.50728e-05
	- 6 109.47 0.00128282
	----------------- Step 25000 ----- CPU = 68.2845 (sec) ----------------
	-TotEng = -3395.9311 KinEng = 654.9514 Temp = 302.3706
	-PotEng = -4050.8824 E_bond = 0.5515 E_angle = 2.3113
	-E_dihed = 0.5074 E_impro = 0.0000 E_vdwl = 791.5942
	-E_coul = 14636.8961 E_long = -19482.7430 Press = 326.7599
	-Volume = 11046.5996
	+ 2 1.08998 6.97084e-07
	+ 4 0.944987 0
	+ 5 0.999987 6.2543e-06
	+ 6 109.47 0.00073404
	+---------------- Step 25000 ----- CPU = 77.0792 (sec) ----------------
	+TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091
	+PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965
	+E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037
	+E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815
	+Volume = 10687.3993
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.08994 9.49526e-07
	- 4 0.944946 0
	- 5 0.999942 9.59142e-06
	- 6 109.47 0.000995351
	----------------- Step 30000 ----- CPU = 82.7216 (sec) ----------------
	-TotEng = -3402.1693 KinEng = 641.3925 Temp = 296.1109
	-PotEng = -4043.5619 E_bond = 0.3080 E_angle = 5.2981
	-E_dihed = 0.6621 E_impro = 0.0000 E_vdwl = 758.3023
	-E_coul = 14676.4135 E_long = -19484.5458 Press = -567.5811
	-Volume = 11017.0834
	+ 2 1.09001 1.27205e-07
	+ 4 0.945012 0
	+ 5 1.00001 4.14614e-06
	+ 6 109.47 0.00038472
	+---------------- Step 30000 ----- CPU = 93.6759 (sec) ----------------
	+TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840
	+PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323
	+E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917
	+Volume = 10967.3492
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08994 5.93982e-07
	- 4 0.944949 0
	- 5 0.999947 4.4447e-06
	- 6 109.47 0.000361607
	----------------- Step 35000 ----- CPU = 97.1300 (sec) ----------------
	-TotEng = -3313.8844 KinEng = 669.8493 Temp = 309.2485
	-PotEng = -3983.7337 E_bond = 0.0338 E_angle = 4.6439
	-E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 748.9477
	-E_coul = 14745.9860 E_long = -19484.1526 Press = 220.7469
	-Volume = 10902.4561
	+ 2 1.09002 3.41802e-06
	+ 4 0.945021 0
	+ 5 1.00002 9.85466e-06
	+ 6 109.47 0.000893475
	+---------------- Step 35000 ----- CPU = 110.4731 (sec) ----------------
	+TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295
	+PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685
	+E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849
	+E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921
	+Volume = 10885.1236
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08991 5.10662e-07
	- 4 0.944921 0
	- 5 0.999918 4.64155e-06
	- 6 109.47 0.000366607
	----------------- Step 40000 ----- CPU = 111.1512 (sec) ----------------
	-TotEng = -3384.9936 KinEng = 615.2661 Temp = 284.0491
	-PotEng = -4000.2598 E_bond = 0.8213 E_angle = 3.0097
	-E_dihed = 0.8231 E_impro = 0.0000 E_vdwl = 777.6743
	-E_coul = 14701.1996 E_long = -19483.7878 Press = 322.6843
	-Volume = 10986.5224
	+ 2 1.09 2.13368e-06
	+ 4 0.944996 0
	+ 5 0.999997 4.49843e-06
	+ 6 109.47 0.000417141
	+---------------- Step 40000 ----- CPU = 127.4603 (sec) ----------------
	+TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230
	+PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600
	+E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596
	+E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007
	+Volume = 11126.9727
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08995 3.88355e-06
	- 4 0.944953 0
	- 5 0.999951 5.91744e-06
	- 6 109.47 0.000452256
	----------------- Step 45000 ----- CPU = 125.2099 (sec) ----------------
	-TotEng = -3390.6969 KinEng = 679.6985 Temp = 313.7955
	-PotEng = -4070.3954 E_bond = 1.4274 E_angle = 1.5006
	-E_dihed = 1.3413 E_impro = 0.0000 E_vdwl = 749.4627
	-E_coul = 14659.8890 E_long = -19484.0163 Press = -910.1547
	-Volume = 11060.9431
	+ 2 1.08998 5.11683e-07
	+ 4 0.94498 0
	+ 5 0.99998 5.38872e-06
	+ 6 109.47 0.000463462
	+---------------- Step 45000 ----- CPU = 144.8479 (sec) ----------------
	+TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813
	+PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239
	+E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991
	+E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134
	+Volume = 10932.9634
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.09004 2.57038e-07
	- 4 0.945033 0
	- 5 1.00003 5.36498e-06
	- 6 109.47 0.000488197
	----------------- Step 50000 ----- CPU = 139.1261 (sec) ----------------
	-TotEng = -3394.4964 KinEng = 658.9805 Temp = 304.2307
	-PotEng = -4053.4769 E_bond = 0.4758 E_angle = 3.1833
	-E_dihed = 0.0694 E_impro = 0.0000 E_vdwl = 737.4718
	-E_coul = 14689.9353 E_long = -19484.6125 Press = -783.7584
	-Volume = 10899.6885
	+ 2 1.09007 8.3688e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.80975e-05
	+ 6 109.47 0.0017404
	+---------------- Step 50000 ----- CPU = 162.0689 (sec) ----------------
	+TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904
	+PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904
	+E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570
	+E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137
	+Volume = 11194.6995
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09004 2.5167e-06
	- 4 0.945036 0
	- 5 1.00004 7.41074e-06
	- 6 109.47 0.000744036
	----------------- Step 55000 ----- CPU = 153.1889 (sec) ----------------
	-TotEng = -3369.0234 KinEng = 658.6916 Temp = 304.0973
	-PotEng = -4027.7150 E_bond = 0.6272 E_angle = 2.9137
	-E_dihed = 0.2720 E_impro = 0.0000 E_vdwl = 777.9421
	-E_coul = 14673.8077 E_long = -19483.2776 Press = 649.4453
	-Volume = 10762.9829
	+ 2 1.08996 1.94957e-06
	+ 4 0.944962 0
	+ 5 0.999961 6.05764e-06
	+ 6 109.47 0.000592713
	+---------------- Step 55000 ----- CPU = 179.2724 (sec) ----------------
	+TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298
	+PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582
	+E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646
	+E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316
	+Volume = 11025.9184
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.09013 1.67902e-07
	- 4 0.94511 0
	- 5 1.00012 5.68045e-06
	- 6 109.47 0.000470919
	----------------- Step 60000 ----- CPU = 167.6177 (sec) ----------------
	-TotEng = -3450.8666 KinEng = 629.4773 Temp = 290.6100
	-PotEng = -4080.3439 E_bond = 0.2915 E_angle = 1.8366
	-E_dihed = 0.2234 E_impro = 0.0000 E_vdwl = 787.3018
	-E_coul = 14618.1213 E_long = -19488.1185 Press = 30.8863
	-Volume = 10848.4259
	+ 2 1.09009 2.43046e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.03087e-06
	+ 6 109.47 0.000375721
	+---------------- Step 60000 ----- CPU = 196.0932 (sec) ----------------
	+TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946
	+PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204
	+E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100
	+E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996
	+Volume = 10923.1024
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09018 3.54279e-07
	- 4 0.94516 0
	- 5 1.00017 4.35136e-06
	- 6 109.47 0.000506074
	----------------- Step 65000 ----- CPU = 182.1154 (sec) ----------------
	-TotEng = -3379.1746 KinEng = 624.6989 Temp = 288.4039
	-PotEng = -4003.8735 E_bond = 0.7997 E_angle = 2.9407
	-E_dihed = 2.0376 E_impro = 0.0000 E_vdwl = 726.3133
	-E_coul = 14750.0337 E_long = -19485.9986 Press = -788.5661
	-Volume = 10981.2551
	+ 2 1.09001 8.56111e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.52157e-06
	+ 6 109.47 0.000726778
	+---------------- Step 65000 ----- CPU = 213.0296 (sec) ----------------
	+TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500
	+PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731
	+E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423
	+E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924
	+Volume = 11186.0291
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09005 3.88077e-07
	- 4 0.945046 0
	- 5 1.00005 6.97757e-06
	- 6 109.47 0.000635089
	----------------- Step 70000 ----- CPU = 196.7270 (sec) ----------------
	-TotEng = -3408.4055 KinEng = 635.5835 Temp = 293.4290
	-PotEng = -4043.9890 E_bond = 0.4932 E_angle = 3.0066
	-E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 786.5812
	-E_coul = 14649.0335 E_long = -19483.4981 Press = 63.1430
	-Volume = 11203.7596
	+ 2 1.08999 5.60218e-07
	+ 4 0.94499 0
	+ 5 0.999991 3.7913e-06
	+ 6 109.47 0.000402107
	+---------------- Step 70000 ----- CPU = 230.4044 (sec) ----------------
	+TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593
	+PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186
	+E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488
	+E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487
	+Volume = 11036.9353
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.09007 3.71382e-07
	- 4 0.945057 0
	- 5 1.00006 3.65967e-06
	- 6 109.47 0.000374685
	----------------- Step 75000 ----- CPU = 211.1422 (sec) ----------------
	-TotEng = -3331.1928 KinEng = 682.5378 Temp = 315.1064
	-PotEng = -4013.7307 E_bond = 0.1491 E_angle = 2.8016
	-E_dihed = 0.6558 E_impro = 0.0000 E_vdwl = 764.7737
	-E_coul = 14703.0446 E_long = -19485.1554 Press = 221.9112
	-Volume = 10985.7120
	+ 2 1.08998 5.15816e-06
	+ 4 0.94498 0
	+ 5 0.99998 9.46182e-06
	+ 6 109.47 0.000826133
	+---------------- Step 75000 ----- CPU = 247.6346 (sec) ----------------
	+TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366
	+PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815
	+E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030
	+E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031
	+Volume = 10789.3040
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09006 7.57239e-07
	- 4 0.945048 3.33067e-16
	- 5 1.00005 4.18204e-06
	- 6 109.47 0.000403405
	----------------- Step 80000 ----- CPU = 225.6659 (sec) ----------------
	-TotEng = -3438.7463 KinEng = 607.5009 Temp = 280.4642
	-PotEng = -4046.2472 E_bond = 0.4859 E_angle = 2.0545
	-E_dihed = 0.1534 E_impro = 0.0000 E_vdwl = 733.0292
	-E_coul = 14703.0708 E_long = -19485.0410 Press = -1006.9844
	-Volume = 11117.6586
	+ 2 1.08991 2.5109e-06
	+ 4 0.944925 0
	+ 5 0.999922 7.5069e-06
	+ 6 109.47 0.000859488
	+---------------- Step 80000 ----- CPU = 264.7853 (sec) ----------------
	+TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903
	+PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024
	+E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021
	+E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665
	+Volume = 11017.2963
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09 1.01523e-06
	- 4 0.944996 0
	- 5 0.999997 5.5322e-06
	- 6 109.47 0.000619582
	----------------- Step 85000 ----- CPU = 239.6832 (sec) ----------------
	-TotEng = -3396.1495 KinEng = 610.1685 Temp = 281.6957
	-PotEng = -4006.3180 E_bond = 1.1853 E_angle = 4.6140
	-E_dihed = 0.7072 E_impro = 0.0000 E_vdwl = 785.3252
	-E_coul = 14684.6736 E_long = -19482.8233 Press = 193.4170
	-Volume = 11160.1975
	+ 2 1.08995 1.60489e-06
	+ 4 0.94496 0
	+ 5 0.999959 7.48783e-06
	+ 6 109.47 0.000608101
	+---------------- Step 85000 ----- CPU = 282.0406 (sec) ----------------
	+TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788
	+PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091
	+E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721
	+E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761
	+Volume = 10940.2773
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09007 4.5352e-06
	- 4 0.945064 0
	- 5 1.00007 1.18005e-05
	- 6 109.47 0.00110811
	----------------- Step 90000 ----- CPU = 253.6120 (sec) ----------------
	-TotEng = -3410.8867 KinEng = 607.6632 Temp = 280.5391
	-PotEng = -4018.5499 E_bond = 0.6244 E_angle = 4.9040
	-E_dihed = 2.2547 E_impro = 0.0000 E_vdwl = 727.0364
	-E_coul = 14731.5105 E_long = -19484.8798 Press = -827.2602
	-Volume = 10901.7280
	+ 2 1.09004 2.33178e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.93198e-06
	+ 6 109.47 0.000395059
	+---------------- Step 90000 ----- CPU = 299.3302 (sec) ----------------
	+TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656
	+PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910
	+E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507
	+E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538
	+Volume = 10953.0579
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08996 1.53951e-07
	- 4 0.944964 0
	- 5 0.999963 4.39461e-06
	- 6 109.47 0.000417754
	----------------- Step 95000 ----- CPU = 267.7274 (sec) ----------------
	-TotEng = -3390.2364 KinEng = 633.5793 Temp = 292.5037
	-PotEng = -4023.8157 E_bond = 0.2477 E_angle = 3.9541
	-E_dihed = 1.5899 E_impro = 0.0000 E_vdwl = 708.4349
	-E_coul = 14747.8553 E_long = -19485.8977 Press = -1334.9281
	-Volume = 10985.2505
	+ 2 1.09014 5.00342e-06
	+ 4 0.945116 0
	+ 5 1.00013 1.62943e-05
	+ 6 109.47 0.00125744
	+---------------- Step 95000 ----- CPU = 316.3243 (sec) ----------------
	+TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588
	+PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643
	+E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692
	+E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291
	+Volume = 11194.0226
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.09006 3.26612e-07
	- 4 0.945056 0
	- 5 1.00006 4.39315e-06
	- 6 109.47 0.000469353
	----------------- Step 100000 ----- CPU = 281.5529 (sec) ----------------
	-TotEng = -3350.0429 KinEng = 670.4566 Temp = 309.5288
	-PotEng = -4020.4995 E_bond = 0.3555 E_angle = 3.6127
	-E_dihed = 0.3934 E_impro = 0.0000 E_vdwl = 738.6023
	-E_coul = 14718.9398 E_long = -19482.4032 Press = -463.6421
	-Volume = 10978.2104
	+ 2 1.08991 2.02991e-06
	+ 4 0.944921 0
	+ 5 0.999917 8.52518e-06
	+ 6 109.47 0.00078353
	+---------------- Step 100000 ----- CPU = 332.9074 (sec) ----------------
	+TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655
	+PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823
	+E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129
	+E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756
	+Volume = 11083.9073
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08998 5.29451e-06
	- 4 0.944976 0
	- 5 0.999985 1.74531e-05
	- 6 109.47 0.00112332
	----------------- Step 105000 ----- CPU = 295.2619 (sec) ----------------
	-TotEng = -3363.4222 KinEng = 645.0252 Temp = 297.7880
	-PotEng = -4008.4474 E_bond = 0.2721 E_angle = 3.0016
	-E_dihed = 0.7732 E_impro = 0.0000 E_vdwl = 750.9281
	-E_coul = 14722.0675 E_long = -19485.4900 Press = 311.6536
	-Volume = 10748.0487
	+ 2 1.09002 2.82562e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.58338e-06
	+ 6 109.47 0.000347006
	+---------------- Step 105000 ----- CPU = 349.5293 (sec) ----------------
	+TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961
	+PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056
	+E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066
	+E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128
	+Volume = 10803.2090
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.08992 4.62618e-06
	- 4 0.944927 0
	- 5 0.999923 1.00642e-05
	- 6 109.47 0.00100389
	----------------- Step 110000 ----- CPU = 308.8309 (sec) ----------------
	-TotEng = -3434.4898 KinEng = 625.1997 Temp = 288.6351
	-PotEng = -4059.6895 E_bond = 0.2163 E_angle = 5.2037
	-E_dihed = 0.2648 E_impro = 0.0000 E_vdwl = 801.5239
	-E_coul = 14618.0145 E_long = -19484.9126 Press = 456.6556
	-Volume = 10792.6301
	+ 2 1.09001 4.59366e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.56301e-06
	+ 6 109.47 0.000557702
	+---------------- Step 110000 ----- CPU = 366.3153 (sec) ----------------
	+TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509
	+PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372
	+E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808
	+Volume = 10762.3924
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.09004 5.85024e-06
	- 4 0.945035 0
	- 5 1.00004 1.15058e-05
	- 6 109.47 0.00122733
	----------------- Step 115000 ----- CPU = 322.9270 (sec) ----------------
	-TotEng = -3374.5682 KinEng = 641.6414 Temp = 296.2258
	-PotEng = -4016.2096 E_bond = 0.2873 E_angle = 3.7016
	-E_dihed = 0.7805 E_impro = 0.0000 E_vdwl = 764.2110
	-E_coul = 14695.7949 E_long = -19480.9849 Press = -500.4533
	-Volume = 11213.4975
	+ 2 1.09003 5.67755e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.2984e-06
	+ 6 109.47 0.000414531
	+---------------- Step 115000 ----- CPU = 383.1847 (sec) ----------------
	+TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662
	+PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335
	+E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840
	+E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362
	+Volume = 11240.2031
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08989 1.39174e-06
	- 4 0.944904 0
	- 5 0.999899 5.08237e-06
	- 6 109.47 0.000481892
	----------------- Step 120000 ----- CPU = 337.5910 (sec) ----------------
	-TotEng = -3396.7192 KinEng = 672.3825 Temp = 310.4180
	-PotEng = -4069.1018 E_bond = 0.9659 E_angle = 3.0068
	-E_dihed = 0.3101 E_impro = 0.0000 E_vdwl = 836.5117
	-E_coul = 14574.1627 E_long = -19484.0591 Press = 1161.7684
	-Volume = 10785.0315
	+ 2 1.08999 3.32751e-06
	+ 4 0.944982 0
	+ 5 0.999992 1.13765e-05
	+ 6 109.47 0.00124541
	+---------------- Step 120000 ----- CPU = 399.9832 (sec) ----------------
	+TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225
	+PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056
	+E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599
	+E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711
	+Volume = 10788.2680
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09007 2.70219e-07
	- 4 0.945061 0
	- 5 1.00007 4.27696e-06
	- 6 109.47 0.000416911
	----------------- Step 125000 ----- CPU = 351.9485 (sec) ----------------
	-TotEng = -3406.6353 KinEng = 606.0189 Temp = 279.7800
	-PotEng = -4012.6541 E_bond = 0.2349 E_angle = 3.5898
	-E_dihed = 0.1624 E_impro = 0.0000 E_vdwl = 737.8197
	-E_coul = 14729.0563 E_long = -19483.5172 Press = -268.9620
	-Volume = 10890.7011
	+ 2 1.08998 8.85669e-07
	+ 4 0.944984 0
	+ 5 0.999985 9.1596e-06
	+ 6 109.47 0.00086389
	+---------------- Step 125000 ----- CPU = 416.6603 (sec) ----------------
	+TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910
	+PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628
	+E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481
	+E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298
	+Volume = 10613.0102
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.09005 2.2072e-07
	- 4 0.945046 0
	- 5 1.00005 4.28078e-06
	- 6 109.47 0.000421865
	----------------- Step 130000 ----- CPU = 365.3068 (sec) ----------------
	-TotEng = -3388.3922 KinEng = 656.6914 Temp = 303.1739
	-PotEng = -4045.0836 E_bond = 0.8762 E_angle = 3.6761
	-E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 781.1677
	-E_coul = 14650.7158 E_long = -19481.7172 Press = -241.8490
	-Volume = 11210.4196
	+ 2 1.08997 6.0454e-07
	+ 4 0.944973 0
	+ 5 0.999973 4.02159e-06
	+ 6 109.47 0.000410782
	+---------------- Step 130000 ----- CPU = 432.2007 (sec) ----------------
	+TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057
	+PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320
	+E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789
	+E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335
	+Volume = 11138.5443
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09009 1.16167e-06
	- 4 0.94508 0
	- 5 1.00008 4.05366e-06
	- 6 109.47 0.000513595
	----------------- Step 135000 ----- CPU = 378.3925 (sec) ----------------
	-TotEng = -3334.3963 KinEng = 677.7785 Temp = 312.9091
	-PotEng = -4012.1748 E_bond = 0.2551 E_angle = 2.3165
	-E_dihed = 0.7237 E_impro = 0.0000 E_vdwl = 732.8530
	-E_coul = 14736.4156 E_long = -19484.7386 Press = -566.6531
	-Volume = 10860.2116
	+ 2 1.08992 1.29857e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.92755e-06
	+ 6 109.47 0.000359885
	+---------------- Step 135000 ----- CPU = 447.3049 (sec) ----------------
	+TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535
	+PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365
	+E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061
	+Volume = 11252.1902
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.09013 3.91265e-06
	- 4 0.94511 0
	- 5 1.00012 9.28538e-06
	- 6 109.47 0.0006124
	----------------- Step 140000 ----- CPU = 391.3887 (sec) ----------------
	-TotEng = -3375.0129 KinEng = 638.9935 Temp = 295.0033
	-PotEng = -4014.0065 E_bond = 0.2995 E_angle = 3.9448
	-E_dihed = 0.7374 E_impro = 0.0000 E_vdwl = 743.8012
	-E_coul = 14722.3263 E_long = -19485.1156 Press = -303.7335
	-Volume = 11052.0845
	+ 2 1.09002 2.21857e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.06162e-05
	+ 6 109.47 0.000958312
	+---------------- Step 140000 ----- CPU = 462.2858 (sec) ----------------
	+TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967
	+PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572
	+E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934
	+Volume = 10997.4831
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08988 3.9502e-08
	- 4 0.944899 0
	- 5 0.999894 3.90531e-06
	- 6 109.47 0.000367401
	----------------- Step 145000 ----- CPU = 405.2185 (sec) ----------------
	-TotEng = -3302.0388 KinEng = 676.3654 Temp = 312.2567
	-PotEng = -3978.4042 E_bond = 0.9481 E_angle = 4.0248
	-E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 746.4569
	-E_coul = 14753.6067 E_long = -19483.8348 Press = -252.0975
	-Volume = 11223.1284
	+ 2 1.09006 5.96657e-07
	+ 4 0.945048 0
	+ 5 1.00005 6.02951e-06
	+ 6 109.47 0.000429489
	+---------------- Step 145000 ----- CPU = 478.2161 (sec) ----------------
	+TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849
	+PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813
	+E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598
	+E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935
	+Volume = 10916.5169
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.0899 7.09871e-07
	- 4 0.944915 0
	- 5 0.999911 4.20605e-06
	- 6 109.47 0.000441883
	----------------- Step 150000 ----- CPU = 419.0226 (sec) ----------------
	-TotEng = -3368.0155 KinEng = 630.5594 Temp = 291.1096
	-PotEng = -3998.5749 E_bond = 2.9107 E_angle = 3.3140
	-E_dihed = 0.1892 E_impro = 0.0000 E_vdwl = 809.9781
	-E_coul = 14670.2598 E_long = -19485.2266 Press = 577.2289
	-Volume = 11128.9606
	+ 2 1.09 7.83363e-07
	+ 4 0.945001 0
	+ 5 1 4.78698e-06
	+ 6 109.47 0.000545209
	+---------------- Step 150000 ----- CPU = 494.1182 (sec) ----------------
	+TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920
	+PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339
	+E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732
	+E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729
	+Volume = 10882.0543
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.09014 5.26025e-07
	- 4 0.945118 0
	- 5 1.00013 5.56507e-06
	- 6 109.47 0.000461825
	----------------- Step 155000 ----- CPU = 433.1346 (sec) ----------------
	-TotEng = -3374.4913 KinEng = 624.2695 Temp = 288.2057
	-PotEng = -3998.7608 E_bond = 0.1033 E_angle = 2.7614
	-E_dihed = 1.3294 E_impro = 0.0000 E_vdwl = 672.3513
	-E_coul = 14804.9834 E_long = -19480.2896 Press = -1602.2554
	-Volume = 10944.7425
	+ 2 1.09016 3.60794e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.35977e-06
	+ 6 109.47 0.000449663
	+---------------- Step 155000 ----- CPU = 511.1450 (sec) ----------------
	+TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749
	+PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357
	+E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866
	+E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365
	+Volume = 10902.9896
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.08996 1.31962e-06
	- 4 0.944969 0
	- 5 0.999967 4.02525e-06
	- 6 109.47 0.000350071
	----------------- Step 160000 ----- CPU = 447.5839 (sec) ----------------
	-TotEng = -3380.3825 KinEng = 678.6590 Temp = 313.3156
	-PotEng = -4059.0415 E_bond = 0.6850 E_angle = 4.1173
	-E_dihed = 0.2032 E_impro = 0.0000 E_vdwl = 774.7064
	-E_coul = 14646.9143 E_long = -19485.6677 Press = -52.0737
	-Volume = 10995.5084
	+ 2 1.08998 6.01418e-07
	+ 4 0.944985 0
	+ 5 0.999985 5.57758e-06
	+ 6 109.47 0.00042736
	+---------------- Step 160000 ----- CPU = 528.0128 (sec) ----------------
	+TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390
	+PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989
	+E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899
	+E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419
	+Volume = 10889.0617
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.09003 5.60922e-07
	- 4 0.945028 0
	- 5 1.00003 4.95131e-06
	- 6 109.47 0.000354899
	----------------- Step 165000 ----- CPU = 462.5797 (sec) ----------------
	-TotEng = -3346.8458 KinEng = 653.4067 Temp = 301.6575
	-PotEng = -4000.2525 E_bond = 0.3547 E_angle = 7.3616
	-E_dihed = 0.6757 E_impro = 0.0000 E_vdwl = 727.7742
	-E_coul = 14748.4294 E_long = -19484.8481 Press = -685.9940
	-Volume = 11180.7486
	+ 2 1.08994 1.19356e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.49257e-06
	+ 6 109.47 0.00038044
	+---------------- Step 165000 ----- CPU = 544.7020 (sec) ----------------
	+TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505
	+PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217
	+E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639
	+E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374
	+Volume = 10862.5855
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09001 3.96947e-07
	- 4 0.945006 0
	- 5 1.00001 5.21723e-06
	- 6 109.47 0.00043178
	----------------- Step 170000 ----- CPU = 477.4573 (sec) ----------------
	-TotEng = -3338.9324 KinEng = 659.0648 Temp = 304.2696
	-PotEng = -3997.9971 E_bond = 1.2837 E_angle = 5.8037
	-E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 776.5368
	-E_coul = 14703.0601 E_long = -19484.8915 Press = 359.4328
	-Volume = 10915.2986
	+ 2 1.09008 2.21785e-06
	+ 4 0.945074 0
	+ 5 1.00008 1.13031e-05
	+ 6 109.47 0.000778063
	+---------------- Step 170000 ----- CPU = 561.3611 (sec) ----------------
	+TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429
	+PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756
	+E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813
	+E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035
	+Volume = 10874.5678
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.09 5.54278e-07
	- 4 0.944997 0
	- 5 0.999997 4.80409e-06
	- 6 109.47 0.000400296
	----------------- Step 175000 ----- CPU = 491.2033 (sec) ----------------
	-TotEng = -3360.5375 KinEng = 645.0295 Temp = 297.7899
	-PotEng = -4005.5670 E_bond = 0.1010 E_angle = 5.6408
	-E_dihed = 0.1730 E_impro = 0.0000 E_vdwl = 724.5418
	-E_coul = 14746.8542 E_long = -19482.8778 Press = -865.4250
	-Volume = 11068.5480
	+ 2 1.09019 6.80958e-07
	+ 4 0.945165 0
	+ 5 1.00018 4.69781e-06
	+ 6 109.47 0.000375355
	+---------------- Step 175000 ----- CPU = 577.8846 (sec) ----------------
	+TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731
	+PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061
	+E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346
	+E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869
	+Volume = 10890.7722
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09004 6.21554e-07
	- 4 0.945034 0
	- 5 1.00004 5.58333e-06
	- 6 109.47 0.00049236
	----------------- Step 180000 ----- CPU = 505.5387 (sec) ----------------
	-TotEng = -3325.3238 KinEng = 654.2308 Temp = 302.0379
	-PotEng = -3979.5546 E_bond = 0.0478 E_angle = 5.5473
	-E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 783.0795
	-E_coul = 14717.7532 E_long = -19486.2698 Press = 619.2913
	-Volume = 10949.0272
	+ 2 1.08999 1.89007e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.47675e-06
	+ 6 109.47 0.000559091
	+---------------- Step 180000 ----- CPU = 594.3574 (sec) ----------------
	+TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528
	+PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045
	+E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597
	+E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634
	+Volume = 11144.2260
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.09001 3.22383e-06
	- 4 0.945007 1.55431e-15
	- 5 1.00001 8.21699e-06
	- 6 109.47 0.000907755
	----------------- Step 185000 ----- CPU = 520.1349 (sec) ----------------
	-TotEng = -3370.1733 KinEng = 651.5556 Temp = 300.8029
	-PotEng = -4021.7289 E_bond = 1.8959 E_angle = 2.6693
	-E_dihed = 0.1831 E_impro = 0.0000 E_vdwl = 782.3923
	-E_coul = 14674.9203 E_long = -19483.7897 Press = 183.0039
	-Volume = 10932.4372
	+ 2 1.09008 2.58348e-07
	+ 4 0.945071 0
	+ 5 1.00008 4.66585e-06
	+ 6 109.47 0.00038159
	+---------------- Step 185000 ----- CPU = 611.1836 (sec) ----------------
	+TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648
	+PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119
	+E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417
	+E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213
	+Volume = 11091.5625
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.08999 8.16962e-07
	- 4 0.944989 0
	- 5 0.99999 4.41644e-06
	- 6 109.47 0.000423915
	----------------- Step 190000 ----- CPU = 534.0286 (sec) ----------------
	-TotEng = -3371.8786 KinEng = 660.0573 Temp = 304.7278
	-PotEng = -4031.9359 E_bond = 0.3710 E_angle = 4.8501
	-E_dihed = 0.1712 E_impro = 0.0000 E_vdwl = 804.9702
	-E_coul = 14641.3059 E_long = -19483.6042 Press = 488.2408
	-Volume = 11078.8695
	+ 2 1.09014 4.92187e-06
	+ 4 0.945117 0
	+ 5 1.00013 1.69937e-05
	+ 6 109.47 0.00129787
	+---------------- Step 190000 ----- CPU = 628.3172 (sec) ----------------
	+TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011
	+PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787
	+E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740
	+E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119
	+Volume = 11123.6185
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09008 6.12681e-06
	- 4 0.945066 0
	- 5 1.00008 1.36117e-05
	- 6 109.47 0.00117957
	----------------- Step 195000 ----- CPU = 548.5609 (sec) ----------------
	-TotEng = -3310.4842 KinEng = 652.2570 Temp = 301.1267
	-PotEng = -3962.7412 E_bond = 0.2672 E_angle = 5.0715
	-E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 749.1962
	-E_coul = 14765.0296 E_long = -19482.7188 Press = -21.0309
	-Volume = 11188.0234
	+ 2 1.08996 4.94662e-07
	+ 4 0.944961 0
	+ 5 0.99996 5.46467e-06
	+ 6 109.47 0.000512858
	+---------------- Step 195000 ----- CPU = 644.9475 (sec) ----------------
	+TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729
	+PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228
	+E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158
	+E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133
	+Volume = 10815.0035
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09006 2.64715e-06
	- 4 0.945053 0
	- 5 1.00006 7.02477e-06
	- 6 109.47 0.000733488
	----------------- Step 200000 ----- CPU = 562.8737 (sec) ----------------
	-TotEng = -3396.6881 KinEng = 623.2583 Temp = 287.7389
	-PotEng = -4019.9465 E_bond = 0.0537 E_angle = 4.5947
	-E_dihed = 0.5501 E_impro = 0.0000 E_vdwl = 807.8005
	-E_coul = 14650.6572 E_long = -19483.6027 Press = 961.8563
	-Volume = 10934.3887
	+ 2 1.09 1.92738e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.84697e-06
	+ 6 109.47 0.000516176
	+---------------- Step 200000 ----- CPU = 661.4222 (sec) ----------------
	+TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148
	+PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553
	+E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806
	+E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437
	+Volume = 10851.6136
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.09001 2.11095e-06
	- 4 0.945005 0
	- 5 1.00001 9.40304e-06
	- 6 109.47 0.000819249
	----------------- Step 205000 ----- CPU = 577.6069 (sec) ----------------
	-TotEng = -3429.2399 KinEng = 645.9323 Temp = 298.2067
	-PotEng = -4075.1722 E_bond = 0.7649 E_angle = 3.8523
	-E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 776.3870
	-E_coul = 14629.2542 E_long = -19485.6793 Press = 155.8391
	-Volume = 10915.3173
	+ 2 1.08999 4.43438e-06
	+ 4 0.94499 0
	+ 5 0.999992 1.57719e-05
	+ 6 109.47 0.00146344
	+---------------- Step 205000 ----- CPU = 677.7110 (sec) ----------------
	+TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974
	+PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137
	+E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054
	+E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357
	+Volume = 10879.0980
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.09011 1.21926e-06
	- 4 0.945094 0
	- 5 1.0001 6.91569e-06
	- 6 109.47 0.000637158
	----------------- Step 210000 ----- CPU = 591.5723 (sec) ----------------
	-TotEng = -3418.3262 KinEng = 627.9634 Temp = 289.9111
	-PotEng = -4046.2897 E_bond = 0.4809 E_angle = 3.4937
	-E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 722.2952
	-E_coul = 14711.4143 E_long = -19484.1367 Press = -1075.2027
	-Volume = 10958.9141
	+ 2 1.09004 1.14034e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.43958e-06
	+ 6 109.47 0.000619495
	+---------------- Step 210000 ----- CPU = 694.1435 (sec) ----------------
	+TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762
	+PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502
	+E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587
	+E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468
	+Volume = 10952.0287
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.09005 1.94142e-06
	- 4 0.945046 0
	- 5 1.00005 7.55539e-06
	- 6 109.47 0.000679311
	----------------- Step 215000 ----- CPU = 605.9364 (sec) ----------------
	-TotEng = -3389.0625 KinEng = 659.6865 Temp = 304.5566
	-PotEng = -4048.7491 E_bond = 1.2247 E_angle = 5.1469
	-E_dihed = 1.7053 E_impro = 0.0000 E_vdwl = 727.0144
	-E_coul = 14699.6607 E_long = -19483.5011 Press = -1288.0986
	-Volume = 11118.5680
	+ 2 1.09006 5.4799e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.73391e-06
	+ 6 109.47 0.000367041
	+---------------- Step 215000 ----- CPU = 710.4942 (sec) ----------------
	+TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313
	+PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205
	+E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026
	+E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635
	+Volume = 10747.0883
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.09008 1.54383e-06
	- 4 0.945076 5.55112e-16
	- 5 1.00008 9.97884e-06
	- 6 109.47 0.000621632
	----------------- Step 220000 ----- CPU = 619.7612 (sec) ----------------
	-TotEng = -3393.4477 KinEng = 648.1112 Temp = 299.2127
	-PotEng = -4041.5589 E_bond = 0.3952 E_angle = 7.3460
	-E_dihed = 0.6832 E_impro = 0.0000 E_vdwl = 796.0523
	-E_coul = 14638.8101 E_long = -19484.8457 Press = 764.4643
	-Volume = 10737.6355
	+ 2 1.08993 2.12549e-06
	+ 4 0.944936 0
	+ 5 0.999933 8.52617e-06
	+ 6 109.47 0.000785741
	+---------------- Step 220000 ----- CPU = 726.5768 (sec) ----------------
	+TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823
	+PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958
	+E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836
	+E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253
	+Volume = 11057.5792
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.08999 4.37632e-07
	- 4 0.944992 0
	- 5 0.999992 5.67573e-06
	- 6 109.47 0.000459118
	----------------- Step 225000 ----- CPU = 633.9537 (sec) ----------------
	-TotEng = -3437.4228 KinEng = 641.8660 Temp = 296.3295
	-PotEng = -4079.2888 E_bond = 2.3250 E_angle = 4.1803
	-E_dihed = 1.1385 E_impro = 0.0000 E_vdwl = 787.6036
	-E_coul = 14609.6324 E_long = -19484.1687 Press = -439.4782
	-Volume = 10984.2877
	+ 2 1.08991 8.04685e-07
	+ 4 0.944922 0
	+ 5 0.999918 3.86893e-06
	+ 6 109.47 0.000359961
	+---------------- Step 225000 ----- CPU = 742.4518 (sec) ----------------
	+TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888
	+PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869
	+E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454
	+E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149
	+Volume = 10749.0914
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08994 2.34914e-06
	- 4 0.944954 1.77636e-15
	- 5 0.999947 8.17202e-06
	- 6 109.47 0.000764173
	----------------- Step 230000 ----- CPU = 648.0852 (sec) ----------------
	-TotEng = -3366.0432 KinEng = 669.6500 Temp = 309.1564
	-PotEng = -4035.6931 E_bond = 0.1248 E_angle = 3.9219
	-E_dihed = 2.1905 E_impro = 0.0000 E_vdwl = 705.0616
	-E_coul = 14735.7181 E_long = -19482.7101 Press = -1232.8274
	-Volume = 10986.2372
	+ 2 1.08992 3.53057e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.36183e-06
	+ 6 109.47 0.000490728
	+---------------- Step 230000 ----- CPU = 758.3313 (sec) ----------------
	+TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939
	+PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427
	+E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200
	+E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127
	+Volume = 10986.8590
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08989 5.01667e-06
	- 4 0.944905 4.44089e-16
	- 5 0.9999 9.56415e-06
	- 6 109.47 0.000975225
	----------------- Step 235000 ----- CPU = 661.9740 (sec) ----------------
	-TotEng = -3280.8094 KinEng = 676.8802 Temp = 312.4944
	-PotEng = -3957.6896 E_bond = 0.2284 E_angle = 4.0416
	-E_dihed = 0.2734 E_impro = 0.0000 E_vdwl = 724.5406
	-E_coul = 14793.6111 E_long = -19480.3847 Press = -369.9078
	-Volume = 11051.1921
	+ 2 1.0901 5.05331e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.11278e-05
	+ 6 109.47 0.0013406
	+---------------- Step 235000 ----- CPU = 774.6484 (sec) ----------------
	+TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357
	+PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678
	+E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262
	+E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055
	+Volume = 11151.6366
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.08999 1.57145e-06
	- 4 0.944991 0
	- 5 0.999991 8.68982e-06
	- 6 109.47 0.000712658
	----------------- Step 240000 ----- CPU = 675.4381 (sec) ----------------
	-TotEng = -3405.4164 KinEng = 655.8017 Temp = 302.7631
	-PotEng = -4061.2181 E_bond = 0.4313 E_angle = 2.6442
	-E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 723.1625
	-E_coul = 14697.9538 E_long = -19485.7667 Press = -856.2323
	-Volume = 10864.4276
	+ 2 1.09004 1.48148e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.09243e-06
	+ 6 109.47 0.000364929
	+---------------- Step 240000 ----- CPU = 791.3484 (sec) ----------------
	+TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339
	+PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665
	+E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813
	+E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198
	+Volume = 10740.0757
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.0899 7.08755e-07
	- 4 0.944916 0
	- 5 0.999912 4.62025e-06
	- 6 109.47 0.000504147
	----------------- Step 245000 ----- CPU = 689.3661 (sec) ----------------
	-TotEng = -3346.9327 KinEng = 659.9634 Temp = 304.6844
	-PotEng = -4006.8961 E_bond = 1.5175 E_angle = 1.6048
	-E_dihed = 0.6606 E_impro = 0.0000 E_vdwl = 765.3163
	-E_coul = 14708.2832 E_long = -19484.2784 Press = -3.4025
	-Volume = 11021.3647
	+ 2 1.09007 2.50242e-06
	+ 4 0.945064 0
	+ 5 1.00007 6.38826e-06
	+ 6 109.47 0.000565324
	+---------------- Step 245000 ----- CPU = 807.7896 (sec) ----------------
	+TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494
	+PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299
	+E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736
	+E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740
	+Volume = 11074.0642
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.08993 6.23978e-07
	- 4 0.94494 0
	- 5 0.999937 4.88834e-06
	- 6 109.47 0.000437851
	----------------- Step 250000 ----- CPU = 703.1925 (sec) ----------------
	-TotEng = -3452.3028 KinEng = 634.4117 Temp = 292.8881
	-PotEng = -4086.7145 E_bond = 0.7009 E_angle = 2.1564
	-E_dihed = 2.1773 E_impro = 0.0000 E_vdwl = 777.3463
	-E_coul = 14613.6787 E_long = -19482.7741 Press = 170.8687
	-Volume = 10681.4893
	+ 2 1.08988 5.24732e-07
	+ 4 0.944892 0
	+ 5 0.999887 4.85837e-06
	+ 6 109.47 0.000480311
	+---------------- Step 250000 ----- CPU = 824.3445 (sec) ----------------
	+TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352
	+PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949
	+E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349
	+E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309
	+Volume = 10898.9780
	SHAKE stats (type/ave/delta) on step 255000
	- 2 1.08998 2.59754e-06
	- 4 0.944984 0
	- 5 0.999983 1.17442e-05
	- 6 109.47 0.00142721
	----------------- Step 255000 ----- CPU = 716.6441 (sec) ----------------
	-TotEng = -3393.4349 KinEng = 628.3569 Temp = 290.0927
	-PotEng = -4021.7918 E_bond = 1.5053 E_angle = 2.2526
	-E_dihed = 0.3034 E_impro = 0.0000 E_vdwl = 775.0018
	-E_coul = 14682.5583 E_long = -19483.4131 Press = 65.2287
	-Volume = 11008.5082
	+ 2 1.09002 2.42748e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.23731e-05
	+ 6 109.47 0.00104868
	+---------------- Step 255000 ----- CPU = 839.4003 (sec) ----------------
	+TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755
	+PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900
	+E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556
	+E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881
	+Volume = 10886.4216
	SHAKE stats (type/ave/delta) on step 260000
	- 2 1.09008 1.8753e-06
	- 4 0.945069 0
	- 5 1.00007 1.21329e-05
	- 6 109.47 0.000996141
	----------------- Step 260000 ----- CPU = 730.5931 (sec) ----------------
	-TotEng = -3391.7519 KinEng = 650.9896 Temp = 300.5415
	-PotEng = -4042.7415 E_bond = 0.4647 E_angle = 2.9910
	-E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.7338
	-E_coul = 14667.6243 E_long = -19484.7394 Press = 299.3031
	-Volume = 10653.6444
	+ 2 1.08993 8.70408e-07
	+ 4 0.944942 0
	+ 5 0.999939 6.09646e-06
	+ 6 109.47 0.000577888
	+---------------- Step 260000 ----- CPU = 854.5087 (sec) ----------------
	+TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828
	+PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941
	+E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535
	+E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478
	+Volume = 11126.1377
	SHAKE stats (type/ave/delta) on step 265000
	- 2 1.09007 7.80295e-07
	- 4 0.945058 0
	- 5 1.00006 3.69589e-06
	- 6 109.47 0.000464785
	----------------- Step 265000 ----- CPU = 744.2746 (sec) ----------------
	-TotEng = -3346.9773 KinEng = 646.1896 Temp = 298.3255
	-PotEng = -3993.1670 E_bond = 0.8056 E_angle = 3.3269
	-E_dihed = 0.8810 E_impro = 0.0000 E_vdwl = 733.2275
	-E_coul = 14751.6682 E_long = -19483.0761 Press = -304.1284
	-Volume = 10886.1036
	+ 2 1.08996 4.23123e-06
	+ 4 0.944962 0
	+ 5 0.999961 7.18721e-06
	+ 6 109.47 0.000602108
	+---------------- Step 265000 ----- CPU = 869.5173 (sec) ----------------
	+TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454
	+PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487
	+E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303
	+E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733
	+Volume = 10698.3774
	SHAKE stats (type/ave/delta) on step 270000
	- 2 1.09005 8.56331e-07
	- 4 0.945043 1.44329e-15
	- 5 1.00005 3.98488e-06
	- 6 109.47 0.000384848
	----------------- Step 270000 ----- CPU = 758.0199 (sec) ----------------
	-TotEng = -3411.6809 KinEng = 622.9981 Temp = 287.6187
	-PotEng = -4034.6790 E_bond = 0.7628 E_angle = 3.0853
	-E_dihed = 0.2003 E_impro = 0.0000 E_vdwl = 729.7636
	-E_coul = 14716.8078 E_long = -19485.2987 Press = -1092.5014
	-Volume = 10959.9064
	+ 2 1.08996 9.33775e-07
	+ 4 0.944964 0
	+ 5 0.999963 5.86792e-06
	+ 6 109.47 0.000542276
	+---------------- Step 270000 ----- CPU = 884.5938 (sec) ----------------
	+TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070
	+PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571
	+E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635
	+E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211
	+Volume = 10831.2530
	SHAKE stats (type/ave/delta) on step 275000
	- 2 1.09002 1.78494e-06
	- 4 0.945014 0
	- 5 1.00002 8.20341e-06
	- 6 109.47 0.000566273
	----------------- Step 275000 ----- CPU = 771.2452 (sec) ----------------
	-TotEng = -3415.8406 KinEng = 628.5472 Temp = 290.1806
	-PotEng = -4044.3878 E_bond = 1.5831 E_angle = 4.4740
	-E_dihed = 0.2077 E_impro = 0.0000 E_vdwl = 758.3872
	-E_coul = 14675.8968 E_long = -19484.9365 Press = -700.4252
	-Volume = 10971.7842
	+ 2 1.08998 1.21502e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.43225e-06
	+ 6 109.47 0.000488216
	+---------------- Step 275000 ----- CPU = 900.0302 (sec) ----------------
	+TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328
	+PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389
	+E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440
	+E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920
	+Volume = 10821.5582
	SHAKE stats (type/ave/delta) on step 280000
	- 2 1.09004 1.05746e-06
	- 4 0.94504 0
	- 5 1.00004 6.80009e-06
	- 6 109.47 0.000459454
	----------------- Step 280000 ----- CPU = 785.4352 (sec) ----------------
	-TotEng = -3360.6122 KinEng = 625.6150 Temp = 288.8269
	-PotEng = -3986.2272 E_bond = 1.0717 E_angle = 4.2595
	-E_dihed = 0.3095 E_impro = 0.0000 E_vdwl = 770.6839
	-E_coul = 14720.2120 E_long = -19482.7638 Press = 122.4206
	-Volume = 11045.1445
	+ 2 1.09007 3.5088e-06
	+ 4 0.945062 0
	+ 5 1.00007 1.01647e-05
	+ 6 109.47 0.0010647
	+---------------- Step 280000 ----- CPU = 917.0587 (sec) ----------------
	+TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474
	+PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301
	+E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157
	+E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850
	+Volume = 10929.6561
	SHAKE stats (type/ave/delta) on step 285000
	- 2 1.08997 2.30042e-06
	- 4 0.94497 0
	- 5 0.999969 4.51092e-06
	- 6 109.47 0.000492748
	----------------- Step 285000 ----- CPU = 800.1822 (sec) ----------------
	-TotEng = -3372.4895 KinEng = 665.2040 Temp = 307.1039
	-PotEng = -4037.6935 E_bond = 0.9684 E_angle = 4.0160
	-E_dihed = 1.5354 E_impro = 0.0000 E_vdwl = 727.9488
	-E_coul = 14711.5809 E_long = -19483.7431 Press = -1243.2637
	-Volume = 11235.1470
	+ 2 1.09001 3.75429e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.50484e-06
	+ 6 109.47 0.000396044
	+---------------- Step 285000 ----- CPU = 933.9739 (sec) ----------------
	+TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275
	+PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136
	+E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483
	+Volume = 10766.6125
	SHAKE stats (type/ave/delta) on step 290000
	- 2 1.09006 2.32466e-06
	- 4 0.94505 0
	- 5 1.00005 1.198e-05
	- 6 109.47 0.00090934
	----------------- Step 290000 ----- CPU = 814.7881 (sec) ----------------
	-TotEng = -3355.5790 KinEng = 644.1081 Temp = 297.3646
	-PotEng = -3999.6871 E_bond = 1.8360 E_angle = 7.3357
	-E_dihed = 1.2404 E_impro = 0.0000 E_vdwl = 748.7079
	-E_coul = 14725.6222 E_long = -19484.4293 Press = -114.9430
	-Volume = 11013.9543
	+ 2 1.08998 6.60152e-07
	+ 4 0.944986 0
	+ 5 0.999986 6.494e-06
	+ 6 109.47 0.000476754
	+---------------- Step 290000 ----- CPU = 951.0400 (sec) ----------------
	+TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630
	+PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344
	+E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793
	+Volume = 10844.0352
	SHAKE stats (type/ave/delta) on step 295000
	- 2 1.09003 5.8942e-07
	- 4 0.945025 5.55112e-16
	- 5 1.00003 5.11089e-06
	- 6 109.47 0.000361538
	----------------- Step 295000 ----- CPU = 828.7821 (sec) ----------------
	-TotEng = -3339.5479 KinEng = 653.4315 Temp = 301.6689
	-PotEng = -3992.9794 E_bond = 0.1497 E_angle = 3.2601
	-E_dihed = 0.4316 E_impro = 0.0000 E_vdwl = 775.9170
	-E_coul = 14710.0372 E_long = -19482.7749 Press = 412.7575
	-Volume = 11007.1610
	+ 2 1.09012 1.54783e-06
	+ 4 0.945103 0
	+ 5 1.00011 7.97141e-06
	+ 6 109.47 0.000742281
	+---------------- Step 295000 ----- CPU = 968.0320 (sec) ----------------
	+TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678
	+PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436
	+E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954
	+E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355
	+Volume = 10959.0091
	SHAKE stats (type/ave/delta) on step 300000
	- 2 1.08989 1.02969e-06
	- 4 0.944908 0
	- 5 0.999904 9.99104e-06
	- 6 109.47 0.000856099
	----------------- Step 300000 ----- CPU = 843.7637 (sec) ----------------
	-TotEng = -3393.8324 KinEng = 657.5807 Temp = 303.5844
	-PotEng = -4051.4130 E_bond = 0.0463 E_angle = 3.7668
	-E_dihed = 1.3777 E_impro = 0.0000 E_vdwl = 773.5077
	-E_coul = 14654.3117 E_long = -19484.4232 Press = -263.7157
	-Volume = 11110.9802
	+ 2 1.09014 8.28925e-07
	+ 4 0.945117 0
	+ 5 1.00013 6.23536e-06
	+ 6 109.47 0.000594452
	+---------------- Step 300000 ----- CPU = 985.3121 (sec) ----------------
	+TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827
	+PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087
	+E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935
	+E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949
	+Volume = 10681.2971
	SHAKE stats (type/ave/delta) on step 305000
	- 2 1.09006 1.57299e-06
	- 4 0.94505 0
	- 5 1.00005 1.2963e-05
	- 6 109.47 0.000890032
	----------------- Step 305000 ----- CPU = 858.2814 (sec) ----------------
	-TotEng = -3347.6689 KinEng = 638.8984 Temp = 294.9594
	-PotEng = -3986.5673 E_bond = 0.7328 E_angle = 5.1867
	-E_dihed = 1.0939 E_impro = 0.0000 E_vdwl = 782.0337
	-E_coul = 14707.3950 E_long = -19483.0093 Press = 669.2497
	-Volume = 10956.4941
	+ 2 1.09002 1.4037e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.31735e-06
	+ 6 109.47 0.000874676
	+---------------- Step 305000 ----- CPU = 1002.3824 (sec) ----------------
	+TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769
	+PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002
	+E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435
	+E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702
	+Volume = 10840.8021
	SHAKE stats (type/ave/delta) on step 310000
	- 2 1.08993 2.61655e-07
	- 4 0.944942 1.22125e-15
	- 5 0.999939 4.63114e-06
	- 6 109.47 0.000366812
	----------------- Step 310000 ----- CPU = 873.1450 (sec) ----------------
	-TotEng = -3411.9292 KinEng = 640.3854 Temp = 295.6459
	-PotEng = -4052.3146 E_bond = 1.3503 E_angle = 4.2004
	-E_dihed = 0.1480 E_impro = 0.0000 E_vdwl = 736.8087
	-E_coul = 14688.4725 E_long = -19483.2946 Press = -1225.9823
	-Volume = 11093.8031
	+ 2 1.08989 1.97669e-06
	+ 4 0.944905 0
	+ 5 0.9999 8.37803e-06
	+ 6 109.47 0.000627545
	+---------------- Step 310000 ----- CPU = 1019.3798 (sec) ----------------
	+TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946
	+PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949
	+E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050
	+Volume = 10853.4020
	SHAKE stats (type/ave/delta) on step 315000
	- 2 1.09002 8.2266e-06
	- 4 0.945023 0
	- 5 1.00002 1.61527e-05
	- 6 109.47 0.00129445
	----------------- Step 315000 ----- CPU = 887.6212 (sec) ----------------
	-TotEng = -3426.3316 KinEng = 624.3062 Temp = 288.2226
	-PotEng = -4050.6378 E_bond = 0.4729 E_angle = 4.4739
	-E_dihed = 0.2610 E_impro = 0.0000 E_vdwl = 770.8066
	-E_coul = 14657.3381 E_long = -19483.9902 Press = -416.5522
	-Volume = 10995.4762
	+ 2 1.08996 7.65503e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.64463e-06
	+ 6 109.47 0.000396119
	+---------------- Step 315000 ----- CPU = 1036.4644 (sec) ----------------
	+TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391
	+PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515
	+E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224
	+E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506
	+Volume = 10895.6213
	SHAKE stats (type/ave/delta) on step 320000
	- 2 1.09009 7.09265e-07
	- 4 0.945079 0
	- 5 1.00008 5.30391e-06
	- 6 109.47 0.000426605
	----------------- Step 320000 ----- CPU = 902.0739 (sec) ----------------
	-TotEng = -3399.7716 KinEng = 617.3023 Temp = 284.9892
	-PotEng = -4017.0739 E_bond = 0.0435 E_angle = 7.3572
	-E_dihed = 0.5813 E_impro = 0.0000 E_vdwl = 787.7470
	-E_coul = 14672.1398 E_long = -19484.9428 Press = 354.4066
	-Volume = 10981.6264
	+ 2 1.09008 7.50694e-07
	+ 4 0.94507 0
	+ 5 1.00008 6.73489e-06
	+ 6 109.47 0.000525186
	+---------------- Step 320000 ----- CPU = 1053.8310 (sec) ----------------
	+TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985
	+PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158
	+E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545
	+E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706
	+Volume = 11007.5899
	SHAKE stats (type/ave/delta) on step 325000
	- 2 1.09001 6.10253e-06
	- 4 0.945009 0
	- 5 1.00001 9.58967e-06
	- 6 109.47 0.000878822
	----------------- Step 325000 ----- CPU = 916.8033 (sec) ----------------
	-TotEng = -3330.9083 KinEng = 653.5803 Temp = 301.7376
	-PotEng = -3984.4885 E_bond = 0.2466 E_angle = 1.6105
	-E_dihed = 2.7416 E_impro = 0.0000 E_vdwl = 759.0780
	-E_coul = 14733.7704 E_long = -19481.9357 Press = 522.9974
	-Volume = 10778.5637
	+ 2 1.09008 5.53606e-07
	+ 4 0.945072 0
	+ 5 1.00008 5.40471e-06
	+ 6 109.47 0.000468089
	+---------------- Step 325000 ----- CPU = 1071.2632 (sec) ----------------
	+TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723
	+PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693
	+E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853
	+E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373
	+Volume = 11108.8193
	SHAKE stats (type/ave/delta) on step 330000
	- 2 1.08992 1.60433e-07
	- 4 0.944927 0
	- 5 0.999923 3.9233e-06
	- 6 109.47 0.000376596
	----------------- Step 330000 ----- CPU = 931.3590 (sec) ----------------
	-TotEng = -3378.0449 KinEng = 620.6453 Temp = 286.5325
	-PotEng = -3998.6902 E_bond = 0.1121 E_angle = 5.3108
	-E_dihed = 0.7288 E_impro = 0.0000 E_vdwl = 713.6951
	-E_coul = 14765.3425 E_long = -19483.8796 Press = -1110.7418
	-Volume = 11161.0140
	+ 2 1.09003 1.91812e-07
	+ 4 0.945029 0
	+ 5 1.00003 4.84014e-06
	+ 6 109.47 0.000340902
	+---------------- Step 330000 ----- CPU = 1088.4067 (sec) ----------------
	+TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412
	+PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662
	+E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962
	+Volume = 10695.6199
	SHAKE stats (type/ave/delta) on step 335000
	- 2 1.0901 6.01248e-07
	- 4 0.945088 0
	- 5 1.00009 3.52047e-06
	- 6 109.47 0.000388064
	----------------- Step 335000 ----- CPU = 945.0760 (sec) ----------------
	-TotEng = -3354.2653 KinEng = 686.8355 Temp = 317.0905
	-PotEng = -4041.1008 E_bond = 0.0260 E_angle = 4.6365
	-E_dihed = 1.2456 E_impro = 0.0000 E_vdwl = 802.3989
	-E_coul = 14636.1789 E_long = -19485.5868 Press = 838.3010
	-Volume = 10864.2353
	+ 2 1.0899 1.52466e-06
	+ 4 0.944909 0
	+ 5 0.999905 4.3372e-06
	+ 6 109.47 0.000531076
	+---------------- Step 335000 ----- CPU = 1105.8140 (sec) ----------------
	+TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440
	+PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779
	+E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058
	+E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058
	+Volume = 11139.1792
	SHAKE stats (type/ave/delta) on step 340000
	- 2 1.08992 1.4442e-06
	- 4 0.944932 0
	- 5 0.999929 6.54998e-06
	- 6 109.47 0.000544546
	----------------- Step 340000 ----- CPU = 959.2027 (sec) ----------------
	-TotEng = -3342.7499 KinEng = 638.4648 Temp = 294.7592
	-PotEng = -3981.2147 E_bond = 0.9068 E_angle = 4.5789
	-E_dihed = 1.0125 E_impro = 0.0000 E_vdwl = 780.0845
	-E_coul = 14718.7298 E_long = -19486.5272 Press = 967.1431
	-Volume = 10763.9233
	+ 2 1.08998 2.3296e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.5766e-06
	+ 6 109.47 0.000672176
	+---------------- Step 340000 ----- CPU = 1123.1132 (sec) ----------------
	+TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292
	+PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377
	+E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139
	+E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243
	+Volume = 10905.0795
	SHAKE stats (type/ave/delta) on step 345000
	- 2 1.08999 1.40954e-06
	- 4 0.944988 0
	- 5 0.999988 7.09035e-06
	- 6 109.47 0.000617899
	----------------- Step 345000 ----- CPU = 973.1641 (sec) ----------------
	-TotEng = -3410.7172 KinEng = 635.9333 Temp = 293.5905
	-PotEng = -4046.6504 E_bond = 0.2737 E_angle = 4.4732
	-E_dihed = 0.1509 E_impro = 0.0000 E_vdwl = 809.0549
	-E_coul = 14624.4007 E_long = -19485.0039 Press = 569.0128
	-Volume = 11130.4720
	+ 2 1.09001 3.91209e-07
	+ 4 0.945005 0
	+ 5 1.00001 5.23309e-06
	+ 6 109.47 0.000541478
	+---------------- Step 345000 ----- CPU = 1140.4575 (sec) ----------------
	+TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450
	+PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153
	+E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856
	+Volume = 10859.8099
	SHAKE stats (type/ave/delta) on step 350000
	- 2 1.0901 3.49958e-07
	- 4 0.945086 0
	- 5 1.00009 7.86028e-06
	- 6 109.47 0.000657628
	----------------- Step 350000 ----- CPU = 987.4358 (sec) ----------------
	-TotEng = -3371.8608 KinEng = 624.4198 Temp = 288.2751
	-PotEng = -3996.2806 E_bond = 1.7392 E_angle = 4.2036
	-E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 735.6753
	-E_coul = 14746.5263 E_long = -19485.0852 Press = -948.1135
	-Volume = 11110.3400
	+ 2 1.08999 4.12366e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.33567e-05
	+ 6 109.47 0.00180333
	+---------------- Step 350000 ----- CPU = 1157.8290 (sec) ----------------
	+TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635
	+PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662
	+E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154
	+E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975
	+Volume = 10861.4145
	SHAKE stats (type/ave/delta) on step 355000
	- 2 1.09003 4.0669e-07
	- 4 0.945029 0
	- 5 1.00003 3.89151e-06
	- 6 109.47 0.000396413
	----------------- Step 355000 ----- CPU = 1001.3532 (sec) ----------------
	-TotEng = -3387.6820 KinEng = 639.8990 Temp = 295.4214
	-PotEng = -4027.5810 E_bond = 0.1056 E_angle = 4.5392
	-E_dihed = 0.2338 E_impro = 0.0000 E_vdwl = 792.1603
	-E_coul = 14660.4581 E_long = -19485.0780 Press = 645.2974
	-Volume = 10922.9742
	+ 2 1.08985 4.97865e-06
	+ 4 0.944873 0
	+ 5 0.999867 8.55247e-06
	+ 6 109.47 0.000812995
	+---------------- Step 355000 ----- CPU = 1174.7983 (sec) ----------------
	+TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051
	+PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316
	+E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470
	+Volume = 11002.0132
	SHAKE stats (type/ave/delta) on step 360000
	- 2 1.08994 1.67725e-06
	- 4 0.944947 0
	- 5 0.999947 9.50518e-06
	- 6 109.47 0.000797186
	----------------- Step 360000 ----- CPU = 1015.3147 (sec) ----------------
	-TotEng = -3428.9786 KinEng = 638.1753 Temp = 294.6256
	-PotEng = -4067.1539 E_bond = 0.3449 E_angle = 2.8871
	-E_dihed = 0.3859 E_impro = 0.0000 E_vdwl = 776.5309
	-E_coul = 14637.5355 E_long = -19484.8383 Press = -333.7353
	-Volume = 11022.5050
	+ 2 1.09003 1.2677e-06
	+ 4 0.945027 0
	+ 5 1.00003 3.54576e-06
	+ 6 109.47 0.000381191
	+---------------- Step 360000 ----- CPU = 1191.8724 (sec) ----------------
	+TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030
	+PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579
	+E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039
	+Volume = 10890.6232
	SHAKE stats (type/ave/delta) on step 365000
	- 2 1.08995 1.51527e-06
	- 4 0.944957 0
	- 5 0.999958 1.15797e-05
	- 6 109.47 0.00103454
	----------------- Step 365000 ----- CPU = 1029.7701 (sec) ----------------
	-TotEng = -3391.5791 KinEng = 647.9741 Temp = 299.1494
	-PotEng = -4039.5532 E_bond = 1.0652 E_angle = 3.1976
	-E_dihed = 1.0929 E_impro = 0.0000 E_vdwl = 763.4951
	-E_coul = 14676.3871 E_long = -19484.7912 Press = -699.4853
	-Volume = 11152.4190
	+ 2 1.09011 1.53932e-06
	+ 4 0.945093 0
	+ 5 1.0001 6.53976e-06
	+ 6 109.47 0.000620583
	+---------------- Step 365000 ----- CPU = 1208.9354 (sec) ----------------
	+TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058
	+PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103
	+E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634
	+E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462
	+Volume = 11054.9992
	SHAKE stats (type/ave/delta) on step 370000
	- 2 1.08982 1.24825e-06
	- 4 0.94484 0
	- 5 0.999832 1.3998e-05
	- 6 109.47 0.00121199
	----------------- Step 370000 ----- CPU = 1044.3068 (sec) ----------------
	-TotEng = -3341.7091 KinEng = 666.8640 Temp = 307.8703
	-PotEng = -4008.5731 E_bond = 0.4468 E_angle = 5.1494
	-E_dihed = 1.0767 E_impro = 0.0000 E_vdwl = 805.7303
	-E_coul = 14661.7073 E_long = -19482.6836 Press = 868.2902
	-Volume = 10844.1264
	+ 2 1.09001 7.85954e-07
	+ 4 0.945007 0
	+ 5 1.00001 5.65626e-06
	+ 6 109.47 0.000720764
	+---------------- Step 370000 ----- CPU = 1226.1804 (sec) ----------------
	+TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085
	+PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390
	+E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063
	+E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736
	+Volume = 10973.8529
	SHAKE stats (type/ave/delta) on step 375000
	- 2 1.09001 2.50088e-06
	- 4 0.945006 0
	- 5 1.00001 8.53152e-06
	- 6 109.47 0.00058934
	----------------- Step 375000 ----- CPU = 1058.6417 (sec) ----------------
	-TotEng = -3436.6981 KinEng = 611.1511 Temp = 282.1494
	-PotEng = -4047.8492 E_bond = 0.4533 E_angle = 6.2349
	-E_dihed = 0.0840 E_impro = 0.0000 E_vdwl = 749.1197
	-E_coul = 14681.8067 E_long = -19485.5477 Press = -672.9533
	-Volume = 11075.6500
	+ 2 1.08995 6.35202e-07
	+ 4 0.944956 0
	+ 5 0.999955 4.83314e-06
	+ 6 109.47 0.000489793
	+---------------- Step 375000 ----- CPU = 1243.3345 (sec) ----------------
	+TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681
	+PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153
	+E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864
	+E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188
	+Volume = 11120.4803
	SHAKE stats (type/ave/delta) on step 380000
	- 2 1.09011 3.42561e-06
	- 4 0.945099 0
	- 5 1.0001 1.21367e-05
	- 6 109.47 0.000709966
	----------------- Step 380000 ----- CPU = 1071.4804 (sec) ----------------
	-TotEng = -3405.8846 KinEng = 643.7386 Temp = 297.1940
	-PotEng = -4049.6232 E_bond = 0.1151 E_angle = 3.6848
	-E_dihed = 0.0481 E_impro = 0.0000 E_vdwl = 817.5715
	-E_coul = 14613.3499 E_long = -19484.3927 Press = 735.9106
	-Volume = 10981.4969
	+ 2 1.08992 1.19737e-06
	+ 4 0.944931 0
	+ 5 0.999928 4.35719e-06
	+ 6 109.47 0.000543346
	+---------------- Step 380000 ----- CPU = 1258.7443 (sec) ----------------
	+TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547
	+PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508
	+E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728
	+E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612
	+Volume = 10867.8760
	SHAKE stats (type/ave/delta) on step 385000
	- 2 1.09005 5.60398e-07
	- 4 0.945042 0
	- 5 1.00005 7.17991e-06
	- 6 109.47 0.000704571
	----------------- Step 385000 ----- CPU = 1084.3675 (sec) ----------------
	-TotEng = -3368.7327 KinEng = 625.1079 Temp = 288.5928
	-PotEng = -3993.8406 E_bond = 1.1073 E_angle = 5.0219
	-E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 808.4052
	-E_coul = 14674.6326 E_long = -19483.4949 Press = 926.3192
	-Volume = 10912.8330
	+ 2 1.08998 3.76999e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.78201e-06
	+ 6 109.47 0.00042623
	+---------------- Step 385000 ----- CPU = 1274.1500 (sec) ----------------
	+TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899
	+PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068
	+E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491
	+E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062
	+Volume = 11007.1962
	SHAKE stats (type/ave/delta) on step 390000
	- 2 1.08995 1.22248e-06
	- 4 0.944961 0
	- 5 0.999959 5.62852e-06
	- 6 109.47 0.000493522
	----------------- Step 390000 ----- CPU = 1097.8935 (sec) ----------------
	-TotEng = -3387.8820 KinEng = 650.7206 Temp = 300.4174
	-PotEng = -4038.6026 E_bond = 0.5182 E_angle = 5.2240
	-E_dihed = 1.0865 E_impro = 0.0000 E_vdwl = 772.1781
	-E_coul = 14667.9993 E_long = -19485.6087 Press = 89.0147
	-Volume = 10929.2619
	+ 2 1.08997 3.1716e-07
	+ 4 0.944972 0
	+ 5 0.999971 3.89273e-06
	+ 6 109.47 0.000455018
	+---------------- Step 390000 ----- CPU = 1289.3729 (sec) ----------------
	+TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959
	+PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775
	+E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490
	+E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155
	+Volume = 11368.8605
	SHAKE stats (type/ave/delta) on step 395000
	- 2 1.09009 5.87708e-07
	- 4 0.945077 0
	- 5 1.00008 4.59377e-06
	- 6 109.47 0.000420898
	----------------- Step 395000 ----- CPU = 1111.1581 (sec) ----------------
	-TotEng = -3390.0308 KinEng = 632.6180 Temp = 292.0599
	-PotEng = -4022.6488 E_bond = 0.1495 E_angle = 5.4100
	-E_dihed = 2.5976 E_impro = 0.0000 E_vdwl = 749.6982
	-E_coul = 14703.4339 E_long = -19483.9380 Press = -480.3803
	-Volume = 11010.3591
	+ 2 1.08989 5.77479e-07
	+ 4 0.944907 0
	+ 5 0.9999 5.45326e-06
	+ 6 109.47 0.000480698
	+---------------- Step 395000 ----- CPU = 1304.4150 (sec) ----------------
	+TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523
	+PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326
	+E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816
	+E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164
	+Volume = 10751.2667
	SHAKE stats (type/ave/delta) on step 400000
	- 2 1.08992 1.02199e-07
	- 4 0.944929 0
	- 5 0.999926 3.77374e-06
	- 6 109.47 0.000353972
	----------------- Step 400000 ----- CPU = 1124.2758 (sec) ----------------
	-TotEng = -3423.1924 KinEng = 652.2231 Temp = 301.1110
	-PotEng = -4075.4155 E_bond = 1.7672 E_angle = 4.2334
	-E_dihed = 0.9897 E_impro = 0.0000 E_vdwl = 808.9440
	-E_coul = 14594.5986 E_long = -19485.9485 Press = 263.1295
	-Volume = 10871.5748
	+ 2 1.08991 1.80739e-06
	+ 4 0.944919 0
	+ 5 0.999915 7.62658e-06
	+ 6 109.47 0.0006159
	+---------------- Step 400000 ----- CPU = 1319.3375 (sec) ----------------
	+TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503
	+PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884
	+E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154
	+E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972
	+Volume = 11015.2172
	SHAKE stats (type/ave/delta) on step 405000
	- 2 1.08992 1.13826e-06
	- 4 0.944927 0
	- 5 0.999926 8.69662e-06
	- 6 109.47 0.0007663
	----------------- Step 405000 ----- CPU = 1138.3552 (sec) ----------------
	-TotEng = -3422.0404 KinEng = 652.0387 Temp = 301.0259
	-PotEng = -4074.0791 E_bond = 0.4727 E_angle = 6.3218
	-E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 750.0670
	-E_coul = 14652.9719 E_long = -19484.8172 Press = -913.0808
	-Volume = 11023.7236
	+ 2 1.09006 1.60026e-06
	+ 4 0.945052 0
	+ 5 1.00006 4.76107e-06
	+ 6 109.47 0.000425771
	+---------------- Step 405000 ----- CPU = 1335.8011 (sec) ----------------
	+TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618
	+PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802
	+E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816
	+E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719
	+Volume = 11041.7228
	SHAKE stats (type/ave/delta) on step 410000
	- 2 1.08986 5.53442e-07
	- 4 0.944875 1.66533e-15
	- 5 0.999869 4.99514e-06
	- 6 109.47 0.000407644
	----------------- Step 410000 ----- CPU = 1152.4654 (sec) ----------------
	-TotEng = -3350.0663 KinEng = 678.2478 Temp = 313.1258
	-PotEng = -4028.3141 E_bond = 0.0914 E_angle = 3.6756
	-E_dihed = 0.2086 E_impro = 0.0000 E_vdwl = 806.6121
	-E_coul = 14642.6086 E_long = -19481.5103 Press = 715.3788
	-Volume = 11034.3974
	+ 2 1.08992 2.24393e-06
	+ 4 0.944929 0
	+ 5 0.999925 7.79285e-06
	+ 6 109.47 0.000542957
	+---------------- Step 410000 ----- CPU = 1352.0268 (sec) ----------------
	+TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087
	+PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996
	+E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883
	+E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894
	+Volume = 10817.6505
	SHAKE stats (type/ave/delta) on step 415000
	- 2 1.09002 9.05879e-08
	- 4 0.945015 0
	- 5 1.00002 3.81053e-06
	- 6 109.47 0.000367389
	----------------- Step 415000 ----- CPU = 1167.1888 (sec) ----------------
	-TotEng = -3402.9100 KinEng = 646.7323 Temp = 298.5761
	-PotEng = -4049.6422 E_bond = 0.2049 E_angle = 2.8999
	-E_dihed = 0.5848 E_impro = 0.0000 E_vdwl = 807.9307
	-E_coul = 14621.7035 E_long = -19482.9661 Press = 808.5438
	-Volume = 10775.4704
	+ 2 1.08999 5.23042e-07
	+ 4 0.94499 0
	+ 5 0.99999 5.34202e-06
	+ 6 109.47 0.00042026
	+---------------- Step 415000 ----- CPU = 1368.9173 (sec) ----------------
	+TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935
	+PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733
	+E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436
	+E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351
	+Volume = 10964.4967
	SHAKE stats (type/ave/delta) on step 420000
	- 2 1.08992 6.69657e-07
	- 4 0.94493 0
	- 5 0.999927 5.33899e-06
	- 6 109.47 0.000449877
	----------------- Step 420000 ----- CPU = 1182.1465 (sec) ----------------
	-TotEng = -3381.5709 KinEng = 647.9212 Temp = 299.1249
	-PotEng = -4029.4920 E_bond = 0.6760 E_angle = 2.6425
	-E_dihed = 1.2676 E_impro = 0.0000 E_vdwl = 787.0387
	-E_coul = 14664.0793 E_long = -19485.1961 Press = 705.0356
	-Volume = 10710.5606
	+ 2 1.08995 6.06822e-07
	+ 4 0.944957 0
	+ 5 0.999956 5.60492e-06
	+ 6 109.47 0.000499585
	+---------------- Step 420000 ----- CPU = 1385.4254 (sec) ----------------
	+TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150
	+PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987
	+E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435
	+E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588
	+Volume = 10813.6058
	SHAKE stats (type/ave/delta) on step 425000
	- 2 1.08994 2.04534e-06
	- 4 0.944944 0
	- 5 0.999942 6.59171e-06
	- 6 109.47 0.000622941
	----------------- Step 425000 ----- CPU = 1197.5141 (sec) ----------------
	-TotEng = -3358.2003 KinEng = 673.3503 Temp = 310.8648
	-PotEng = -4031.5505 E_bond = 2.6817 E_angle = 2.8741
	-E_dihed = 1.3441 E_impro = 0.0000 E_vdwl = 716.3250
	-E_coul = 14725.6301 E_long = -19480.4054 Press = -1136.7317
	-Volume = 10769.6707
	+ 2 1.09001 1.06731e-06
	+ 4 0.945006 6.66134e-16
	+ 5 1.00001 5.73519e-06
	+ 6 109.47 0.000436467
	+---------------- Step 425000 ----- CPU = 1402.0412 (sec) ----------------
	+TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133
	+PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510
	+E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027
	+E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047
	+Volume = 10895.9889
	SHAKE stats (type/ave/delta) on step 430000
	- 2 1.09001 1.87618e-07
	- 4 0.945012 0
	- 5 1.00001 5.40765e-06
	- 6 109.47 0.000473188
	----------------- Step 430000 ----- CPU = 1212.3985 (sec) ----------------
	-TotEng = -3325.8045 KinEng = 660.0039 Temp = 304.7032
	-PotEng = -3985.8084 E_bond = 0.0881 E_angle = 4.5603
	-E_dihed = 1.7041 E_impro = 0.0000 E_vdwl = 731.8665
	-E_coul = 14761.5369 E_long = -19485.5644 Press = -399.3240
	-Volume = 10897.9644
	+ 2 1.08991 5.78176e-07
	+ 4 0.944923 0
	+ 5 0.999919 4.33668e-06
	+ 6 109.47 0.000456808
	+---------------- Step 430000 ----- CPU = 1418.5571 (sec) ----------------
	+TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974
	+PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521
	+E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174
	+E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085
	+Volume = 10880.4527
	SHAKE stats (type/ave/delta) on step 435000
	- 2 1.09018 1.19772e-07
	- 4 0.945159 0
	- 5 1.00017 4.28326e-06
	- 6 109.47 0.000378648
	----------------- Step 435000 ----- CPU = 1227.2624 (sec) ----------------
	-TotEng = -3405.4791 KinEng = 664.3948 Temp = 306.7303
	-PotEng = -4069.8740 E_bond = 0.0670 E_angle = 2.3590
	-E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 828.2998
	-E_coul = 14585.1972 E_long = -19486.0339 Press = 778.7688
	-Volume = 11021.6545
	+ 2 1.08999 9.29352e-07
	+ 4 0.944989 0
	+ 5 0.99999 4.32397e-06
	+ 6 109.47 0.000454042
	+---------------- Step 435000 ----- CPU = 1435.1253 (sec) ----------------
	+TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767
	+PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082
	+E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085
	+E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903
	+Volume = 10808.3791
	SHAKE stats (type/ave/delta) on step 440000
	- 2 1.08997 9.99815e-07
	- 4 0.944975 0
	- 5 0.999974 6.13073e-06
	- 6 109.47 0.000468751
	----------------- Step 440000 ----- CPU = 1242.3088 (sec) ----------------
	-TotEng = -3352.1916 KinEng = 662.5549 Temp = 305.8809
	-PotEng = -4014.7465 E_bond = 0.3234 E_angle = 5.6427
	-E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 794.2691
	-E_coul = 14669.8734 E_long = -19485.4631 Press = 44.6873
	-Volume = 11315.0109
	+ 2 1.08999 9.15212e-07
	+ 4 0.944993 0
	+ 5 0.999994 8.61666e-06
	+ 6 109.47 0.000549382
	+---------------- Step 440000 ----- CPU = 1451.8081 (sec) ----------------
	+TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825
	+PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673
	+E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585
	+E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310
	+Volume = 10997.6450
	SHAKE stats (type/ave/delta) on step 445000
	- 2 1.08998 3.55554e-07
	- 4 0.944982 0
	- 5 0.999982 4.17532e-06
	- 6 109.47 0.000370282
	----------------- Step 445000 ----- CPU = 1257.3101 (sec) ----------------
	-TotEng = -3419.8569 KinEng = 644.3328 Temp = 297.4683
	-PotEng = -4064.1897 E_bond = 1.4909 E_angle = 3.2672
	-E_dihed = 0.4243 E_impro = 0.0000 E_vdwl = 834.8251
	-E_coul = 14582.7546 E_long = -19486.9518 Press = 1610.6598
	-Volume = 10499.1432
	+ 2 1.0899 4.92689e-08
	+ 4 0.944912 0
	+ 5 0.999907 4.42843e-06
	+ 6 109.47 0.000350105
	+---------------- Step 445000 ----- CPU = 1468.6414 (sec) ----------------
	+TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262
	+PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647
	+E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847
	+E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420
	+Volume = 10913.2081
	SHAKE stats (type/ave/delta) on step 450000
	- 2 1.08982 3.4764e-06
	- 4 0.944843 0
	- 5 0.999834 1.15633e-05
	- 6 109.47 0.00138818
	----------------- Step 450000 ----- CPU = 1272.5898 (sec) ----------------
	-TotEng = -3387.7175 KinEng = 629.1381 Temp = 290.4534
	-PotEng = -4016.8556 E_bond = 0.1154 E_angle = 4.0556
	-E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 775.5321
	-E_coul = 14688.5549 E_long = -19485.2499 Press = -79.8079
	-Volume = 11169.2765
	+ 2 1.09001 2.71028e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.33031e-06
	+ 6 109.47 0.000592013
	+---------------- Step 450000 ----- CPU = 1485.5911 (sec) ----------------
	+TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850
	+PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604
	+E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378
	+E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461
	+Volume = 10701.3685
	SHAKE stats (type/ave/delta) on step 455000
	- 2 1.08996 2.61734e-07
	- 4 0.944964 0
	- 5 0.999963 5.47126e-06
	- 6 109.47 0.00042643
	----------------- Step 455000 ----- CPU = 1287.4510 (sec) ----------------
	-TotEng = -3390.8672 KinEng = 650.1185 Temp = 300.1394
	-PotEng = -4040.9857 E_bond = 0.3327 E_angle = 4.8935
	-E_dihed = 0.3655 E_impro = 0.0000 E_vdwl = 768.5510
	-E_coul = 14669.3462 E_long = -19484.4746 Press = -658.5877
	-Volume = 11257.8547
	+ 2 1.09009 8.88855e-07
	+ 4 0.945074 0
	+ 5 1.00008 5.59272e-06
	+ 6 109.47 0.000482408
	+---------------- Step 455000 ----- CPU = 1502.1922 (sec) ----------------
	+TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966
	+PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584
	+E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779
	+E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270
	+Volume = 10896.3826
	SHAKE stats (type/ave/delta) on step 460000
	- 2 1.08992 1.42778e-06
	- 4 0.944935 0
	- 5 0.999931 7.3122e-06
	- 6 109.47 0.000692625
	----------------- Step 460000 ----- CPU = 1302.1524 (sec) ----------------
	-TotEng = -3390.0330 KinEng = 665.9828 Temp = 307.4634
	-PotEng = -4056.0158 E_bond = 0.5163 E_angle = 4.8350
	-E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 734.4707
	-E_coul = 14688.5589 E_long = -19484.9549 Press = -743.6656
	-Volume = 10983.6991
	+ 2 1.08995 3.23681e-06
	+ 4 0.944956 0
	+ 5 0.999954 6.5967e-06
	+ 6 109.47 0.000550404
	+---------------- Step 460000 ----- CPU = 1518.8475 (sec) ----------------
	+TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363
	+PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515
	+E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107
	+E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092
	+Volume = 10852.9270
	SHAKE stats (type/ave/delta) on step 465000
	- 2 1.09002 1.91601e-06
	- 4 0.94502 0
	- 5 1.00002 4.10873e-06
	- 6 109.47 0.000463377
	----------------- Step 465000 ----- CPU = 1316.4789 (sec) ----------------
	-TotEng = -3461.5934 KinEng = 632.7046 Temp = 292.0999
	-PotEng = -4094.2981 E_bond = 0.5372 E_angle = 4.7447
	-E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 818.7619
	-E_coul = 14566.6722 E_long = -19485.5287 Press = 288.4393
	-Volume = 11065.7679
	+ 2 1.09001 3.26702e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.98256e-06
	+ 6 109.47 0.000347361
	+---------------- Step 465000 ----- CPU = 1535.5349 (sec) ----------------
	+TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015
	+PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089
	+E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719
	+E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626
	+Volume = 10801.5903
	SHAKE stats (type/ave/delta) on step 470000
	- 2 1.08988 4.26373e-07
	- 4 0.944893 0
	- 5 0.999888 4.43181e-06
	- 6 109.47 0.000414093
	----------------- Step 470000 ----- CPU = 1331.1303 (sec) ----------------
	-TotEng = -3367.1757 KinEng = 672.2731 Temp = 310.3675
	-PotEng = -4039.4488 E_bond = 0.0686 E_angle = 6.0900
	-E_dihed = 0.1775 E_impro = 0.0000 E_vdwl = 747.3748
	-E_coul = 14692.4107 E_long = -19485.5704 Press = -543.7901
	-Volume = 10945.6616
	+ 2 1.09001 1.02709e-06
	+ 4 0.94501 0
	+ 5 1.00001 6.23374e-06
	+ 6 109.47 0.000556454
	+---------------- Step 470000 ----- CPU = 1552.4197 (sec) ----------------
	+TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412
	+PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027
	+E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427
	+E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188
	+Volume = 10786.9617
	SHAKE stats (type/ave/delta) on step 475000
	- 2 1.09001 2.419e-06
	- 4 0.945009 1.22125e-15
	- 5 1.00001 6.82505e-06
	- 6 109.47 0.000675551
	----------------- Step 475000 ----- CPU = 1345.5387 (sec) ----------------
	-TotEng = -3356.3720 KinEng = 626.8905 Temp = 289.4157
	-PotEng = -3983.2625 E_bond = 0.8886 E_angle = 6.0871
	-E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 780.2802
	-E_coul = 14713.3252 E_long = -19483.9121 Press = 814.6896
	-Volume = 10728.2640
	+ 2 1.08993 1.64749e-06
	+ 4 0.94494 0
	+ 5 0.999937 6.95141e-06
	+ 6 109.47 0.000777176
	+---------------- Step 475000 ----- CPU = 1569.0853 (sec) ----------------
	+TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700
	+PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252
	+E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742
	+E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633
	+Volume = 11020.9659
	SHAKE stats (type/ave/delta) on step 480000
	- 2 1.08999 3.7024e-06
	- 4 0.944987 0
	- 5 0.999987 1.32288e-05
	- 6 109.47 0.00149589
	----------------- Step 480000 ----- CPU = 1360.0285 (sec) ----------------
	-TotEng = -3394.5206 KinEng = 650.3166 Temp = 300.2308
	-PotEng = -4044.8372 E_bond = 0.7741 E_angle = 2.7299
	-E_dihed = 1.6724 E_impro = 0.0000 E_vdwl = 750.7112
	-E_coul = 14686.3590 E_long = -19487.0837 Press = -522.7034
	-Volume = 10975.0918
	+ 2 1.09001 2.96347e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.68444e-06
	+ 6 109.47 0.000387062
	+---------------- Step 480000 ----- CPU = 1585.7367 (sec) ----------------
	+TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405
	+PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009
	+E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075
	+Volume = 10971.8890
	SHAKE stats (type/ave/delta) on step 485000
	- 2 1.08999 2.15592e-06
	- 4 0.94499 0
	- 5 0.999991 1.05956e-05
	- 6 109.47 0.00100066
	----------------- Step 485000 ----- CPU = 1374.0552 (sec) ----------------
	-TotEng = -3386.5290 KinEng = 629.8329 Temp = 290.7741
	-PotEng = -4016.3619 E_bond = 0.1154 E_angle = 2.0541
	-E_dihed = 0.5722 E_impro = 0.0000 E_vdwl = 769.2471
	-E_coul = 14698.5023 E_long = -19486.8530 Press = -89.0521
	-Volume = 11099.6251
	+ 2 1.09003 1.52518e-06
	+ 4 0.945022 0
	+ 5 1.00002 4.95675e-06
	+ 6 109.47 0.000458824
	+---------------- Step 485000 ----- CPU = 1602.4959 (sec) ----------------
	+TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136
	+PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537
	+E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588
	+E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082
	+Volume = 10877.4888
	SHAKE stats (type/ave/delta) on step 490000
	- 2 1.08995 3.78129e-06
	- 4 0.944953 0
	- 5 0.999952 1.10282e-05
	- 6 109.47 0.00148423
	----------------- Step 490000 ----- CPU = 1387.7566 (sec) ----------------
	-TotEng = -3364.0105 KinEng = 654.0601 Temp = 301.9591
	-PotEng = -4018.0706 E_bond = 0.9178 E_angle = 3.8728
	-E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 765.2406
	-E_coul = 14696.4763 E_long = -19484.7145 Press = 428.4948
	-Volume = 10752.6694
	+ 2 1.08989 1.51165e-06
	+ 4 0.944906 0
	+ 5 0.999901 4.55963e-06
	+ 6 109.47 0.000464789
	+---------------- Step 490000 ----- CPU = 1619.3830 (sec) ----------------
	+TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056
	+PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495
	+E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749
	+E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262
	+Volume = 10936.5783
	SHAKE stats (type/ave/delta) on step 495000
	- 2 1.09003 6.54596e-07
	- 4 0.945028 0
	- 5 1.00003 4.6629e-06
	- 6 109.47 0.000474194
	----------------- Step 495000 ----- CPU = 1401.5419 (sec) ----------------
	-TotEng = -3449.2554 KinEng = 630.0658 Temp = 290.8817
	-PotEng = -4079.3212 E_bond = 0.2459 E_angle = 5.3448
	-E_dihed = 0.0547 E_impro = 0.0000 E_vdwl = 816.0602
	-E_coul = 14585.3125 E_long = -19486.3392 Press = 366.9972
	-Volume = 11064.4408
	+ 2 1.08997 6.66632e-07
	+ 4 0.944971 0
	+ 5 0.999971 4.26714e-06
	+ 6 109.47 0.000359576
	+---------------- Step 495000 ----- CPU = 1636.5346 (sec) ----------------
	+TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334
	+PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694
	+E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256
	+E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939
	+Volume = 11068.0287
	SHAKE stats (type/ave/delta) on step 500000
	- 2 1.08988 4.58687e-06
	- 4 0.944896 0
	- 5 0.999892 1.17065e-05
	- 6 109.47 0.0013242
	----------------- Step 500000 ----- CPU = 1416.2037 (sec) ----------------
	-TotEng = -3329.0004 KinEng = 661.5397 Temp = 305.4122
	-PotEng = -3990.5400 E_bond = 0.0800 E_angle = 5.8087
	-E_dihed = 0.8248 E_impro = 0.0000 E_vdwl = 722.9975
	-E_coul = 14761.4117 E_long = -19481.6627 Press = -505.9368
	-Volume = 10907.2259
	-SHAKE stats (type/ave/delta) on step 505000
	- 2 1.09002 4.20213e-06
	+ 2 1.09002 3.6892e-06
	4 0.945011 0
	- 5 1.00002 1.56693e-05
	- 6 109.47 0.00147248
	----------------- Step 505000 ----- CPU = 1429.1010 (sec) ----------------
	-TotEng = -3408.3154 KinEng = 632.5363 Temp = 292.0222
	-PotEng = -4040.8517 E_bond = 1.0854 E_angle = 2.5916
	-E_dihed = 0.3284 E_impro = 0.0000 E_vdwl = 728.0241
	-E_coul = 14711.1076 E_long = -19483.9889 Press = -865.5307
	-Volume = 11092.1373
	+ 5 1.00002 1.68297e-05
	+ 6 109.47 0.000959669
	+---------------- Step 500000 ----- CPU = 1653.6499 (sec) ----------------
	+TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870
	+PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903
	+E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683
	+E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048
	+Volume = 11214.0144
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08998 1.27946e-06
	+ 4 0.944983 0
	+ 5 0.999983 7.92992e-06
	+ 6 109.47 0.000868958
	+---------------- Step 505000 ----- CPU = 1669.4122 (sec) ----------------
	+TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852
	+PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784
	+E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884
	+E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084
	+Volume = 10886.5091
	SHAKE stats (type/ave/delta) on step 510000
	- 2 1.09003 1.4179e-06
	- 4 0.945022 0
	- 5 1.00003 7.91751e-06
	- 6 109.47 0.00066732
	----------------- Step 510000 ----- CPU = 1442.1885 (sec) ----------------
	-TotEng = -3358.8182 KinEng = 664.7660 Temp = 306.9017
	-PotEng = -4023.5842 E_bond = 0.3706 E_angle = 3.2936
	-E_dihed = 0.9598 E_impro = 0.0000 E_vdwl = 730.6253
	-E_coul = 14725.6923 E_long = -19484.5258 Press = -657.4969
	-Volume = 10924.3126
	+ 2 1.09006 7.81721e-07
	+ 4 0.945051 0
	+ 5 1.00005 6.37118e-06
	+ 6 109.47 0.000622826
	+---------------- Step 510000 ----- CPU = 1685.1774 (sec) ----------------
	+TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317
	+PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353
	+E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889
	+E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740
	+Volume = 11070.4658
	SHAKE stats (type/ave/delta) on step 515000
	- 2 1.09003 6.39501e-07
	- 4 0.945028 0
	- 5 1.00003 4.87688e-06
	- 6 109.47 0.000435139
	----------------- Step 515000 ----- CPU = 1455.1437 (sec) ----------------
	-TotEng = -3421.4987 KinEng = 662.9380 Temp = 306.0578
	-PotEng = -4084.4367 E_bond = 0.6960 E_angle = 2.7191
	-E_dihed = 0.8142 E_impro = 0.0000 E_vdwl = 793.3884
	-E_coul = 14603.0783 E_long = -19485.1328 Press = -74.6317
	-Volume = 11077.3375
	+ 2 1.08992 1.14244e-06
	+ 4 0.944931 0
	+ 5 0.999927 5.20337e-06
	+ 6 109.47 0.000535923
	+---------------- Step 515000 ----- CPU = 1700.9513 (sec) ----------------
	+TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309
	+PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339
	+E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618
	+E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519
	+Volume = 10875.8599
	SHAKE stats (type/ave/delta) on step 520000
	- 2 1.08999 3.41592e-07
	- 4 0.944994 0
	- 5 0.999994 3.43631e-06
	- 6 109.47 0.000416382
	----------------- Step 520000 ----- CPU = 1467.9014 (sec) ----------------
	-TotEng = -3350.0753 KinEng = 639.8264 Temp = 295.3879
	-PotEng = -3989.9017 E_bond = 0.0796 E_angle = 3.1087
	-E_dihed = 1.0931 E_impro = 0.0000 E_vdwl = 785.2019
	-E_coul = 14704.3983 E_long = -19483.7834 Press = 576.4971
	-Volume = 10967.4981
	+ 2 1.0899 2.20884e-06
	+ 4 0.944913 0
	+ 5 0.999909 6.78812e-06
	+ 6 109.47 0.000683026
	+---------------- Step 520000 ----- CPU = 1716.2659 (sec) ----------------
	+TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941
	+PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651
	+E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227
	+E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367
	+Volume = 10947.0154
	SHAKE stats (type/ave/delta) on step 525000
	- 2 1.09002 2.42649e-06
	- 4 0.945019 0
	- 5 1.00002 7.59392e-06
	- 6 109.47 0.000498934
	----------------- Step 525000 ----- CPU = 1480.4260 (sec) ----------------
	-TotEng = -3370.3845 KinEng = 613.4443 Temp = 283.2081
	-PotEng = -3983.8288 E_bond = 0.6725 E_angle = 3.7511
	-E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 711.4449
	-E_coul = 14783.3197 E_long = -19483.1613 Press = -989.7666
	-Volume = 11060.2102
	+ 2 1.08995 1.47469e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67192e-06
	+ 6 109.47 0.000662299
	+---------------- Step 525000 ----- CPU = 1732.0612 (sec) ----------------
	+TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167
	+PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661
	+E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425
	+E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671
	+Volume = 11074.0206
	SHAKE stats (type/ave/delta) on step 530000
	- 2 1.08998 1.40065e-06
	- 4 0.944978 0
	- 5 0.999978 5.04302e-06
	- 6 109.47 0.000551456
	----------------- Step 530000 ----- CPU = 1494.0773 (sec) ----------------
	-TotEng = -3369.2270 KinEng = 646.8109 Temp = 298.6124
	-PotEng = -4016.0379 E_bond = 1.1894 E_angle = 4.2705
	-E_dihed = 1.5625 E_impro = 0.0000 E_vdwl = 765.5043
	-E_coul = 14692.7688 E_long = -19481.3334 Press = 46.7969
	-Volume = 11092.5999
	+ 2 1.08999 7.32769e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.54523e-06
	+ 6 109.47 0.000441393
	+---------------- Step 530000 ----- CPU = 1748.8820 (sec) ----------------
	+TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575
	+PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514
	+E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601
	+E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030
	+Volume = 10809.7855
	SHAKE stats (type/ave/delta) on step 535000
	- 2 1.08991 1.13326e-06
	- 4 0.944926 3.21965e-15
	- 5 0.999922 8.16542e-06
	- 6 109.47 0.000831187
	----------------- Step 535000 ----- CPU = 1507.6241 (sec) ----------------
	-TotEng = -3341.4594 KinEng = 664.5433 Temp = 306.7989
	-PotEng = -4006.0027 E_bond = 0.2696 E_angle = 4.0641
	-E_dihed = 0.4841 E_impro = 0.0000 E_vdwl = 759.7161
	-E_coul = 14712.4263 E_long = -19482.9629 Press = 1092.5955
	-Volume = 10381.4334
	+ 2 1.08987 2.79455e-06
	+ 4 0.944888 0
	+ 5 0.999881 8.60595e-06
	+ 6 109.47 0.000728732
	+---------------- Step 535000 ----- CPU = 1765.2893 (sec) ----------------
	+TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217
	+PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556
	+E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852
	+E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610
	+Volume = 10864.5960
	SHAKE stats (type/ave/delta) on step 540000
	- 2 1.09007 6.7185e-07
	- 4 0.945061 0
	- 5 1.00007 4.93983e-06
	- 6 109.47 0.000473087
	----------------- Step 540000 ----- CPU = 1521.9048 (sec) ----------------
	-TotEng = -3363.2429 KinEng = 665.7130 Temp = 307.3389
	-PotEng = -4028.9560 E_bond = 0.2242 E_angle = 3.0027
	-E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 812.1895
	-E_coul = 14639.8103 E_long = -19484.4255 Press = 978.2657
	-Volume = 10869.7669
	+ 2 1.08997 4.26147e-07
	+ 4 0.944976 0
	+ 5 0.999975 6.15011e-06
	+ 6 109.47 0.000487554
	+---------------- Step 540000 ----- CPU = 1781.4518 (sec) ----------------
	+TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481
	+PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557
	+E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326
	+E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259
	+Volume = 10873.6537
	SHAKE stats (type/ave/delta) on step 545000
	- 2 1.09012 1.05865e-06
	- 4 0.9451 0
	- 5 1.00011 6.15725e-06
	- 6 109.47 0.00048702
	----------------- Step 545000 ----- CPU = 1536.6115 (sec) ----------------
	-TotEng = -3359.0077 KinEng = 659.3130 Temp = 304.3842
	-PotEng = -4018.3207 E_bond = 0.4570 E_angle = 1.7205
	-E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 775.0599
	-E_coul = 14686.7065 E_long = -19482.6268 Press = 310.0552
	-Volume = 10934.3629
	+ 2 1.09008 2.7972e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.42275e-06
	+ 6 109.47 0.000729401
	+---------------- Step 545000 ----- CPU = 1798.2041 (sec) ----------------
	+TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480
	+PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576
	+E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079
	+E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874
	+Volume = 11001.8032
	SHAKE stats (type/ave/delta) on step 550000
	- 2 1.08995 7.81043e-07
	- 4 0.944961 0
	- 5 0.999959 5.79338e-06
	- 6 109.47 0.000520667
	----------------- Step 550000 ----- CPU = 1550.7616 (sec) ----------------
	-TotEng = -3373.7469 KinEng = 622.2561 Temp = 287.2762
	-PotEng = -3996.0030 E_bond = 0.5829 E_angle = 4.9636
	-E_dihed = 0.3473 E_impro = 0.0000 E_vdwl = 742.6572
	-E_coul = 14739.4896 E_long = -19484.0435 Press = 211.7449
	-Volume = 10664.4260
	+ 2 1.08981 5.80618e-07
	+ 4 0.944839 0
	+ 5 0.99983 3.9528e-06
	+ 6 109.47 0.000373209
	+---------------- Step 550000 ----- CPU = 1815.0824 (sec) ----------------
	+TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280
	+PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544
	+E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731
	+E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833
	+Volume = 11036.1128
	SHAKE stats (type/ave/delta) on step 555000
	- 2 1.09001 6.44592e-07
	- 4 0.945009 1.11022e-16
	- 5 1.00001 4.2585e-06
	- 6 109.47 0.00036835
	----------------- Step 555000 ----- CPU = 1564.7089 (sec) ----------------
	-TotEng = -3396.8825 KinEng = 640.6325 Temp = 295.7600
	-PotEng = -4037.5150 E_bond = 0.2470 E_angle = 6.4307
	-E_dihed = 0.4570 E_impro = 0.0000 E_vdwl = 780.0019
	-E_coul = 14659.0786 E_long = -19483.7302 Press = 295.1818
	-Volume = 10828.3029
	+ 2 1.08993 1.83051e-06
	+ 4 0.944942 0
	+ 5 0.999939 4.04421e-06
	+ 6 109.47 0.000404012
	+---------------- Step 555000 ----- CPU = 1831.8119 (sec) ----------------
	+TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525
	+PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854
	+E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958
	+E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927
	+Volume = 10871.5024
	SHAKE stats (type/ave/delta) on step 560000
	- 2 1.09009 3.93502e-06
	- 4 0.945078 0
	- 5 1.00008 9.15124e-06
	- 6 109.47 0.000997391
	----------------- Step 560000 ----- CPU = 1579.8461 (sec) ----------------
	-TotEng = -3404.9551 KinEng = 623.5795 Temp = 287.8872
	-PotEng = -4028.5346 E_bond = 2.4271 E_angle = 4.2522
	-E_dihed = 0.5309 E_impro = 0.0000 E_vdwl = 763.3207
	-E_coul = 14686.8035 E_long = -19485.8691 Press = -167.5602
	-Volume = 10865.9042
	+ 2 1.08998 9.19455e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.12021e-06
	+ 6 109.47 0.000432057
	+---------------- Step 560000 ----- CPU = 1848.5241 (sec) ----------------
	+TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737
	+PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328
	+E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921
	+E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503
	+Volume = 10669.8619
	SHAKE stats (type/ave/delta) on step 565000
	- 2 1.08998 1.1156e-06
	- 4 0.94498 0
	- 5 0.999979 7.09335e-06
	- 6 109.47 0.000528749
	----------------- Step 565000 ----- CPU = 1595.0116 (sec) ----------------
	-TotEng = -3338.2913 KinEng = 695.6389 Temp = 321.1547
	-PotEng = -4033.9302 E_bond = 0.7454 E_angle = 5.1019
	-E_dihed = 0.5260 E_impro = 0.0000 E_vdwl = 759.5306
	-E_coul = 14682.2036 E_long = -19482.0377 Press = -388.5212
	-Volume = 10991.6583
	+ 2 1.09007 1.28648e-06
	+ 4 0.945058 0
	+ 5 1.00006 1.0484e-05
	+ 6 109.47 0.000888594
	+---------------- Step 565000 ----- CPU = 1865.3965 (sec) ----------------
	+TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001
	+PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896
	+E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134
	+E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357
	+Volume = 10785.4215
	SHAKE stats (type/ave/delta) on step 570000
	- 2 1.09002 9.33728e-07
	- 4 0.945015 0
	- 5 1.00002 5.86954e-06
	- 6 109.47 0.000551222
	----------------- Step 570000 ----- CPU = 1609.7679 (sec) ----------------
	-TotEng = -3380.5585 KinEng = 620.1578 Temp = 286.3074
	-PotEng = -4000.7162 E_bond = 1.0075 E_angle = 3.4105
	-E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 816.9669
	-E_coul = 14663.1478 E_long = -19485.4729 Press = 986.1757
	-Volume = 10946.2333
	+ 2 1.08995 8.03426e-07
	+ 4 0.944958 1.44329e-15
	+ 5 0.999956 8.12303e-06
	+ 6 109.47 0.000612885
	+---------------- Step 570000 ----- CPU = 1881.9727 (sec) ----------------
	+TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713
	+PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715
	+E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381
	+Volume = 11129.0028
	SHAKE stats (type/ave/delta) on step 575000
	- 2 1.09004 1.33507e-06
	- 4 0.945031 0
	- 5 1.00003 4.16172e-06
	- 6 109.47 0.000469585
	----------------- Step 575000 ----- CPU = 1624.3390 (sec) ----------------
	-TotEng = -3352.8701 KinEng = 645.2760 Temp = 297.9037
	-PotEng = -3998.1461 E_bond = 1.4064 E_angle = 4.0970
	-E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 753.9746
	-E_coul = 14726.4464 E_long = -19484.3074 Press = -261.4647
	-Volume = 10984.4832
	+ 2 1.09004 6.0499e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.81811e-06
	+ 6 109.47 0.000461844
	+---------------- Step 575000 ----- CPU = 1898.6891 (sec) ----------------
	+TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586
	+PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030
	+E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015
	+E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534
	+Volume = 11005.0281
	SHAKE stats (type/ave/delta) on step 580000
	- 2 1.08998 5.49161e-07
	- 4 0.944981 0
	- 5 0.999981 5.00505e-06
	- 6 109.47 0.000402635
	----------------- Step 580000 ----- CPU = 1638.4643 (sec) ----------------
	-TotEng = -3374.4110 KinEng = 647.5820 Temp = 298.9684
	-PotEng = -4021.9930 E_bond = 0.4768 E_angle = 5.2314
	-E_dihed = 0.2152 E_impro = 0.0000 E_vdwl = 753.4240
	-E_coul = 14698.7940 E_long = -19480.1344 Press = -186.5999
	-Volume = 11002.0149
	+ 2 1.09015 1.80916e-06
	+ 4 0.945128 0
	+ 5 1.00014 6.76263e-06
	+ 6 109.47 0.000668751
	+---------------- Step 580000 ----- CPU = 1915.3442 (sec) ----------------
	+TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976
	+PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173
	+E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427
	+E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641
	+Volume = 10893.5510
	SHAKE stats (type/ave/delta) on step 585000
	- 2 1.09001 8.01769e-06
	- 4 0.945005 1.88738e-15
	- 5 1.00001 1.53693e-05
	- 6 109.47 0.000877167
	----------------- Step 585000 ----- CPU = 1652.9301 (sec) ----------------
	-TotEng = -3341.7246 KinEng = 668.8581 Temp = 308.7909
	-PotEng = -4010.5826 E_bond = 0.2466 E_angle = 4.4982
	-E_dihed = 0.3733 E_impro = 0.0000 E_vdwl = 748.9142
	-E_coul = 14719.5989 E_long = -19484.2137 Press = -12.6024
	-Volume = 10777.1132
	+ 2 1.08999 1.43827e-06
	+ 4 0.944995 0
	+ 5 0.999994 6.87023e-06
	+ 6 109.47 0.000455201
	+---------------- Step 585000 ----- CPU = 1932.1765 (sec) ----------------
	+TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269
	+PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115
	+E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474
	+Volume = 11112.4710
	SHAKE stats (type/ave/delta) on step 590000
	- 2 1.09003 3.72121e-06
	- 4 0.945029 0
	- 5 1.00003 1.11731e-05
	- 6 109.47 0.000898557
	----------------- Step 590000 ----- CPU = 1666.6179 (sec) ----------------
	-TotEng = -3369.3952 KinEng = 699.2040 Temp = 322.8006
	-PotEng = -4068.5993 E_bond = 0.3757 E_angle = 2.8187
	-E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.4363
	-E_coul = 14642.6242 E_long = -19485.0383 Press = -192.3486
	-Volume = 10811.6381
	+ 2 1.08995 4.45304e-06
	+ 4 0.94496 0
	+ 5 0.999959 8.51957e-06
	+ 6 109.47 0.000744028
	+---------------- Step 590000 ----- CPU = 1948.8703 (sec) ----------------
	+TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056
	+PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678
	+E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805
	+E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332
	+Volume = 11232.5645
	SHAKE stats (type/ave/delta) on step 595000
	- 2 1.08997 1.11394e-06
	- 4 0.944975 0
	- 5 0.999975 5.66003e-06
	- 6 109.47 0.000453655
	----------------- Step 595000 ----- CPU = 1680.5842 (sec) ----------------
	-TotEng = -3347.6369 KinEng = 639.2395 Temp = 295.1169
	-PotEng = -3986.8764 E_bond = 0.8327 E_angle = 4.3575
	-E_dihed = 0.4160 E_impro = 0.0000 E_vdwl = 740.7739
	-E_coul = 14749.5832 E_long = -19482.8397 Press = -452.1435
	-Volume = 11072.6701
	+ 2 1.09003 3.59692e-06
	+ 4 0.945029 0
	+ 5 1.00003 9.62297e-06
	+ 6 109.47 0.00101026
	+---------------- Step 595000 ----- CPU = 1965.5788 (sec) ----------------
	+TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327
	+PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346
	+E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445
	+E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216
	+Volume = 10885.9795
	SHAKE stats (type/ave/delta) on step 600000
	- 2 1.09004 1.39608e-06
	- 4 0.945037 1.77636e-15
	- 5 1.00004 5.60639e-06
	- 6 109.47 0.000486429
	----------------- Step 600000 ----- CPU = 1694.3622 (sec) ----------------
	-TotEng = -3323.8105 KinEng = 668.0938 Temp = 308.4380
	-PotEng = -3991.9043 E_bond = 0.2387 E_angle = 6.5810
	-E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 791.0848
	-E_coul = 14692.3071 E_long = -19482.4603 Press = 1050.6514
	-Volume = 10805.4320
	+ 2 1.09002 3.63464e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.89083e-06
	+ 6 109.47 0.000378641
	+---------------- Step 600000 ----- CPU = 1982.4631 (sec) ----------------
	+TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365
	+PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785
	+E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353
	+E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015
	+Volume = 11026.1352
	SHAKE stats (type/ave/delta) on step 605000
	- 2 1.09 2.92801e-06
	- 4 0.944995 0
	- 5 0.999996 7.18194e-06
	- 6 109.47 0.000723922
	----------------- Step 605000 ----- CPU = 1708.7457 (sec) ----------------
	-TotEng = -3365.2064 KinEng = 652.2402 Temp = 301.1189
	-PotEng = -4017.4466 E_bond = 2.8500 E_angle = 3.9225
	-E_dihed = 0.2174 E_impro = 0.0000 E_vdwl = 772.3933
	-E_coul = 14687.3620 E_long = -19484.1917 Press = 401.0309
	-Volume = 11099.2744
	+ 2 1.08997 3.89215e-06
	+ 4 0.944979 0
	+ 5 0.999977 1.04308e-05
	+ 6 109.47 0.000948888
	+---------------- Step 605000 ----- CPU = 1999.0487 (sec) ----------------
	+TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110
	+PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603
	+E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139
	+E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980
	+Volume = 10765.9404
	SHAKE stats (type/ave/delta) on step 610000
	- 2 1.08996 4.21823e-06
	- 4 0.944964 0
	- 5 0.999962 6.9246e-06
	- 6 109.47 0.000761401
	----------------- Step 610000 ----- CPU = 1723.4926 (sec) ----------------
	-TotEng = -3330.6556 KinEng = 678.0181 Temp = 313.0198
	-PotEng = -4008.6737 E_bond = 0.9275 E_angle = 6.2207
	-E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 785.3228
	-E_coul = 14680.2668 E_long = -19481.6010 Press = 766.5653
	-Volume = 10767.0145
	+ 2 1.09007 1.00772e-06
	+ 4 0.945059 0
	+ 5 1.00006 6.84919e-06
	+ 6 109.47 0.000609613
	+---------------- Step 610000 ----- CPU = 2015.8078 (sec) ----------------
	+TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974
	+PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723
	+E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861
	+E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942
	+Volume = 10964.7547
	SHAKE stats (type/ave/delta) on step 615000
	- 2 1.09005 1.93402e-06
	- 4 0.945039 0
	- 5 1.00004 1.01124e-05
	- 6 109.47 0.000835365
	----------------- Step 615000 ----- CPU = 1738.7136 (sec) ----------------
	-TotEng = -3415.8157 KinEng = 636.4685 Temp = 293.8376
	-PotEng = -4052.2842 E_bond = 1.5508 E_angle = 6.6163
	-E_dihed = 0.9451 E_impro = 0.0000 E_vdwl = 788.0371
	-E_coul = 14635.3033 E_long = -19484.7367 Press = 527.0374
	-Volume = 10770.0871
	+ 2 1.09016 9.04182e-08
	+ 4 0.945138 0
	+ 5 1.00015 3.61485e-06
	+ 6 109.47 0.000350307
	+---------------- Step 615000 ----- CPU = 2032.3506 (sec) ----------------
	+TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464
	+PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743
	+E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977
	+Volume = 11037.1669
	SHAKE stats (type/ave/delta) on step 620000
	- 2 1.09011 6.23026e-06
	- 4 0.9451 0
	- 5 1.00011 1.39613e-05
	- 6 109.47 0.00138242
	----------------- Step 620000 ----- CPU = 1752.3408 (sec) ----------------
	-TotEng = -3396.0228 KinEng = 651.5846 Temp = 300.8162
	-PotEng = -4047.6074 E_bond = 0.9723 E_angle = 7.7036
	-E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 737.5608
	-E_coul = 14690.5405 E_long = -19485.0668 Press = -1025.2824
	-Volume = 11024.6138
	+ 2 1.09005 4.00626e-06
	+ 4 0.945042 0
	+ 5 1.00004 1.11813e-05
	+ 6 109.47 0.000854289
	+---------------- Step 620000 ----- CPU = 2048.8197 (sec) ----------------
	+TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827
	+PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080
	+E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821
	+E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736
	+Volume = 10758.6400
	SHAKE stats (type/ave/delta) on step 625000
	- 2 1.09007 5.70647e-06
	- 4 0.945064 0
	- 5 1.00007 6.93319e-06
	- 6 109.47 0.000678979
	----------------- Step 625000 ----- CPU = 1766.0390 (sec) ----------------
	-TotEng = -3415.3368 KinEng = 641.5441 Temp = 296.1808
	-PotEng = -4056.8809 E_bond = 0.0091 E_angle = 5.5861
	-E_dihed = 1.5100 E_impro = 0.0000 E_vdwl = 725.1935
	-E_coul = 14695.2087 E_long = -19484.3884 Press = -1171.3587
	-Volume = 11000.7362
	+ 2 1.08993 9.01572e-07
	+ 4 0.944943 0
	+ 5 0.99994 5.88495e-06
	+ 6 109.47 0.000459987
	+---------------- Step 625000 ----- CPU = 2065.1872 (sec) ----------------
	+TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106
	+PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536
	+E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885
	+E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200
	+Volume = 11048.0377
	SHAKE stats (type/ave/delta) on step 630000
	- 2 1.09003 2.16043e-06
	- 4 0.945027 0
	- 5 1.00003 6.06952e-06
	- 6 109.47 0.000575785
	----------------- Step 630000 ----- CPU = 1778.6334 (sec) ----------------
	-TotEng = -3426.3793 KinEng = 657.9213 Temp = 303.7417
	-PotEng = -4084.3006 E_bond = 0.0875 E_angle = 5.0029
	-E_dihed = 0.2823 E_impro = 0.0000 E_vdwl = 781.6958
	-E_coul = 14612.8848 E_long = -19484.2539 Press = -814.6387
	-Volume = 11324.7769
	+ 2 1.09008 4.0552e-07
	+ 4 0.945067 0
	+ 5 1.00007 3.80097e-06
	+ 6 109.47 0.000373687
	+---------------- Step 630000 ----- CPU = 2080.7214 (sec) ----------------
	+TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615
	+PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963
	+E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769
	+Volume = 10971.2497
	SHAKE stats (type/ave/delta) on step 635000
	- 2 1.09014 1.96276e-07
	- 4 0.945122 0
	- 5 1.00013 5.74063e-06
	- 6 109.47 0.000414893
	----------------- Step 635000 ----- CPU = 1790.9547 (sec) ----------------
	-TotEng = -3429.9888 KinEng = 639.1381 Temp = 295.0701
	-PotEng = -4069.1269 E_bond = 0.4323 E_angle = 5.8549
	-E_dihed = 1.4838 E_impro = 0.0000 E_vdwl = 769.9967
	-E_coul = 14636.1447 E_long = -19483.0392 Press = -57.6115
	-Volume = 10749.5135
	+ 2 1.08995 4.83585e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.20233e-06
	+ 6 109.47 0.000442198
	+---------------- Step 635000 ----- CPU = 2096.2886 (sec) ----------------
	+TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924
	+PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050
	+E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608
	+E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542
	+Volume = 10581.4404
	SHAKE stats (type/ave/delta) on step 640000
	- 2 1.08996 1.78661e-06
	- 4 0.944968 0
	- 5 0.999967 5.74429e-06
	- 6 109.47 0.00063483
	----------------- Step 640000 ----- CPU = 1803.5811 (sec) ----------------
	-TotEng = -3379.0598 KinEng = 646.1029 Temp = 298.2855
	-PotEng = -4025.1627 E_bond = 0.1057 E_angle = 5.0802
	-E_dihed = 0.6866 E_impro = 0.0000 E_vdwl = 774.0216
	-E_coul = 14680.3515 E_long = -19485.4083 Press = 42.9618
	-Volume = 11020.1067
	+ 2 1.09004 1.10029e-06
	+ 4 0.945034 0
	+ 5 1.00004 4.68367e-06
	+ 6 109.47 0.000418042
	+---------------- Step 640000 ----- CPU = 2111.9401 (sec) ----------------
	+TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344
	+PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090
	+E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283
	+Volume = 10977.4857
	SHAKE stats (type/ave/delta) on step 645000
	- 2 1.09004 9.38881e-07
	- 4 0.945032 0
	- 5 1.00003 6.79673e-06
	- 6 109.47 0.000491753
	----------------- Step 645000 ----- CPU = 1816.5625 (sec) ----------------
	-TotEng = -3337.4486 KinEng = 646.5891 Temp = 298.5100
	-PotEng = -3984.0377 E_bond = 0.6837 E_angle = 4.1829
	-E_dihed = 2.3373 E_impro = 0.0000 E_vdwl = 769.6854
	-E_coul = 14724.0496 E_long = -19484.9765 Press = 550.1005
	-Volume = 10807.7081
	+ 2 1.08999 1.14258e-06
	+ 4 0.94499 0
	+ 5 0.99999 4.84649e-06
	+ 6 109.47 0.000514074
	+---------------- Step 645000 ----- CPU = 2127.8913 (sec) ----------------
	+TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130
	+PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460
	+E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303
	+E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374
	+Volume = 11162.0216
	SHAKE stats (type/ave/delta) on step 650000
	- 2 1.08982 1.24286e-06
	- 4 0.944848 0
	- 5 0.99984 1.29401e-05
	- 6 109.47 0.00102304
	----------------- Step 650000 ----- CPU = 1829.9237 (sec) ----------------
	-TotEng = -3338.6244 KinEng = 670.5735 Temp = 309.5828
	-PotEng = -4009.1979 E_bond = 0.0430 E_angle = 4.0777
	-E_dihed = 0.1123 E_impro = 0.0000 E_vdwl = 733.9241
	-E_coul = 14736.9312 E_long = -19484.2862 Press = -566.8324
	-Volume = 10979.7486
	+ 2 1.08999 1.18795e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.62951e-06
	+ 6 109.47 0.000665256
	+---------------- Step 650000 ----- CPU = 2143.7987 (sec) ----------------
	+TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023
	+PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568
	+E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038
	+E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285
	+Volume = 10871.1094
	SHAKE stats (type/ave/delta) on step 655000
	- 2 1.09019 8.00035e-07
	- 4 0.945164 0
	- 5 1.00017 4.17183e-06
	- 6 109.47 0.000501255
	----------------- Step 655000 ----- CPU = 1844.5417 (sec) ----------------
	-TotEng = -3340.4378 KinEng = 676.1842 Temp = 312.1731
	-PotEng = -4016.6220 E_bond = 0.0799 E_angle = 1.4636
	-E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 730.3116
	-E_coul = 14737.2957 E_long = -19486.0502 Press = -689.0841
	-Volume = 11111.8886
	+ 2 1.08993 1.16214e-06
	+ 4 0.944939 0
	+ 5 0.999936 3.75661e-06
	+ 6 109.47 0.000391245
	+---------------- Step 655000 ----- CPU = 2160.7801 (sec) ----------------
	+TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035
	+PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623
	+E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168
	+E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034
	+Volume = 11230.5996
	SHAKE stats (type/ave/delta) on step 660000
	- 2 1.09002 5.21611e-07
	- 4 0.945018 0
	- 5 1.00002 4.29467e-06
	- 6 109.47 0.000356049
	----------------- Step 660000 ----- CPU = 1859.1114 (sec) ----------------
	-TotEng = -3330.8598 KinEng = 688.0591 Temp = 317.6554
	-PotEng = -4018.9189 E_bond = 0.1588 E_angle = 2.4005
	-E_dihed = 0.7369 E_impro = 0.0000 E_vdwl = 779.5975
	-E_coul = 14684.4778 E_long = -19486.2903 Press = 429.1985
	-Volume = 10932.2984
	+ 2 1.09006 9.54499e-07
	+ 4 0.945054 0
	+ 5 1.00006 3.83511e-06
	+ 6 109.47 0.0003994
	+---------------- Step 660000 ----- CPU = 2177.4954 (sec) ----------------
	+TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030
	+PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160
	+E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538
	+E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078
	+Volume = 10878.0820
	SHAKE stats (type/ave/delta) on step 665000
	- 2 1.09008 5.66757e-06
	- 4 0.945068 0
	- 5 1.00007 1.54051e-05
	- 6 109.47 0.00095461
	----------------- Step 665000 ----- CPU = 1873.0972 (sec) ----------------
	-TotEng = -3324.2085 KinEng = 668.7471 Temp = 308.7396
	-PotEng = -3992.9556 E_bond = 0.5034 E_angle = 2.3867
	-E_dihed = 1.1916 E_impro = 0.0000 E_vdwl = 752.8741
	-E_coul = 14734.4076 E_long = -19484.3189 Press = 192.5312
	-Volume = 10912.7906
	+ 2 1.09001 3.96802e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.1595e-05
	+ 6 109.47 0.000781327
	+---------------- Step 665000 ----- CPU = 2194.0072 (sec) ----------------
	+TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004
	+PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448
	+E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718
	+E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978
	+Volume = 10903.4579
	SHAKE stats (type/ave/delta) on step 670000
	- 2 1.09008 1.50038e-07
	- 4 0.945072 0
	- 5 1.00008 3.40696e-06
	- 6 109.47 0.000384626
	----------------- Step 670000 ----- CPU = 1887.3463 (sec) ----------------
	-TotEng = -3356.5837 KinEng = 639.4241 Temp = 295.2021
	-PotEng = -3996.0077 E_bond = 0.1900 E_angle = 2.4690
	-E_dihed = 0.2703 E_impro = 0.0000 E_vdwl = 747.6433
	-E_coul = 14737.2179 E_long = -19483.7983 Press = 15.4925
	-Volume = 10967.0412
	+ 2 1.08997 1.27437e-06
	+ 4 0.94497 0
	+ 5 0.999969 5.07431e-06
	+ 6 109.47 0.000485576
	+---------------- Step 670000 ----- CPU = 2210.9822 (sec) ----------------
	+TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801
	+PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506
	+E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271
	+E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436
	+Volume = 10949.1526
	SHAKE stats (type/ave/delta) on step 675000
	- 2 1.0899 1.66367e-07
	- 4 0.944911 0
	- 5 0.999906 4.10066e-06
	- 6 109.47 0.00042132
	----------------- Step 675000 ----- CPU = 1902.0626 (sec) ----------------
	-TotEng = -3423.9882 KinEng = 675.1957 Temp = 311.7168
	-PotEng = -4099.1839 E_bond = 0.6182 E_angle = 6.1560
	-E_dihed = 1.4043 E_impro = 0.0000 E_vdwl = 793.0696
	-E_coul = 14583.1459 E_long = -19483.5779 Press = 11.7747
	-Volume = 10819.8726
	+ 2 1.08996 1.06636e-06
	+ 4 0.944962 0
	+ 5 0.999962 4.79586e-06
	+ 6 109.47 0.000694253
	+---------------- Step 675000 ----- CPU = 2227.7682 (sec) ----------------
	+TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343
	+PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225
	+E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461
	+E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276
	+Volume = 10761.0599
	SHAKE stats (type/ave/delta) on step 680000
	- 2 1.08984 3.4547e-06
	- 4 0.94486 0
	- 5 0.999853 7.05809e-06
	- 6 109.47 0.000640519
	----------------- Step 680000 ----- CPU = 1917.0652 (sec) ----------------
	-TotEng = -3382.0324 KinEng = 648.9096 Temp = 299.5813
	-PotEng = -4030.9421 E_bond = 0.0912 E_angle = 3.5418
	-E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 773.0556
	-E_coul = 14677.9591 E_long = -19485.9049 Press = 525.0382
	-Volume = 10752.2642
	+ 2 1.0901 6.73787e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.88273e-06
	+ 6 109.47 0.000451222
	+---------------- Step 680000 ----- CPU = 2245.0250 (sec) ----------------
	+TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786
	+PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896
	+E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546
	+E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447
	+Volume = 10829.5186
	SHAKE stats (type/ave/delta) on step 685000
	- 2 1.08989 3.54247e-06
	- 4 0.944909 1.77636e-15
	- 5 0.999902 1.45438e-05
	- 6 109.47 0.00116311
	----------------- Step 685000 ----- CPU = 1932.2363 (sec) ----------------
	-TotEng = -3325.2091 KinEng = 692.5700 Temp = 319.7379
	-PotEng = -4017.7790 E_bond = 0.9224 E_angle = 4.0923
	-E_dihed = 0.2925 E_impro = 0.0000 E_vdwl = 773.8885
	-E_coul = 14687.1639 E_long = -19484.1386 Press = 321.9600
	-Volume = 11127.5323
	+ 2 1.09 1.84605e-06
	+ 4 0.944997 0
	+ 5 0.999999 8.12759e-06
	+ 6 109.47 0.00065012
	+---------------- Step 685000 ----- CPU = 2261.8838 (sec) ----------------
	+TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324
	+PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001
	+E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225
	+E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807
	+Volume = 10731.7311
	SHAKE stats (type/ave/delta) on step 690000
	- 2 1.08992 6.33978e-07
	- 4 0.944934 0
	- 5 0.999931 5.49494e-06
	- 6 109.47 0.000491455
	----------------- Step 690000 ----- CPU = 1947.1133 (sec) ----------------
	-TotEng = -3349.8030 KinEng = 656.7020 Temp = 303.1788
	-PotEng = -4006.5050 E_bond = 0.7664 E_angle = 5.4918
	-E_dihed = 1.0823 E_impro = 0.0000 E_vdwl = 763.2978
	-E_coul = 14704.8943 E_long = -19482.0375 Press = -57.9033
	-Volume = 11130.0184
	+ 2 1.08991 1.50339e-06
	+ 4 0.94492 0
	+ 5 0.999917 9.70959e-06
	+ 6 109.47 0.000637995
	+---------------- Step 690000 ----- CPU = 2278.9168 (sec) ----------------
	+TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469
	+PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084
	+E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589
	+E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003
	+Volume = 11058.3179
	SHAKE stats (type/ave/delta) on step 695000
	- 2 1.08981 3.60803e-06
	- 4 0.944831 0
	- 5 0.999822 5.78888e-06
	- 6 109.47 0.000533381
	----------------- Step 695000 ----- CPU = 1961.7261 (sec) ----------------
	-TotEng = -3365.2736 KinEng = 666.2094 Temp = 307.5680
	-PotEng = -4031.4830 E_bond = 0.0686 E_angle = 2.1903
	-E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 749.4699
	-E_coul = 14700.4949 E_long = -19483.8210 Press = -195.5241
	-Volume = 10912.5905
	+ 2 1.08999 6.68906e-06
	+ 4 0.944995 0
	+ 5 0.999996 1.04656e-05
	+ 6 109.47 0.000847128
	+---------------- Step 695000 ----- CPU = 2295.4044 (sec) ----------------
	+TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188
	+PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754
	+E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818
	+E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877
	+Volume = 11101.4550
	SHAKE stats (type/ave/delta) on step 700000
	- 2 1.08997 4.99113e-07
	- 4 0.944975 0
	- 5 0.999975 4.14299e-06
	- 6 109.47 0.000380162
	----------------- Step 700000 ----- CPU = 1975.8012 (sec) ----------------
	-TotEng = -3314.3115 KinEng = 681.6142 Temp = 314.6800
	-PotEng = -3995.9257 E_bond = 0.4610 E_angle = 1.4682
	-E_dihed = 0.0500 E_impro = 0.0000 E_vdwl = 746.7997
	-E_coul = 14739.2287 E_long = -19483.9333 Press = 276.3115
	-Volume = 10868.6164
	+ 2 1.09011 4.7823e-07
	+ 4 0.945096 0
	+ 5 1.0001 4.75318e-06
	+ 6 109.47 0.000483187
	+---------------- Step 700000 ----- CPU = 2311.8399 (sec) ----------------
	+TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887
	+PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979
	+E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019
	+E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008
	+Volume = 10879.6530
	SHAKE stats (type/ave/delta) on step 705000
	- 2 1.09004 3.59835e-06
	- 4 0.945034 0
	- 5 1.00004 8.90415e-06
	- 6 109.47 0.000791423
	----------------- Step 705000 ----- CPU = 1989.9588 (sec) ----------------
	-TotEng = -3323.5165 KinEng = 649.7522 Temp = 299.9703
	-PotEng = -3973.2687 E_bond = 1.0326 E_angle = 5.2766
	-E_dihed = 0.9114 E_impro = 0.0000 E_vdwl = 680.7514
	-E_coul = 14823.7679 E_long = -19485.0085 Press = -1407.5465
	-Volume = 11032.3210
	+ 2 1.08987 2.76545e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.75452e-06
	+ 6 109.47 0.00060266
	+---------------- Step 705000 ----- CPU = 2328.4910 (sec) ----------------
	+TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806
	+PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031
	+E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153
	+E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971
	+Volume = 10996.2518
	SHAKE stats (type/ave/delta) on step 710000
	- 2 1.08992 5.95306e-08
	- 4 0.944926 0
	- 5 0.999923 4.20571e-06
	- 6 109.47 0.000385732
	----------------- Step 710000 ----- CPU = 2004.1603 (sec) ----------------
	-TotEng = -3364.7662 KinEng = 637.6770 Temp = 294.3955
	-PotEng = -4002.4431 E_bond = 0.7630 E_angle = 1.6166
	-E_dihed = 0.1803 E_impro = 0.0000 E_vdwl = 784.6639
	-E_coul = 14696.0254 E_long = -19485.6922 Press = 350.3979
	-Volume = 11110.2425
	+ 2 1.09 1.47497e-06
	+ 4 0.944999 3.33067e-16
	+ 5 1 6.35816e-06
	+ 6 109.47 0.000476458
	+---------------- Step 710000 ----- CPU = 2345.1819 (sec) ----------------
	+TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330
	+PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852
	+E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096
	+E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900
	+Volume = 11008.2078
	SHAKE stats (type/ave/delta) on step 715000
	- 2 1.09017 2.65019e-06
	- 4 0.945144 0
	- 5 1.00015 4.76132e-06
	- 6 109.47 0.000509562
	----------------- Step 715000 ----- CPU = 2018.1413 (sec) ----------------
	-TotEng = -3364.2952 KinEng = 661.5848 Temp = 305.4330
	-PotEng = -4025.8799 E_bond = 0.4924 E_angle = 3.0287
	-E_dihed = 0.1138 E_impro = 0.0000 E_vdwl = 802.6953
	-E_coul = 14651.5957 E_long = -19483.8058 Press = 1280.3310
	-Volume = 10646.0306
	+ 2 1.09004 2.7133e-07
	+ 4 0.945035 0
	+ 5 1.00004 5.0765e-06
	+ 6 109.47 0.000427261
	+---------------- Step 715000 ----- CPU = 2361.9533 (sec) ----------------
	+TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969
	+PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103
	+E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715
	+E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236
	+Volume = 10945.8813
	SHAKE stats (type/ave/delta) on step 720000
	- 2 1.08983 5.06007e-06
	- 4 0.944855 0
	- 5 0.999848 8.70991e-06
	- 6 109.47 0.00111461
	----------------- Step 720000 ----- CPU = 2032.0519 (sec) ----------------
	-TotEng = -3354.5297 KinEng = 669.8831 Temp = 309.2641
	-PotEng = -4024.4128 E_bond = 0.5309 E_angle = 3.1914
	-E_dihed = 0.6236 E_impro = 0.0000 E_vdwl = 778.7257
	-E_coul = 14677.3757 E_long = -19484.8601 Press = 110.8107
	-Volume = 11014.9881
	+ 2 1.09005 1.08453e-06
	+ 4 0.945042 0
	+ 5 1.00005 5.24543e-06
	+ 6 109.47 0.000401172
	+---------------- Step 720000 ----- CPU = 2378.7742 (sec) ----------------
	+TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761
	+PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594
	+E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898
	+E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371
	+Volume = 10795.2171
	SHAKE stats (type/ave/delta) on step 725000
	- 2 1.09002 1.67207e-06
	- 4 0.945021 0
	- 5 1.00002 6.30534e-06
	- 6 109.47 0.00061836
	----------------- Step 725000 ----- CPU = 2046.1200 (sec) ----------------
	-TotEng = -3340.5556 KinEng = 678.1137 Temp = 313.0639
	-PotEng = -4018.6693 E_bond = 0.0774 E_angle = 3.7826
	-E_dihed = 1.0463 E_impro = 0.0000 E_vdwl = 746.7510
	-E_coul = 14714.8674 E_long = -19485.1940 Press = -352.8915
	-Volume = 10977.2759
	+ 2 1.09004 8.60825e-07
	+ 4 0.945031 0
	+ 5 1.00003 4.46576e-06
	+ 6 109.47 0.000456992
	+---------------- Step 725000 ----- CPU = 2395.2016 (sec) ----------------
	+TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404
	+PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678
	+E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581
	+E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776
	+Volume = 10900.5085
	SHAKE stats (type/ave/delta) on step 730000
	- 2 1.09004 2.49739e-06
	- 4 0.945036 0
	- 5 1.00004 6.92086e-06
	- 6 109.47 0.000613237
	----------------- Step 730000 ----- CPU = 2060.1640 (sec) ----------------
	-TotEng = -3362.7162 KinEng = 654.7612 Temp = 302.2828
	-PotEng = -4017.4774 E_bond = 0.7352 E_angle = 4.2569
	-E_dihed = 1.6873 E_impro = 0.0000 E_vdwl = 817.5948
	-E_coul = 14643.3532 E_long = -19485.1048 Press = 710.5493
	-Volume = 11121.5676
	+ 2 1.09006 6.22037e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.52861e-06
	+ 6 109.47 0.000378751
	+---------------- Step 730000 ----- CPU = 2411.6978 (sec) ----------------
	+TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350
	+PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674
	+E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383
	+Volume = 11061.5377
	SHAKE stats (type/ave/delta) on step 735000
	- 2 1.08992 3.21205e-07
	- 4 0.944929 0
	- 5 0.999926 4.80178e-06
	- 6 109.47 0.000422471
	----------------- Step 735000 ----- CPU = 2074.0610 (sec) ----------------
	-TotEng = -3375.9540 KinEng = 636.7914 Temp = 293.9867
	-PotEng = -4012.7454 E_bond = 1.4741 E_angle = 5.8489
	-E_dihed = 1.1169 E_impro = 0.0000 E_vdwl = 725.4818
	-E_coul = 14737.9388 E_long = -19484.6060 Press = -432.3902
	-Volume = 10906.4065
	+ 2 1.09003 6.53372e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.10883e-06
	+ 6 109.47 0.000486168
	+---------------- Step 735000 ----- CPU = 2428.5319 (sec) ----------------
	+TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646
	+PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045
	+E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212
	+E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345
	+Volume = 11034.2855
	SHAKE stats (type/ave/delta) on step 740000
	- 2 1.09002 5.54356e-07
	- 4 0.945017 0
	- 5 1.00002 5.01279e-06
	- 6 109.47 0.000423854
	----------------- Step 740000 ----- CPU = 2087.8863 (sec) ----------------
	-TotEng = -3331.5597 KinEng = 646.3535 Temp = 298.4012
	-PotEng = -3977.9133 E_bond = 0.3932 E_angle = 4.2238
	-E_dihed = 0.0831 E_impro = 0.0000 E_vdwl = 698.9705
	-E_coul = 14798.8993 E_long = -19480.4830 Press = -1213.0200
	-Volume = 11200.1792
	+ 2 1.08995 4.91087e-06
	+ 4 0.944955 0
	+ 5 0.999954 8.21075e-06
	+ 6 109.47 0.000857949
	+---------------- Step 740000 ----- CPU = 2445.8361 (sec) ----------------
	+TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405
	+PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828
	+E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512
	+E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082
	+Volume = 11023.3945
	SHAKE stats (type/ave/delta) on step 745000
	- 2 1.09005 8.06734e-07
	- 4 0.945042 0
	- 5 1.00005 4.08558e-06
	- 6 109.47 0.000483985
	----------------- Step 745000 ----- CPU = 2102.8048 (sec) ----------------
	-TotEng = -3356.4365 KinEng = 660.3879 Temp = 304.8805
	-PotEng = -4016.8244 E_bond = 0.0142 E_angle = 3.8701
	-E_dihed = 0.2434 E_impro = 0.0000 E_vdwl = 745.0097
	-E_coul = 14720.1137 E_long = -19486.0755 Press = -374.8995
	-Volume = 10883.7978
	+ 2 1.09007 8.63753e-07
	+ 4 0.945062 0
	+ 5 1.00007 5.29244e-06
	+ 6 109.47 0.000497228
	+---------------- Step 745000 ----- CPU = 2462.1998 (sec) ----------------
	+TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169
	+PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044
	+E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579
	+Volume = 11018.5477
	SHAKE stats (type/ave/delta) on step 750000
	- 2 1.08992 1.33927e-06
	- 4 0.944932 0
	- 5 0.999929 7.80035e-06
	- 6 109.47 0.000679757
	----------------- Step 750000 ----- CPU = 2117.4533 (sec) ----------------
	-TotEng = -3406.6318 KinEng = 658.1992 Temp = 303.8700
	-PotEng = -4064.8310 E_bond = 0.3887 E_angle = 4.3609
	-E_dihed = 0.1331 E_impro = 0.0000 E_vdwl = 724.3507
	-E_coul = 14691.1213 E_long = -19485.1857 Press = -1233.1246
	-Volume = 11046.0282
	+ 2 1.08998 3.37554e-06
	+ 4 0.944981 0
	+ 5 0.999981 9.77923e-06
	+ 6 109.47 0.000958666
	+---------------- Step 750000 ----- CPU = 2479.2899 (sec) ----------------
	+TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906
	+PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103
	+E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914
	+Volume = 11181.0169
	SHAKE stats (type/ave/delta) on step 755000
	- 2 1.0899 1.02444e-06
	- 4 0.944914 0
	- 5 0.999911 6.93694e-06
	- 6 109.47 0.000546393
	----------------- Step 755000 ----- CPU = 2131.4337 (sec) ----------------
	-TotEng = -3305.7701 KinEng = 674.7983 Temp = 311.5333
	-PotEng = -3980.5684 E_bond = 1.5948 E_angle = 4.2719
	-E_dihed = 0.1672 E_impro = 0.0000 E_vdwl = 760.6787
	-E_coul = 14737.9890 E_long = -19485.2698 Press = 394.7430
	-Volume = 10972.3263
	+ 2 1.08997 5.38679e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.76369e-06
	+ 6 109.47 0.000422756
	+---------------- Step 755000 ----- CPU = 2494.4824 (sec) ----------------
	+TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480
	+PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375
	+E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543
	+E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401
	+Volume = 11221.9869
	SHAKE stats (type/ave/delta) on step 760000
	- 2 1.09003 1.38922e-06
	- 4 0.945028 0
	- 5 1.00003 8.28845e-06
	- 6 109.47 0.000605372
	----------------- Step 760000 ----- CPU = 2145.2148 (sec) ----------------
	-TotEng = -3372.0893 KinEng = 641.7223 Temp = 296.2631
	-PotEng = -4013.8117 E_bond = 1.6931 E_angle = 1.0754
	-E_dihed = 1.3002 E_impro = 0.0000 E_vdwl = 734.3569
	-E_coul = 14731.1310 E_long = -19483.3681 Press = -734.2443
	-Volume = 11135.3757
	+ 2 1.09 2.14549e-07
	+ 4 0.945 0
	+ 5 1 3.75182e-06
	+ 6 109.47 0.000424065
	+---------------- Step 760000 ----- CPU = 2510.0472 (sec) ----------------
	+TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078
	+PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575
	+E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118
	+E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537
	+Volume = 11042.3242
	SHAKE stats (type/ave/delta) on step 765000
	- 2 1.08997 3.68392e-07
	- 4 0.944974 0
	- 5 0.999974 4.30167e-06
	- 6 109.47 0.000449622
	----------------- Step 765000 ----- CPU = 2158.6580 (sec) ----------------
	-TotEng = -3350.8164 KinEng = 655.2226 Temp = 302.4958
	-PotEng = -4006.0390 E_bond = 0.7021 E_angle = 3.8007
	-E_dihed = 0.0785 E_impro = 0.0000 E_vdwl = 741.5723
	-E_coul = 14730.2289 E_long = -19482.4215 Press = -212.3383
	-Volume = 10898.0451
	+ 2 1.0899 1.33506e-06
	+ 4 0.944912 0
	+ 5 0.999908 6.23788e-06
	+ 6 109.47 0.000479289
	+---------------- Step 765000 ----- CPU = 2525.4214 (sec) ----------------
	+TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639
	+PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237
	+E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269
	+E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565
	+Volume = 11071.9525
	SHAKE stats (type/ave/delta) on step 770000
	- 2 1.08992 5.5113e-07
	- 4 0.944932 0
	- 5 0.999928 8.49535e-06
	- 6 109.47 0.000728548
	----------------- Step 770000 ----- CPU = 2171.6445 (sec) ----------------
	-TotEng = -3404.6644 KinEng = 663.1412 Temp = 306.1515
	-PotEng = -4067.8055 E_bond = 0.4980 E_angle = 1.8294
	-E_dihed = 0.4610 E_impro = 0.0000 E_vdwl = 854.9214
	-E_coul = 14557.6745 E_long = -19483.1899 Press = 1572.4752
	-Volume = 10766.4626
	+ 2 1.09 1.81888e-07
	+ 4 0.944996 0
	+ 5 0.999996 4.15705e-06
	+ 6 109.47 0.000368952
	+---------------- Step 770000 ----- CPU = 2540.6311 (sec) ----------------
	+TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699
	+PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222
	+E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539
	+E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046
	+Volume = 10783.3247
	SHAKE stats (type/ave/delta) on step 775000
	- 2 1.08985 4.48507e-06
	- 4 0.944866 0
	- 5 0.99986 8.19905e-06
	- 6 109.47 0.00090855
	----------------- Step 775000 ----- CPU = 2184.6347 (sec) ----------------
	-TotEng = -3341.7051 KinEng = 660.4446 Temp = 304.9066
	-PotEng = -4002.1498 E_bond = 0.2246 E_angle = 1.5810
	-E_dihed = 0.4906 E_impro = 0.0000 E_vdwl = 727.1610
	-E_coul = 14753.6843 E_long = -19485.2913 Press = -325.4623
	-Volume = 10814.9148
	+ 2 1.08984 1.05707e-07
	+ 4 0.944864 1.44329e-15
	+ 5 0.999857 3.45067e-06
	+ 6 109.47 0.000365441
	+---------------- Step 775000 ----- CPU = 2556.0652 (sec) ----------------
	+TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777
	+PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470
	+E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525
	+E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621
	+Volume = 10751.9570
	SHAKE stats (type/ave/delta) on step 780000
	- 2 1.08985 8.09403e-07
	- 4 0.944874 0
	- 5 0.999868 5.69081e-06
	- 6 109.47 0.000409383
	----------------- Step 780000 ----- CPU = 2198.6049 (sec) ----------------
	-TotEng = -3361.6678 KinEng = 657.1784 Temp = 303.3987
	-PotEng = -4018.8462 E_bond = 0.0931 E_angle = 2.6450
	-E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 750.8341
	-E_coul = 14711.4438 E_long = -19484.6889 Press = -347.0339
	-Volume = 10952.7846
	+ 2 1.09007 4.87174e-07
	+ 4 0.945064 0
	+ 5 1.00007 7.26359e-06
	+ 6 109.47 0.000449812
	+---------------- Step 780000 ----- CPU = 2573.0040 (sec) ----------------
	+TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051
	+PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466
	+E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875
	+E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642
	+Volume = 10785.7032
	SHAKE stats (type/ave/delta) on step 785000
	- 2 1.09006 2.6017e-06
	- 4 0.94505 0
	- 5 1.00005 7.46719e-06
	- 6 109.47 0.00054446
	----------------- Step 785000 ----- CPU = 2212.3546 (sec) ----------------
	-TotEng = -3365.1961 KinEng = 649.5410 Temp = 299.8727
	-PotEng = -4014.7371 E_bond = 0.5360 E_angle = 3.1598
	-E_dihed = 1.6374 E_impro = 0.0000 E_vdwl = 710.7025
	-E_coul = 14750.4453 E_long = -19481.2181 Press = -1152.0022
	-Volume = 11123.0462
	+ 2 1.09011 1.59697e-06
	+ 4 0.945096 0
	+ 5 1.0001 7.91446e-06
	+ 6 109.47 0.000673622
	+---------------- Step 785000 ----- CPU = 2589.8993 (sec) ----------------
	+TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917
	+PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684
	+E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241
	+E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346
	+Volume = 10883.9931
	SHAKE stats (type/ave/delta) on step 790000
	- 2 1.08995 1.73067e-06
	- 4 0.944956 2.88658e-15
	- 5 0.999954 6.58153e-06
	- 6 109.47 0.00104032
	----------------- Step 790000 ----- CPU = 2226.3697 (sec) ----------------
	-TotEng = -3411.3972 KinEng = 644.5951 Temp = 297.5894
	-PotEng = -4055.9923 E_bond = 0.6755 E_angle = 1.7033
	-E_dihed = 0.6952 E_impro = 0.0000 E_vdwl = 789.0770
	-E_coul = 14635.9845 E_long = -19484.1278 Press = 207.5628
	-Volume = 10959.0199
	+ 2 1.09005 1.16873e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.81891e-06
	+ 6 109.47 0.000768013
	+---------------- Step 790000 ----- CPU = 2606.6342 (sec) ----------------
	+TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839
	+PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346
	+E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248
	+E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315
	+Volume = 11018.2590
	SHAKE stats (type/ave/delta) on step 795000
	- 2 1.08995 1.30927e-07
	- 4 0.944955 0
	- 5 0.999954 5.39578e-06
	- 6 109.47 0.000430975
	----------------- Step 795000 ----- CPU = 2240.0552 (sec) ----------------
	-TotEng = -3353.6068 KinEng = 658.2266 Temp = 303.8826
	-PotEng = -4011.8334 E_bond = 0.2038 E_angle = 2.8730
	-E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 776.5255
	-E_coul = 14692.5171 E_long = -19485.1848 Press = 600.5668
	-Volume = 10850.3104
	+ 2 1.08999 1.83724e-07
	+ 4 0.944995 0
	+ 5 0.999995 3.73724e-06
	+ 6 109.47 0.000374569
	+---------------- Step 795000 ----- CPU = 2623.0680 (sec) ----------------
	+TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861
	+PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448
	+E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805
	+E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055
	+Volume = 10953.0332
	SHAKE stats (type/ave/delta) on step 800000
	- 2 1.09006 1.30857e-06
	- 4 0.945051 0
	- 5 1.00006 5.78007e-06
	- 6 109.47 0.000469349
	----------------- Step 800000 ----- CPU = 2254.0208 (sec) ----------------
	-TotEng = -3355.7773 KinEng = 637.5836 Temp = 294.3524
	-PotEng = -3993.3609 E_bond = 0.0954 E_angle = 2.6424
	-E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 777.4235
	-E_coul = 14708.6323 E_long = -19482.8076 Press = 328.9856
	-Volume = 10955.5071
	+ 2 1.09001 1.9673e-07
	+ 4 0.945005 0
	+ 5 1.00001 3.80442e-06
	+ 6 109.47 0.000371244
	+---------------- Step 800000 ----- CPU = 2639.8882 (sec) ----------------
	+TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459
	+PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874
	+E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088
	+E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045
	+Volume = 10906.7727
	SHAKE stats (type/ave/delta) on step 805000
	- 2 1.08991 2.60359e-07
	- 4 0.944921 0
	- 5 0.999918 4.67737e-06
	- 6 109.47 0.00039218
	----------------- Step 805000 ----- CPU = 2267.6487 (sec) ----------------
	-TotEng = -3385.4046 KinEng = 644.0387 Temp = 297.3325
	-PotEng = -4029.4433 E_bond = 1.3818 E_angle = 2.6089
	-E_dihed = 0.1268 E_impro = 0.0000 E_vdwl = 713.4838
	-E_coul = 14737.0487 E_long = -19484.0933 Press = -948.8764
	-Volume = 11026.5266
	+ 2 1.08994 5.0155e-07
	+ 4 0.944952 0
	+ 5 0.999948 4.01737e-06
	+ 6 109.47 0.000351628
	+---------------- Step 805000 ----- CPU = 2656.7770 (sec) ----------------
	+TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284
	+PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289
	+E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212
	+E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616
	+Volume = 10866.5170
	SHAKE stats (type/ave/delta) on step 810000
	- 2 1.09017 9.59654e-07
	- 4 0.945144 0
	- 5 1.00015 5.18022e-06
	- 6 109.47 0.000460974
	----------------- Step 810000 ----- CPU = 2281.7605 (sec) ----------------
	-TotEng = -3397.1219 KinEng = 668.1547 Temp = 308.4661
	-PotEng = -4065.2766 E_bond = 0.0012 E_angle = 1.4747
	-E_dihed = 0.0403 E_impro = 0.0000 E_vdwl = 775.1348
	-E_coul = 14643.8740 E_long = -19485.8017 Press = -15.0169
	-Volume = 10918.8458
	+ 2 1.08996 3.23673e-07
	+ 4 0.944968 0
	+ 5 0.999968 5.2336e-06
	+ 6 109.47 0.000385289
	+---------------- Step 810000 ----- CPU = 2673.6444 (sec) ----------------
	+TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013
	+PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632
	+E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521
	+E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582
	+Volume = 11156.8704
	SHAKE stats (type/ave/delta) on step 815000
	- 2 1.09 2.51244e-06
	- 4 0.945003 0
	- 5 1 7.69842e-06
	- 6 109.47 0.000781532
	----------------- Step 815000 ----- CPU = 2295.6970 (sec) ----------------
	-TotEng = -3352.6736 KinEng = 655.3036 Temp = 302.5332
	-PotEng = -4007.9772 E_bond = 0.0886 E_angle = 2.5863
	-E_dihed = 0.8667 E_impro = 0.0000 E_vdwl = 803.5184
	-E_coul = 14669.7447 E_long = -19484.7819 Press = 336.1098
	-Volume = 11233.2408
	+ 2 1.09006 8.91726e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.1861e-06
	+ 6 109.47 0.000512849
	+---------------- Step 815000 ----- CPU = 2690.5366 (sec) ----------------
	+TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805
	+PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736
	+E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355
	+E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043
	+Volume = 10891.9198
	SHAKE stats (type/ave/delta) on step 820000
	- 2 1.09 3.87837e-06
	- 4 0.944999 0
	- 5 1 1.01742e-05
	- 6 109.47 0.00110627
	----------------- Step 820000 ----- CPU = 2309.0556 (sec) ----------------
	-TotEng = -3440.9944 KinEng = 627.9410 Temp = 289.9007
	-PotEng = -4068.9354 E_bond = 1.1011 E_angle = 1.9335
	-E_dihed = 0.2108 E_impro = 0.0000 E_vdwl = 714.4370
	-E_coul = 14694.3792 E_long = -19480.9970 Press = -1625.3668
	-Volume = 10986.9642
	+ 2 1.08997 1.9261e-06
	+ 4 0.944975 0
	+ 5 0.999975 4.45756e-06
	+ 6 109.47 0.000452465
	+---------------- Step 820000 ----- CPU = 2706.9971 (sec) ----------------
	+TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858
	+PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176
	+E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586
	+E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692
	+Volume = 10821.0429
	SHAKE stats (type/ave/delta) on step 825000
	- 2 1.09003 1.61834e-06
	- 4 0.945029 0
	- 5 1.00003 5.75357e-06
	- 6 109.47 0.000613053
	----------------- Step 825000 ----- CPU = 2322.4840 (sec) ----------------
	-TotEng = -3351.6098 KinEng = 649.4239 Temp = 299.8187
	-PotEng = -4001.0338 E_bond = 0.3273 E_angle = 2.6456
	-E_dihed = 0.1176 E_impro = 0.0000 E_vdwl = 718.2104
	-E_coul = 14763.8909 E_long = -19486.2256 Press = -571.1458
	-Volume = 10932.7341
	+ 2 1.08988 2.42198e-06
	+ 4 0.944893 0
	+ 5 0.999887 5.79325e-06
	+ 6 109.47 0.000688133
	+---------------- Step 825000 ----- CPU = 2723.5270 (sec) ----------------
	+TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989
	+PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613
	+E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651
	+Volume = 10914.4137
	SHAKE stats (type/ave/delta) on step 830000
	- 2 1.09001 2.45873e-07
	- 4 0.945013 0
	- 5 1.00001 4.22707e-06
	- 6 109.47 0.000418313
	----------------- Step 830000 ----- CPU = 2336.2425 (sec) ----------------
	-TotEng = -3367.6635 KinEng = 635.9320 Temp = 293.5899
	-PotEng = -4003.5955 E_bond = 0.2348 E_angle = 2.8634
	-E_dihed = 0.1340 E_impro = 0.0000 E_vdwl = 747.5308
	-E_coul = 14728.8764 E_long = -19483.2349 Press = 189.2539
	-Volume = 10636.0974
	+ 2 1.0899 5.02601e-08
	+ 4 0.944911 0
	+ 5 0.999907 3.90004e-06
	+ 6 109.47 0.000337903
	+---------------- Step 830000 ----- CPU = 2740.0777 (sec) ----------------
	+TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286
	+PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303
	+E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799
	+E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521
	+Volume = 11037.1557
	SHAKE stats (type/ave/delta) on step 835000
	- 2 1.08998 7.24818e-07
	- 4 0.94498 0
	- 5 0.999979 4.49723e-06
	- 6 109.47 0.000374442
	----------------- Step 835000 ----- CPU = 2350.2971 (sec) ----------------
	-TotEng = -3309.2926 KinEng = 667.5438 Temp = 308.1841
	-PotEng = -3976.8364 E_bond = 0.6466 E_angle = 3.7915
	-E_dihed = 0.4235 E_impro = 0.0000 E_vdwl = 761.5330
	-E_coul = 14742.8993 E_long = -19486.1303 Press = 510.8527
	-Volume = 10932.0633
	+ 2 1.08998 1.26348e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.97983e-06
	+ 6 109.47 0.000581633
	+---------------- Step 835000 ----- CPU = 2756.6336 (sec) ----------------
	+TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326
	+PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776
	+E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234
	+E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271
	+Volume = 10824.9083
	SHAKE stats (type/ave/delta) on step 840000
	- 2 1.09015 1.31413e-07
	- 4 0.94513 0
	- 5 1.00014 4.02888e-06
	- 6 109.47 0.000378813
	----------------- Step 840000 ----- CPU = 2364.1002 (sec) ----------------
	-TotEng = -3382.7339 KinEng = 657.4492 Temp = 303.5237
	-PotEng = -4040.1831 E_bond = 0.3213 E_angle = 6.5477
	-E_dihed = 0.5634 E_impro = 0.0000 E_vdwl = 806.2389
	-E_coul = 14630.9925 E_long = -19484.8470 Press = 1080.9999
	-Volume = 10815.5384
	+ 2 1.09003 3.75577e-06
	+ 4 0.945021 0
	+ 5 1.00002 7.70419e-06
	+ 6 109.47 0.00101522
	+---------------- Step 840000 ----- CPU = 2773.2622 (sec) ----------------
	+TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679
	+PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327
	+E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645
	+E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611
	+Volume = 11048.3198
	SHAKE stats (type/ave/delta) on step 845000
	- 2 1.09007 1.09536e-06
	- 4 0.945063 0
	- 5 1.00007 3.89476e-06
	- 6 109.47 0.000379625
	----------------- Step 845000 ----- CPU = 2378.6101 (sec) ----------------
	-TotEng = -3368.2933 KinEng = 619.7754 Temp = 286.1309
	-PotEng = -3988.0687 E_bond = 0.7273 E_angle = 3.8352
	-E_dihed = 0.8308 E_impro = 0.0000 E_vdwl = 817.0789
	-E_coul = 14671.1704 E_long = -19481.7114 Press = 1216.3266
	-Volume = 10944.7281
	+ 2 1.09002 4.78412e-07
	+ 4 0.945013 0
	+ 5 1.00002 4.94694e-06
	+ 6 109.47 0.000422786
	+---------------- Step 845000 ----- CPU = 2789.8558 (sec) ----------------
	+TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979
	+PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290
	+E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595
	+E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247
	+Volume = 11012.9080
	SHAKE stats (type/ave/delta) on step 850000
	- 2 1.09002 4.17162e-07
	- 4 0.945019 0
	- 5 1.00002 4.26584e-06
	- 6 109.47 0.000382303
	----------------- Step 850000 ----- CPU = 2393.3299 (sec) ----------------
	-TotEng = -3346.9720 KinEng = 663.3947 Temp = 306.2686
	-PotEng = -4010.3668 E_bond = 0.2237 E_angle = 3.3363
	-E_dihed = 0.5765 E_impro = 0.0000 E_vdwl = 716.3859
	-E_coul = 14753.0977 E_long = -19483.9868 Press = -617.9778
	-Volume = 10799.8523
	+ 2 1.08998 8.24369e-07
	+ 4 0.944985 0
	+ 5 0.999986 4.77486e-06
	+ 6 109.47 0.000576434
	+---------------- Step 850000 ----- CPU = 2806.6348 (sec) ----------------
	+TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687
	+PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187
	+E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680
	+E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776
	+Volume = 10953.7009
	SHAKE stats (type/ave/delta) on step 855000
	- 2 1.08999 4.72336e-07
	- 4 0.944995 0
	- 5 0.999996 4.61237e-06
	- 6 109.47 0.000454963
	----------------- Step 855000 ----- CPU = 2407.4870 (sec) ----------------
	-TotEng = -3336.4731 KinEng = 674.3450 Temp = 311.3240
	-PotEng = -4010.8181 E_bond = 0.7071 E_angle = 4.5260
	-E_dihed = 1.7455 E_impro = 0.0000 E_vdwl = 732.6255
	-E_coul = 14735.1830 E_long = -19485.6052 Press = -15.4377
	-Volume = 10757.1928
	+ 2 1.08994 3.78168e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.99195e-06
	+ 6 109.47 0.000402244
	+---------------- Step 855000 ----- CPU = 2823.5025 (sec) ----------------
	+TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365
	+PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131
	+E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153
	+E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393
	+Volume = 10945.5303
	SHAKE stats (type/ave/delta) on step 860000
	- 2 1.08994 3.16778e-07
	- 4 0.944944 0
	- 5 0.999942 4.70752e-06
	- 6 109.47 0.000431415
	----------------- Step 860000 ----- CPU = 2421.2396 (sec) ----------------
	-TotEng = -3325.3682 KinEng = 665.0671 Temp = 307.0407
	-PotEng = -3990.4353 E_bond = 0.8670 E_angle = 4.4404
	-E_dihed = 0.8322 E_impro = 0.0000 E_vdwl = 719.0308
	-E_coul = 14771.7604 E_long = -19487.3661 Press = -495.4322
	-Volume = 10865.9924
	+ 2 1.08993 3.82538e-06
	+ 4 0.944937 0
	+ 5 0.999933 9.29777e-06
	+ 6 109.47 0.000683843
	+---------------- Step 860000 ----- CPU = 2840.5775 (sec) ----------------
	+TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660
	+PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538
	+E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830
	+E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681
	+Volume = 10750.4872
	SHAKE stats (type/ave/delta) on step 865000
	- 2 1.09004 8.43259e-07
	- 4 0.945033 0
	- 5 1.00004 8.8151e-06
	- 6 109.47 0.000550401
	----------------- Step 865000 ----- CPU = 2435.1107 (sec) ----------------
	-TotEng = -3415.7524 KinEng = 652.8120 Temp = 301.3829
	-PotEng = -4068.5644 E_bond = 0.2192 E_angle = 2.3499
	-E_dihed = 0.7548 E_impro = 0.0000 E_vdwl = 757.5970
	-E_coul = 14656.8712 E_long = -19486.3565 Press = -661.8324
	-Volume = 10986.7508
	+ 2 1.08993 7.66382e-07
	+ 4 0.944942 0
	+ 5 0.99994 4.39248e-06
	+ 6 109.47 0.000399899
	+---------------- Step 865000 ----- CPU = 2857.3951 (sec) ----------------
	+TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349
	+PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846
	+E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768
	+E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324
	+Volume = 10982.3059
	SHAKE stats (type/ave/delta) on step 870000
	- 2 1.09002 1.0451e-07
	- 4 0.945018 0
	- 5 1.00002 3.77822e-06
	- 6 109.47 0.000367108
	----------------- Step 870000 ----- CPU = 2448.7989 (sec) ----------------
	-TotEng = -3321.4763 KinEng = 639.8058 Temp = 295.3783
	-PotEng = -3961.2821 E_bond = 0.0845 E_angle = 2.6998
	-E_dihed = 0.2901 E_impro = 0.0000 E_vdwl = 744.7681
	-E_coul = 14774.4982 E_long = -19483.6229 Press = 148.7128
	-Volume = 10940.2753
	+ 2 1.08999 5.35942e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.1067e-06
	+ 6 109.47 0.000375542
	+---------------- Step 870000 ----- CPU = 2873.9663 (sec) ----------------
	+TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319
	+PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305
	+E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263
	+E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604
	+Volume = 10950.6117
	SHAKE stats (type/ave/delta) on step 875000
	- 2 1.08998 3.08749e-06
	- 4 0.944981 0
	- 5 0.99998 1.23847e-05
	- 6 109.47 0.000970864
	----------------- Step 875000 ----- CPU = 2463.0632 (sec) ----------------
	-TotEng = -3392.4955 KinEng = 657.0351 Temp = 303.3326
	-PotEng = -4049.5306 E_bond = 1.1071 E_angle = 3.3178
	-E_dihed = 0.6646 E_impro = 0.0000 E_vdwl = 753.8746
	-E_coul = 14677.8348 E_long = -19486.3295 Press = -12.6762
	-Volume = 10816.5188
	+ 2 1.09002 2.13218e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.10822e-05
	+ 6 109.47 0.00102011
	+---------------- Step 875000 ----- CPU = 2890.6972 (sec) ----------------
	+TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067
	+PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118
	+E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346
	+E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591
	+Volume = 10772.7447
	SHAKE stats (type/ave/delta) on step 880000
	- 2 1.09018 2.21074e-06
	- 4 0.945157 0
	- 5 1.00017 8.04613e-06
	- 6 109.47 0.000776281
	----------------- Step 880000 ----- CPU = 2476.8651 (sec) ----------------
	-TotEng = -3379.8024 KinEng = 644.1037 Temp = 297.3626
	-PotEng = -4023.9062 E_bond = 0.3805 E_angle = 2.7015
	-E_dihed = 0.8738 E_impro = 0.0000 E_vdwl = 764.0358
	-E_coul = 14694.0619 E_long = -19485.9597 Press = 342.5056
	-Volume = 10803.4594
	+ 2 1.09 8.62648e-07
	+ 4 0.945 0
	+ 5 1 6.32997e-06
	+ 6 109.47 0.0003784
	+---------------- Step 880000 ----- CPU = 2906.0225 (sec) ----------------
	+TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981
	+PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307
	+E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343
	+E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980
	+Volume = 10975.7571
	SHAKE stats (type/ave/delta) on step 885000
	- 2 1.0901 4.72403e-06
	- 4 0.945083 0
	- 5 1.00009 6.7424e-06
	- 6 109.47 0.000630644
	----------------- Step 885000 ----- CPU = 2490.8648 (sec) ----------------
	-TotEng = -3323.3187 KinEng = 667.8219 Temp = 308.3125
	-PotEng = -3991.1406 E_bond = 0.7006 E_angle = 2.6373
	-E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 776.6817
	-E_coul = 14713.0198 E_long = -19484.2941 Press = 289.4808
	-Volume = 11087.2728
	+ 2 1.09011 8.98832e-07
	+ 4 0.945096 0
	+ 5 1.0001 3.94661e-06
	+ 6 109.47 0.00043648
	+---------------- Step 885000 ----- CPU = 2921.5886 (sec) ----------------
	+TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439
	+PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808
	+E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199
	+E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154
	+Volume = 11153.6926
	SHAKE stats (type/ave/delta) on step 890000
	- 2 1.08986 2.74445e-06
	- 4 0.94488 0
	- 5 0.999875 1.10406e-05
	- 6 109.47 0.000808667
	----------------- Step 890000 ----- CPU = 2504.3406 (sec) ----------------
	-TotEng = -3414.1352 KinEng = 642.5545 Temp = 296.6473
	-PotEng = -4056.6898 E_bond = 0.0503 E_angle = 4.0744
	-E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 837.1682
	-E_coul = 14584.9479 E_long = -19483.5907 Press = 817.5435
	-Volume = 11015.6704
	+ 2 1.09003 9.04918e-07
	+ 4 0.945027 0
	+ 5 1.00003 1.02931e-05
	+ 6 109.47 0.000772613
	+---------------- Step 890000 ----- CPU = 2937.2277 (sec) ----------------
	+TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895
	+PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862
	+E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229
	+E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613
	+Volume = 10748.1581
	SHAKE stats (type/ave/delta) on step 895000
	- 2 1.09 6.61486e-07
	- 4 0.944994 1.11022e-15
	- 5 0.999997 7.01016e-06
	- 6 109.47 0.000662745
	----------------- Step 895000 ----- CPU = 2517.9408 (sec) ----------------
	-TotEng = -3432.3049 KinEng = 640.3020 Temp = 295.6074
	-PotEng = -4072.6069 E_bond = 0.8253 E_angle = 5.3087
	-E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 748.9569
	-E_coul = 14658.6385 E_long = -19486.9481 Press = -689.9430
	-Volume = 10888.0721
	+ 2 1.08998 3.6334e-06
	+ 4 0.944979 0
	+ 5 0.999978 2.04112e-05
	+ 6 109.47 0.00137142
	+---------------- Step 895000 ----- CPU = 2952.5479 (sec) ----------------
	+TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883
	+PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129
	+E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900
	+Volume = 11022.3231
	SHAKE stats (type/ave/delta) on step 900000
	- 2 1.08986 2.09582e-06
	- 4 0.94488 0
	- 5 0.999873 1.16656e-05
	- 6 109.47 0.0012268
	----------------- Step 900000 ----- CPU = 2531.3059 (sec) ----------------
	-TotEng = -3405.4865 KinEng = 618.3108 Temp = 285.4548
	-PotEng = -4023.7973 E_bond = 0.2080 E_angle = 3.7608
	-E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 780.9632
	-E_coul = 14674.4365 E_long = -19483.6484 Press = 154.1680
	-Volume = 11028.0401
	+ 2 1.08982 1.21114e-06
	+ 4 0.94484 0
	+ 5 0.999831 8.24672e-06
	+ 6 109.47 0.000744494
	+---------------- Step 900000 ----- CPU = 2967.7325 (sec) ----------------
	+TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990
	+PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404
	+E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961
	+E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731
	+Volume = 10721.3799
	SHAKE stats (type/ave/delta) on step 905000
	- 2 1.09013 2.60527e-06
	- 4 0.945115 0
	- 5 1.00012 1.06261e-05
	- 6 109.47 0.000820239
	----------------- Step 905000 ----- CPU = 2545.0900 (sec) ----------------
	-TotEng = -3396.4834 KinEng = 653.9132 Temp = 301.8913
	-PotEng = -4050.3966 E_bond = 0.4560 E_angle = 3.8228
	-E_dihed = 0.0854 E_impro = 0.0000 E_vdwl = 790.3947
	-E_coul = 14638.6025 E_long = -19483.7579 Press = -143.1769
	-Volume = 11213.0696
	+ 2 1.08995 1.36016e-06
	+ 4 0.944955 0
	+ 5 0.999953 5.42864e-06
	+ 6 109.47 0.000459895
	+---------------- Step 905000 ----- CPU = 2984.4007 (sec) ----------------
	+TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326
	+PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543
	+E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080
	+E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627
	+Volume = 10880.3568
	SHAKE stats (type/ave/delta) on step 910000
	- 2 1.09006 3.99879e-07
	- 4 0.945051 0
	- 5 1.00006 5.16015e-06
	- 6 109.47 0.000469687
	----------------- Step 910000 ----- CPU = 2558.9956 (sec) ----------------
	-TotEng = -3394.2508 KinEng = 650.5030 Temp = 300.3169
	-PotEng = -4044.7538 E_bond = 0.4432 E_angle = 2.5891
	-E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 750.3812
	-E_coul = 14684.0787 E_long = -19483.3368 Press = -439.4800
	-Volume = 10803.1259
	+ 2 1.08998 4.77723e-07
	+ 4 0.94498 0
	+ 5 0.99998 4.15679e-06
	+ 6 109.47 0.000374166
	+---------------- Step 910000 ----- CPU = 3000.9641 (sec) ----------------
	+TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933
	+PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362
	+E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745
	+Volume = 11039.3952
	SHAKE stats (type/ave/delta) on step 915000
	- 2 1.08994 1.0815e-07
	- 4 0.94495 0
	- 5 0.999949 4.40983e-06
	- 6 109.47 0.000473945
	----------------- Step 915000 ----- CPU = 2572.7734 (sec) ----------------
	-TotEng = -3367.0022 KinEng = 659.4306 Temp = 304.4385
	-PotEng = -4026.4328 E_bond = 1.2513 E_angle = 4.0241
	-E_dihed = 0.5954 E_impro = 0.0000 E_vdwl = 796.9394
	-E_coul = 14654.4163 E_long = -19483.6594 Press = 791.7861
	-Volume = 10855.9240
	+ 2 1.08998 2.33036e-06
	+ 4 0.944983 0
	+ 5 0.999984 6.17526e-06
	+ 6 109.47 0.000535575
	+---------------- Step 915000 ----- CPU = 3017.7353 (sec) ----------------
	+TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533
	+PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041
	+E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056
	+Volume = 10969.8227
	SHAKE stats (type/ave/delta) on step 920000
	- 2 1.09006 1.82371e-07
	- 4 0.945051 0
	- 5 1.00006 4.3495e-06
	- 6 109.47 0.000406008
	----------------- Step 920000 ----- CPU = 2586.6505 (sec) ----------------
	-TotEng = -3326.8076 KinEng = 655.9223 Temp = 302.8188
	-PotEng = -3982.7299 E_bond = 1.1127 E_angle = 2.4172
	-E_dihed = 0.5691 E_impro = 0.0000 E_vdwl = 761.5479
	-E_coul = 14736.1248 E_long = -19484.5017 Press = 572.8236
	-Volume = 11105.9672
	+ 2 1.09014 7.75105e-07
	+ 4 0.945121 0
	+ 5 1.00013 6.18893e-06
	+ 6 109.47 0.00044119
	+---------------- Step 920000 ----- CPU = 3034.4551 (sec) ----------------
	+TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394
	+PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028
	+E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499
	+E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775
	+Volume = 10706.3957
	SHAKE stats (type/ave/delta) on step 925000
	- 2 1.0899 2.08212e-06
	- 4 0.944915 0
	- 5 0.99991 1.13261e-05
	- 6 109.47 0.000899517
	----------------- Step 925000 ----- CPU = 2600.6643 (sec) ----------------
	-TotEng = -3325.1301 KinEng = 675.5440 Temp = 311.8776
	-PotEng = -4000.6741 E_bond = 0.4690 E_angle = 3.3752
	-E_dihed = 0.4002 E_impro = 0.0000 E_vdwl = 771.5231
	-E_coul = 14708.9766 E_long = -19485.4182 Press = 169.8890
	-Volume = 11062.1614
	+ 2 1.08994 5.11895e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.89733e-06
	+ 6 109.47 0.000392949
	+---------------- Step 925000 ----- CPU = 3050.8700 (sec) ----------------
	+TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601
	+PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558
	+E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274
	+E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571
	+Volume = 11082.1812
	SHAKE stats (type/ave/delta) on step 930000
	- 2 1.08998 8.33159e-07
	- 4 0.944981 1.33227e-15
	- 5 0.999981 4.75462e-06
	- 6 109.47 0.000455107
	----------------- Step 930000 ----- CPU = 2614.8792 (sec) ----------------
	-TotEng = -3345.9947 KinEng = 676.7744 Temp = 312.4456
	-PotEng = -4022.7692 E_bond = 0.1218 E_angle = 2.2151
	-E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 757.2636
	-E_coul = 14702.8310 E_long = -19485.9013 Press = 208.1226
	-Volume = 10710.3152
	+ 2 1.09001 8.33978e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.22718e-06
	+ 6 109.47 0.000472862
	+---------------- Step 930000 ----- CPU = 3067.6857 (sec) ----------------
	+TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220
	+PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260
	+E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415
	+E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264
	+Volume = 11030.8262
	SHAKE stats (type/ave/delta) on step 935000
	- 2 1.09005 1.44996e-06
	- 4 0.945042 0
	- 5 1.00005 6.79146e-06
	- 6 109.47 0.000681915
	----------------- Step 935000 ----- CPU = 2629.0692 (sec) ----------------
	-TotEng = -3385.4732 KinEng = 662.5305 Temp = 305.8696
	-PotEng = -4048.0037 E_bond = 0.3087 E_angle = 2.8197
	-E_dihed = 0.1290 E_impro = 0.0000 E_vdwl = 781.9877
	-E_coul = 14651.8484 E_long = -19485.0972 Press = 289.6308
	-Volume = 10842.9767
	+ 2 1.09008 5.19961e-07
	+ 4 0.94507 0
	+ 5 1.00007 4.82742e-06
	+ 6 109.47 0.000384126
	+---------------- Step 935000 ----- CPU = 3084.4877 (sec) ----------------
	+TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950
	+PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704
	+E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493
	+E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755
	+Volume = 10938.7274
	SHAKE stats (type/ave/delta) on step 940000
	- 2 1.08991 2.29659e-06
	- 4 0.944918 0
	- 5 0.999915 8.11554e-06
	- 6 109.47 0.000740376
	----------------- Step 940000 ----- CPU = 2643.4601 (sec) ----------------
	-TotEng = -3358.1322 KinEng = 641.7883 Temp = 296.2936
	-PotEng = -3999.9206 E_bond = 0.5905 E_angle = 4.4617
	-E_dihed = 0.9284 E_impro = 0.0000 E_vdwl = 756.1212
	-E_coul = 14719.8562 E_long = -19481.8786 Press = -419.3506
	-Volume = 11098.1762
	+ 2 1.09008 8.56593e-08
	+ 4 0.945069 0
	+ 5 1.00007 3.61621e-06
	+ 6 109.47 0.000419929
	+---------------- Step 940000 ----- CPU = 3100.8321 (sec) ----------------
	+TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231
	+PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623
	+E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951
	+E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378
	+Volume = 11023.7315
	SHAKE stats (type/ave/delta) on step 945000
	- 2 1.09 2.21231e-06
	- 4 0.944997 0
	- 5 0.999997 5.59871e-06
	- 6 109.47 0.000419566
	----------------- Step 945000 ----- CPU = 2657.5985 (sec) ----------------
	-TotEng = -3443.3277 KinEng = 649.2174 Temp = 299.7234
	-PotEng = -4092.5451 E_bond = 1.8054 E_angle = 1.6298
	-E_dihed = 1.0543 E_impro = 0.0000 E_vdwl = 711.6578
	-E_coul = 14677.0907 E_long = -19485.7831 Press = -1673.7876
	-Volume = 10993.7769
	+ 2 1.09003 4.66318e-07
	+ 4 0.945023 0
	+ 5 1.00002 4.11794e-06
	+ 6 109.47 0.00039822
	+---------------- Step 945000 ----- CPU = 3117.2105 (sec) ----------------
	+TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188
	+PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677
	+E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688
	+E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216
	+Volume = 11111.5390
	SHAKE stats (type/ave/delta) on step 950000
	- 2 1.08995 1.28169e-06
	- 4 0.944952 0
	- 5 0.999951 6.9188e-06
	- 6 109.47 0.000574049
	----------------- Step 950000 ----- CPU = 2671.6919 (sec) ----------------
	-TotEng = -3357.1718 KinEng = 660.3606 Temp = 304.8678
	-PotEng = -4017.5325 E_bond = 0.4694 E_angle = 6.1456
	-E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 796.4453
	-E_coul = 14662.8972 E_long = -19483.8858 Press = 823.9673
	-Volume = 10897.5569
	+ 2 1.09013 6.33881e-06
	+ 4 0.945118 0
	+ 5 1.00012 1.05549e-05
	+ 6 109.47 0.00154802
	+---------------- Step 950000 ----- CPU = 3133.5687 (sec) ----------------
	+TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745
	+PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815
	+E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959
	+E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596
	+Volume = 10963.0504
	SHAKE stats (type/ave/delta) on step 955000
	- 2 1.08996 2.62082e-07
	- 4 0.944964 1.66533e-15
	- 5 0.999963 3.76665e-06
	- 6 109.47 0.000406271
	----------------- Step 955000 ----- CPU = 2685.8273 (sec) ----------------
	-TotEng = -3347.3213 KinEng = 632.2496 Temp = 291.8899
	-PotEng = -3979.5709 E_bond = 1.4618 E_angle = 6.4191
	-E_dihed = 0.3653 E_impro = 0.0000 E_vdwl = 798.4393
	-E_coul = 14699.0972 E_long = -19485.3537 Press = 1452.8215
	-Volume = 10754.0668
	+ 2 1.08999 1.54268e-06
	+ 4 0.944988 0
	+ 5 0.999989 6.76013e-06
	+ 6 109.47 0.000615191
	+---------------- Step 955000 ----- CPU = 3149.8564 (sec) ----------------
	+TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015
	+PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141
	+E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423
	+E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441
	+Volume = 11011.9054
	SHAKE stats (type/ave/delta) on step 960000
	- 2 1.09006 2.54369e-07
	- 4 0.945056 0
	- 5 1.00006 4.14308e-06
	- 6 109.47 0.000395679
	----------------- Step 960000 ----- CPU = 2699.6742 (sec) ----------------
	-TotEng = -3343.1951 KinEng = 680.2003 Temp = 314.0272
	-PotEng = -4023.3954 E_bond = 0.2046 E_angle = 8.0991
	-E_dihed = 1.9659 E_impro = 0.0000 E_vdwl = 803.9050
	-E_coul = 14647.5886 E_long = -19485.1585 Press = 434.7522
	-Volume = 11135.5194
	+ 2 1.08999 1.506e-06
	+ 4 0.944992 0
	+ 5 0.999993 6.15893e-06
	+ 6 109.47 0.000526955
	+---------------- Step 960000 ----- CPU = 3166.1722 (sec) ----------------
	+TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360
	+PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035
	+E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954
	+Volume = 10875.6193
	SHAKE stats (type/ave/delta) on step 965000
	- 2 1.09001 2.28254e-06
	- 4 0.945008 0
	- 5 1.00001 3.68503e-06
	- 6 109.47 0.000375409
	----------------- Step 965000 ----- CPU = 2713.9090 (sec) ----------------
	-TotEng = -3404.8430 KinEng = 659.7819 Temp = 304.6007
	-PotEng = -4064.6250 E_bond = 0.8444 E_angle = 9.9149
	-E_dihed = 0.4884 E_impro = 0.0000 E_vdwl = 767.6396
	-E_coul = 14639.5425 E_long = -19483.0547 Press = -183.7644
	-Volume = 10908.1331
	+ 2 1.08998 3.78615e-06
	+ 4 0.944981 0
	+ 5 0.999979 5.8408e-06
	+ 6 109.47 0.000831224
	+---------------- Step 965000 ----- CPU = 3182.3475 (sec) ----------------
	+TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217
	+PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088
	+E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700
	+E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202
	+Volume = 10894.0080
	SHAKE stats (type/ave/delta) on step 970000
	- 2 1.08996 5.39218e-07
	- 4 0.944966 0
	- 5 0.999965 4.18653e-06
	- 6 109.47 0.000390277
	----------------- Step 970000 ----- CPU = 2727.9677 (sec) ----------------
	-TotEng = -3370.1529 KinEng = 660.8433 Temp = 305.0907
	-PotEng = -4030.9962 E_bond = 0.0130 E_angle = 8.3932
	-E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 786.3878
	-E_coul = 14656.8565 E_long = -19482.9603 Press = 143.2199
	-Volume = 11039.1817
	+ 2 1.09005 5.9106e-06
	+ 4 0.945047 0
	+ 5 1.00005 1.28707e-05
	+ 6 109.47 0.000995616
	+---------------- Step 970000 ----- CPU = 3198.9088 (sec) ----------------
	+TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822
	+PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757
	+E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946
	+E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510
	+Volume = 10908.5634
	SHAKE stats (type/ave/delta) on step 975000
	- 2 1.09007 6.26743e-06
	- 4 0.945065 0
	- 5 1.00007 9.73869e-06
	- 6 109.47 0.000972893
	----------------- Step 975000 ----- CPU = 2743.4923 (sec) ----------------
	-TotEng = -3384.2440 KinEng = 664.7867 Temp = 306.9112
	-PotEng = -4049.0308 E_bond = 0.1109 E_angle = 6.0523
	-E_dihed = 0.4313 E_impro = 0.0000 E_vdwl = 861.4651
	-E_coul = 14567.5295 E_long = -19484.6199 Press = 1971.6975
	-Volume = 10743.7388
	+ 2 1.08998 3.0767e-06
	+ 4 0.94498 0
	+ 5 0.999982 9.25485e-06
	+ 6 109.47 0.000720288
	+---------------- Step 975000 ----- CPU = 3215.3870 (sec) ----------------
	+TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583
	+PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562
	+E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281
	+E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984
	+Volume = 10907.4808
	SHAKE stats (type/ave/delta) on step 980000
	- 2 1.09008 1.07702e-06
	- 4 0.94507 0
	- 5 1.00007 5.47559e-06
	- 6 109.47 0.000528422
	----------------- Step 980000 ----- CPU = 2757.8867 (sec) ----------------
	-TotEng = -3463.9776 KinEng = 625.0570 Temp = 288.5693
	-PotEng = -4089.0346 E_bond = 0.6279 E_angle = 3.1387
	-E_dihed = 0.1836 E_impro = 0.0000 E_vdwl = 830.8585
	-E_coul = 14563.6702 E_long = -19487.5135 Press = 1332.2485
	-Volume = 10769.1687
	+ 2 1.09004 5.42291e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.42452e-06
	+ 6 109.47 0.000380795
	+---------------- Step 980000 ----- CPU = 3232.0154 (sec) ----------------
	+TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532
	+PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828
	+E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665
	+E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664
	+Volume = 11055.0860
	SHAKE stats (type/ave/delta) on step 985000
	- 2 1.09 2.2897e-06
	- 4 0.945001 1.55431e-15
	- 5 1 5.89767e-06
	- 6 109.47 0.000515256
	----------------- Step 985000 ----- CPU = 2771.9580 (sec) ----------------
	-TotEng = -3375.6832 KinEng = 658.4165 Temp = 303.9703
	-PotEng = -4034.0997 E_bond = 0.1028 E_angle = 6.2239
	-E_dihed = 0.1569 E_impro = 0.0000 E_vdwl = 787.2593
	-E_coul = 14656.3498 E_long = -19484.1924 Press = 687.3417
	-Volume = 10653.5070
	+ 2 1.08988 2.29157e-06
	+ 4 0.944898 0
	+ 5 0.999893 9.72062e-06
	+ 6 109.47 0.0009346
	+---------------- Step 985000 ----- CPU = 3248.7547 (sec) ----------------
	+TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620
	+PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816
	+E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914
	+E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044
	+Volume = 11357.5348
	SHAKE stats (type/ave/delta) on step 990000
	- 2 1.08997 6.2739e-07
	- 4 0.944974 0
	- 5 0.999973 5.40736e-06
	- 6 109.47 0.000398439
	----------------- Step 990000 ----- CPU = 2785.8958 (sec) ----------------
	-TotEng = -3395.4659 KinEng = 647.3617 Temp = 298.8667
	-PotEng = -4042.8276 E_bond = 0.7000 E_angle = 2.3545
	-E_dihed = 1.5556 E_impro = 0.0000 E_vdwl = 790.0213
	-E_coul = 14647.0511 E_long = -19484.5100 Press = 165.0496
	-Volume = 11067.3841
	+ 2 1.09007 1.82742e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.23065e-06
	+ 6 109.47 0.000522376
	+---------------- Step 990000 ----- CPU = 3265.4852 (sec) ----------------
	+TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745
	+PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957
	+E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902
	+E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462
	+Volume = 10767.4879
	SHAKE stats (type/ave/delta) on step 995000
	- 2 1.08993 5.62845e-06
	- 4 0.944936 0
	- 5 0.999938 1.68549e-05
	- 6 109.47 0.00104901
	----------------- Step 995000 ----- CPU = 2800.8064 (sec) ----------------
	-TotEng = -3372.5412 KinEng = 647.1102 Temp = 298.7506
	-PotEng = -4019.6514 E_bond = 0.6271 E_angle = 6.1806
	-E_dihed = 0.2944 E_impro = 0.0000 E_vdwl = 774.1613
	-E_coul = 14682.6551 E_long = -19483.5700 Press = 155.4296
	-Volume = 10852.4682
	+ 2 1.09001 3.00407e-06
	+ 4 0.945012 0
	+ 5 1.00001 9.2454e-06
	+ 6 109.47 0.000849454
	+---------------- Step 995000 ----- CPU = 3282.0647 (sec) ----------------
	+TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027
	+PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939
	+Volume = 10937.9559
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 1.08995 2.09497e-06
	- 4 0.94496 0
	- 5 0.999959 5.003e-06
	- 6 109.47 0.000721597
	----------------- Step 1000000 ----- CPU = 2814.8585 (sec) ----------------
	-TotEng = -3374.8023 KinEng = 640.9879 Temp = 295.9241
	-PotEng = -4015.7902 E_bond = 1.5038 E_angle = 5.7053
	-E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 736.1284
	-E_coul = 14727.0929 E_long = -19486.8285 Press = -323.3007
	-Volume = 10766.0098
	+ 2 1.09002 1.36639e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.99386e-06
	+ 6 109.47 0.000516248
	+---------------- Step 1000000 ----- CPU = 3298.6513 (sec) ----------------
	+TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206
	+PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883
	+E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104
	+E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799
	+Volume = 11125.0815
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 1.08989 3.28531e-06
	- 4 0.944909 0
	- 5 0.999904 5.11098e-06
	- 6 109.47 0.000426266
	----------------- Step 1005000 ----- CPU = 2827.6698 (sec) ----------------
	-TotEng = -3365.7960 KinEng = 648.4934 Temp = 299.3891
	-PotEng = -4014.2893 E_bond = 0.7193 E_angle = 2.7344
	-E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 682.9197
	-E_coul = 14782.6634 E_long = -19483.8234 Press = -2134.0121
	-Volume = 11216.3818
	+ 2 1.09005 2.28211e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.75358e-05
	+ 6 109.47 0.00149769
	+---------------- Step 1005000 ----- CPU = 3314.3715 (sec) ----------------
	+TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948
	+PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405
	+E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772
	+E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399
	+Volume = 11077.4945
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 1.08999 6.34146e-07
	- 4 0.944993 0
	- 5 0.999994 4.33858e-06
	- 6 109.47 0.000495736
	----------------- Step 1010000 ----- CPU = 2840.4521 (sec) ----------------
	-TotEng = -3398.4927 KinEng = 652.9499 Temp = 301.4465
	-PotEng = -4051.4425 E_bond = 0.2246 E_angle = 4.9267
	-E_dihed = 0.7574 E_impro = 0.0000 E_vdwl = 832.9324
	-E_coul = 14591.7982 E_long = -19482.0819 Press = 1345.0484
	-Volume = 10793.6061
	+ 2 1.08988 2.4016e-06
	+ 4 0.944899 0
	+ 5 0.999894 6.46558e-06
	+ 6 109.47 0.000594353
	+---------------- Step 1010000 ----- CPU = 3329.5195 (sec) ----------------
	+TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952
	+PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428
	+E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159
	+E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780
	+Volume = 11168.7927
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 1.09007 1.4913e-06
	- 4 0.94506 0
	- 5 1.00006 5.97016e-06
	- 6 109.47 0.000610807
	----------------- Step 1015000 ----- CPU = 2853.5229 (sec) ----------------
	-TotEng = -3332.4756 KinEng = 645.4735 Temp = 297.9949
	-PotEng = -3977.9491 E_bond = 0.2096 E_angle = 5.9444
	-E_dihed = 0.2219 E_impro = 0.0000 E_vdwl = 805.1715
	-E_coul = 14693.8065 E_long = -19483.3030 Press = 1130.2967
	-Volume = 10872.7471
	+ 2 1.09005 9.75408e-07
	+ 4 0.945044 0
	+ 5 1.00005 5.163e-06
	+ 6 109.47 0.000506878
	+---------------- Step 1015000 ----- CPU = 3344.7240 (sec) ----------------
	+TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784
	+PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331
	+E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679
	+E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216
	+Volume = 11147.8820
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 1.09012 5.66982e-07
	- 4 0.945101 0
	- 5 1.00011 4.44863e-06
	- 6 109.47 0.000404566
	----------------- Step 1020000 ----- CPU = 2866.8275 (sec) ----------------
	-TotEng = -3339.0855 KinEng = 667.4212 Temp = 308.1275
	-PotEng = -4006.5066 E_bond = 0.7117 E_angle = 4.9020
	-E_dihed = 0.8329 E_impro = 0.0000 E_vdwl = 771.1913
	-E_coul = 14698.3922 E_long = -19482.5367 Press = -24.0312
	-Volume = 11290.6428
	+ 2 1.08998 5.53921e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.82816e-06
	+ 6 109.47 0.000430157
	+---------------- Step 1020000 ----- CPU = 3359.8144 (sec) ----------------
	+TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642
	+PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774
	+E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560
	+E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536
	+Volume = 10844.1973
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 1.09001 2.03729e-07
	- 4 0.945009 0
	- 5 1.00001 3.70729e-06
	- 6 109.47 0.000330615
	----------------- Step 1025000 ----- CPU = 2880.0549 (sec) ----------------
	-TotEng = -3343.9446 KinEng = 668.8639 Temp = 308.7936
	-PotEng = -4012.8086 E_bond = 2.2426 E_angle = 2.2858
	-E_dihed = 0.2511 E_impro = 0.0000 E_vdwl = 793.1805
	-E_coul = 14672.7130 E_long = -19483.4817 Press = 250.3674
	-Volume = 11004.7277
	+ 2 1.08985 5.23429e-06
	+ 4 0.944868 0
	+ 5 0.999862 7.48555e-06
	+ 6 109.47 0.000953885
	+---------------- Step 1025000 ----- CPU = 3375.0325 (sec) ----------------
	+TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235
	+PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231
	+E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909
	+Volume = 10752.7136
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 1.09007 1.42736e-07
	- 4 0.945058 3.88578e-15
	- 5 1.00006 4.4882e-06
	- 6 109.47 0.000371697
	----------------- Step 1030000 ----- CPU = 2894.7537 (sec) ----------------
	-TotEng = -3380.3103 KinEng = 648.6868 Temp = 299.4784
	-PotEng = -4028.9971 E_bond = 1.4122 E_angle = 4.5801
	-E_dihed = 0.5105 E_impro = 0.0000 E_vdwl = 813.7628
	-E_coul = 14633.1367 E_long = -19482.3993 Press = 546.6103
	-Volume = 11023.2120
	+ 2 1.09004 6.34576e-07
	+ 4 0.945038 0
	+ 5 1.00004 6.15974e-06
	+ 6 109.47 0.000419683
	+---------------- Step 1030000 ----- CPU = 3391.6579 (sec) ----------------
	+TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733
	+PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627
	+E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094
	+E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627
	+Volume = 11297.1988
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 1.09001 1.83094e-06
	- 4 0.945008 1.22125e-15
	- 5 1.00001 5.77383e-06
	- 6 109.47 0.000593651
	----------------- Step 1035000 ----- CPU = 2908.8363 (sec) ----------------
	-TotEng = -3387.5660 KinEng = 629.8227 Temp = 290.7695
	-PotEng = -4017.3888 E_bond = 0.4403 E_angle = 3.3107
	-E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 745.1226
	-E_coul = 14719.2098 E_long = -19485.9247 Press = 91.1251
	-Volume = 10799.0136
	+ 2 1.09011 2.02482e-07
	+ 4 0.945098 0
	+ 5 1.0001 4.15356e-06
	+ 6 109.47 0.000415249
	+---------------- Step 1035000 ----- CPU = 3408.0592 (sec) ----------------
	+TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020
	+PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235
	+E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947
	+E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693
	+Volume = 10828.0933
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 1.09009 5.14966e-06
	- 4 0.94508 1.55431e-15
	- 5 1.00009 1.76722e-05
	- 6 109.47 0.00164354
	----------------- Step 1040000 ----- CPU = 2922.6412 (sec) ----------------
	-TotEng = -3386.3119 KinEng = 644.7466 Temp = 297.6593
	-PotEng = -4031.0585 E_bond = 0.7818 E_angle = 2.6825
	-E_dihed = 0.2114 E_impro = 0.0000 E_vdwl = 785.0717
	-E_coul = 14665.1697 E_long = -19484.9755 Press = -26.3000
	-Volume = 11099.1792
	+ 2 1.09015 1.80267e-06
	+ 4 0.945131 2.88658e-15
	+ 5 1.00014 6.02072e-06
	+ 6 109.47 0.000832158
	+---------------- Step 1040000 ----- CPU = 3424.4496 (sec) ----------------
	+TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713
	+PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897
	+E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783
	+Volume = 10768.8187
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 1.08993 3.15867e-07
	- 4 0.944936 0
	- 5 0.999933 5.143e-06
	- 6 109.47 0.000382776
	----------------- Step 1045000 ----- CPU = 2936.4985 (sec) ----------------
	-TotEng = -3365.1606 KinEng = 648.1353 Temp = 299.2238
	-PotEng = -4013.2959 E_bond = 0.2379 E_angle = 5.5665
	-E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 748.6703
	-E_coul = 14716.6374 E_long = -19484.7153 Press = -292.9965
	-Volume = 10793.7723
	+ 2 1.08994 4.62007e-07
	+ 4 0.944944 0
	+ 5 0.999945 5.94254e-06
	+ 6 109.47 0.000460563
	+---------------- Step 1045000 ----- CPU = 3441.0998 (sec) ----------------
	+TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343
	+PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661
	+E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747
	+E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702
	+Volume = 11097.2857
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 1.09002 1.58686e-06
	- 4 0.94502 0
	- 5 1.00002 6.17337e-06
	- 6 109.47 0.000671886
	----------------- Step 1050000 ----- CPU = 2950.4964 (sec) ----------------
	-TotEng = -3358.4256 KinEng = 655.2053 Temp = 302.4878
	-PotEng = -4013.6308 E_bond = 0.0887 E_angle = 5.5751
	-E_dihed = 0.9441 E_impro = 0.0000 E_vdwl = 750.1182
	-E_coul = 14710.8107 E_long = -19481.1676 Press = -581.1457
	-Volume = 11071.3674
	+ 2 1.09002 1.77688e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.21124e-06
	+ 6 109.47 0.0005613
	+---------------- Step 1050000 ----- CPU = 3457.7341 (sec) ----------------
	+TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626
	+PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682
	+E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363
	+Volume = 10942.8533
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 1.09015 1.40462e-06
	- 4 0.945128 0
	- 5 1.00014 6.49352e-06
	- 6 109.47 0.000560494
	----------------- Step 1055000 ----- CPU = 2964.6153 (sec) ----------------
	-TotEng = -3370.8016 KinEng = 656.3326 Temp = 303.0083
	-PotEng = -4027.1343 E_bond = 2.0252 E_angle = 2.5159
	-E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 762.8749
	-E_coul = 14687.2449 E_long = -19481.8275 Press = -477.6239
	-Volume = 11125.8305
	+ 2 1.09 1.01191e-06
	+ 4 0.945002 0
	+ 5 1 4.26392e-06
	+ 6 109.47 0.00041179
	+---------------- Step 1055000 ----- CPU = 3474.8382 (sec) ----------------
	+TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574
	+PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167
	+E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626
	+E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833
	+Volume = 10998.6827
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 1.09002 1.87671e-06
	- 4 0.945016 0
	- 5 1.00002 7.10172e-06
	- 6 109.47 0.000781175
	----------------- Step 1060000 ----- CPU = 2978.6547 (sec) ----------------
	-TotEng = -3381.6583 KinEng = 678.6854 Temp = 313.3278
	-PotEng = -4060.3437 E_bond = 0.7004 E_angle = 2.0220
	-E_dihed = 1.3981 E_impro = 0.0000 E_vdwl = 764.5640
	-E_coul = 14655.6490 E_long = -19484.6772 Press = -352.3180
	-Volume = 10977.1701
	+ 2 1.09005 5.95885e-07
	+ 4 0.94504 0
	+ 5 1.00004 3.80838e-06
	+ 6 109.47 0.00038487
	+---------------- Step 1060000 ----- CPU = 3491.5579 (sec) ----------------
	+TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092
	+PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353
	+E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943
	+Volume = 10782.0686
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 1.09001 3.11725e-06
	- 4 0.945005 0
	- 5 1 9.57048e-06
	- 6 109.47 0.0010386
	----------------- Step 1065000 ----- CPU = 2992.5415 (sec) ----------------
	-TotEng = -3411.9452 KinEng = 638.5351 Temp = 294.7917
	-PotEng = -4050.4803 E_bond = 0.9066 E_angle = 3.1117
	-E_dihed = 2.2530 E_impro = 0.0000 E_vdwl = 789.6419
	-E_coul = 14636.4236 E_long = -19482.8171 Press = -125.6055
	-Volume = 11214.3179
	+ 2 1.08997 2.44085e-06
	+ 4 0.94497 0
	+ 5 0.999976 1.01829e-05
	+ 6 109.47 0.000910404
	+---------------- Step 1065000 ----- CPU = 3508.3561 (sec) ----------------
	+TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062
	+PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698
	+E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001
	+E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191
	+Volume = 10970.5863
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 1.08987 1.46493e-07
	- 4 0.944884 0
	- 5 0.999878 4.78967e-06
	- 6 109.47 0.0003818
	----------------- Step 1070000 ----- CPU = 3006.6894 (sec) ----------------
	-TotEng = -3374.9005 KinEng = 650.8036 Temp = 300.4557
	-PotEng = -4025.7041 E_bond = 0.3586 E_angle = 6.4003
	-E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 821.7951
	-E_coul = 14629.4715 E_long = -19484.8204 Press = 1341.1945
	-Volume = 10819.0072
	+ 2 1.09021 4.54347e-06
	+ 4 0.945179 0
	+ 5 1.00019 1.47392e-05
	+ 6 109.47 0.00106416
	+---------------- Step 1070000 ----- CPU = 3525.2704 (sec) ----------------
	+TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291
	+PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392
	+E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281
	+E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476
	+Volume = 10870.8990
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 1.09007 5.39302e-07
	- 4 0.945058 1.66533e-15
	- 5 1.00006 6.27434e-06
	- 6 109.47 0.000498717
	----------------- Step 1075000 ----- CPU = 3021.4389 (sec) ----------------
	-TotEng = -3440.6496 KinEng = 655.9998 Temp = 302.8546
	-PotEng = -4096.6493 E_bond = 0.6648 E_angle = 5.7922
	-E_dihed = 0.6274 E_impro = 0.0000 E_vdwl = 814.5808
	-E_coul = 14568.6319 E_long = -19486.9464 Press = 537.3541
	-Volume = 10804.7311
	+ 2 1.09007 1.22088e-07
	+ 4 0.945059 0
	+ 5 1.00006 4.16374e-06
	+ 6 109.47 0.000363854
	+---------------- Step 1075000 ----- CPU = 3541.9200 (sec) ----------------
	+TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245
	+PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771
	+E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550
	+E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569
	+Volume = 10770.8368
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 1.0901 1.88355e-06
	- 4 0.945088 0
	- 5 1.00009 8.77241e-06
	- 6 109.47 0.000681266
	----------------- Step 1080000 ----- CPU = 3036.0759 (sec) ----------------
	-TotEng = -3343.5677 KinEng = 657.3870 Temp = 303.4950
	-PotEng = -4000.9547 E_bond = 0.4590 E_angle = 2.0785
	-E_dihed = 0.3053 E_impro = 0.0000 E_vdwl = 779.3502
	-E_coul = 14704.6405 E_long = -19487.7881 Press = 433.3883
	-Volume = 11084.6406
	+ 2 1.09005 1.84602e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.03631e-06
	+ 6 109.47 0.000452812
	+---------------- Step 1080000 ----- CPU = 3558.3093 (sec) ----------------
	+TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948
	+PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894
	+E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998
	+Volume = 10936.6727
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 1.09001 9.3735e-07
	- 4 0.94501 0
	- 5 1.00001 5.13751e-06
	- 6 109.47 0.000464331
	----------------- Step 1085000 ----- CPU = 3049.8609 (sec) ----------------
	-TotEng = -3332.9831 KinEng = 645.6279 Temp = 298.0662
	-PotEng = -3978.6110 E_bond = 0.0968 E_angle = 6.0739
	-E_dihed = 0.5914 E_impro = 0.0000 E_vdwl = 764.7577
	-E_coul = 14734.3774 E_long = -19484.5082 Press = 409.7101
	-Volume = 10826.6045
	+ 2 1.08994 1.99746e-06
	+ 4 0.94495 0
	+ 5 0.999948 5.1267e-06
	+ 6 109.47 0.000534221
	+---------------- Step 1085000 ----- CPU = 3574.7260 (sec) ----------------
	+TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895
	+PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693
	+E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778
	+E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973
	+Volume = 11113.9154
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 1.08988 8.99344e-07
	- 4 0.9449 0
	- 5 0.999895 4.53673e-06
	- 6 109.47 0.000396809
	----------------- Step 1090000 ----- CPU = 3063.9774 (sec) ----------------
	-TotEng = -3383.9869 KinEng = 653.4627 Temp = 301.6833
	-PotEng = -4037.4496 E_bond = 0.3960 E_angle = 7.0043
	-E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 717.6804
	-E_coul = 14722.2060 E_long = -19485.1300 Press = -1099.0969
	-Volume = 10864.7407
	+ 2 1.09004 1.09389e-07
	+ 4 0.945032 0
	+ 5 1.00004 4.71993e-06
	+ 6 109.47 0.000385644
	+---------------- Step 1090000 ----- CPU = 3590.9705 (sec) ----------------
	+TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352
	+PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693
	+E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899
	+E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813
	+Volume = 11058.0274
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 1.08998 2.88307e-06
	- 4 0.944986 0
	- 5 0.999986 1.07299e-05
	- 6 109.47 0.00133398
	----------------- Step 1095000 ----- CPU = 3078.1758 (sec) ----------------
	-TotEng = -3408.8181 KinEng = 657.0005 Temp = 303.3166
	-PotEng = -4065.8187 E_bond = 1.8918 E_angle = 2.7507
	-E_dihed = 1.4282 E_impro = 0.0000 E_vdwl = 795.0155
	-E_coul = 14615.3443 E_long = -19482.2491 Press = -94.2902
	-Volume = 11004.8279
	+ 2 1.09011 1.05272e-06
	+ 4 0.945095 0
	+ 5 1.0001 7.41993e-06
	+ 6 109.47 0.000595947
	+---------------- Step 1095000 ----- CPU = 3607.6982 (sec) ----------------
	+TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215
	+PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551
	+E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637
	+E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139
	+Volume = 10814.8951
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 1.09003 2.87178e-06
	- 4 0.94503 0
	- 5 1.00003 6.01937e-06
	- 6 109.47 0.000612835
	----------------- Step 1100000 ----- CPU = 3092.5728 (sec) ----------------
	-TotEng = -3399.8689 KinEng = 642.9689 Temp = 296.8386
	-PotEng = -4042.8378 E_bond = 2.6523 E_angle = 4.6319
	-E_dihed = 0.1447 E_impro = 0.0000 E_vdwl = 791.1879
	-E_coul = 14642.7236 E_long = -19484.1782 Press = -86.2631
	-Volume = 11060.6577
	+ 2 1.09015 9.60795e-07
	+ 4 0.945128 0
	+ 5 1.00014 1.00661e-05
	+ 6 109.47 0.000859949
	+---------------- Step 1100000 ----- CPU = 3624.4488 (sec) ----------------
	+TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267
	+PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683
	+E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825
	+E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208
	+Volume = 11020.4243
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 1.08999 4.12353e-06
	- 4 0.944994 0
	- 5 0.999994 8.06628e-06
	- 6 109.47 0.000835554
	----------------- Step 1105000 ----- CPU = 3107.2514 (sec) ----------------
	-TotEng = -3362.7472 KinEng = 668.7861 Temp = 308.7576
	-PotEng = -4031.5333 E_bond = 2.0055 E_angle = 5.3248
	-E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 776.4525
	-E_coul = 14671.4155 E_long = -19487.0387 Press = 88.0594
	-Volume = 10891.1334
	+ 2 1.09017 8.81341e-07
	+ 4 0.945146 0
	+ 5 1.00016 7.17078e-06
	+ 6 109.47 0.00059813
	+---------------- Step 1105000 ----- CPU = 3641.2042 (sec) ----------------
	+TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903
	+PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605
	+E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166
	+E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883
	+Volume = 10754.0974
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 1.09021 5.37533e-07
	- 4 0.945178 0
	- 5 1.00019 3.83444e-06
	- 6 109.47 0.00036645
	----------------- Step 1110000 ----- CPU = 3121.6310 (sec) ----------------
	-TotEng = -3381.0143 KinEng = 657.4647 Temp = 303.5309
	-PotEng = -4038.4790 E_bond = 1.4112 E_angle = 2.7258
	-E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 790.2854
	-E_coul = 14650.6836 E_long = -19484.2865 Press = 402.6152
	-Volume = 11038.3821
	+ 2 1.08993 8.52954e-07
	+ 4 0.944939 0
	+ 5 0.999936 5.1912e-06
	+ 6 109.47 0.000505847
	+---------------- Step 1110000 ----- CPU = 3657.6685 (sec) ----------------
	+TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572
	+PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875
	+E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904
	+E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701
	+Volume = 10902.8054
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 1.09005 1.58907e-06
	- 4 0.945041 0
	- 5 1.00004 7.57586e-06
	- 6 109.47 0.000852232
	----------------- Step 1115000 ----- CPU = 3135.7002 (sec) ----------------
	-TotEng = -3383.7027 KinEng = 658.3035 Temp = 303.9182
	-PotEng = -4042.0062 E_bond = 1.0741 E_angle = 3.1905
	-E_dihed = 1.4950 E_impro = 0.0000 E_vdwl = 858.9533
	-E_coul = 14578.1723 E_long = -19484.8914 Press = 1607.6581
	-Volume = 10889.4828
	+ 2 1.09 2.61116e-06
	+ 4 0.944999 0
	+ 5 1 6.21941e-06
	+ 6 109.47 0.000602474
	+---------------- Step 1115000 ----- CPU = 3673.8831 (sec) ----------------
	+TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790
	+PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890
	+E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950
	+E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408
	+Volume = 10960.3891
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 1.08987 1.08414e-06
	- 4 0.944887 0
	- 5 0.999881 4.59978e-06
	- 6 109.47 0.000502571
	----------------- Step 1120000 ----- CPU = 3150.0188 (sec) ----------------
	-TotEng = -3353.3852 KinEng = 645.0836 Temp = 297.8149
	-PotEng = -3998.4689 E_bond = 0.0203 E_angle = 7.0287
	-E_dihed = 0.7621 E_impro = 0.0000 E_vdwl = 746.9639
	-E_coul = 14731.8885 E_long = -19485.1322 Press = -366.7632
	-Volume = 11005.6802
	+ 2 1.09015 1.37766e-06
	+ 4 0.945129 0
	+ 5 1.00014 1.09699e-05
	+ 6 109.47 0.000946912
	+---------------- Step 1120000 ----- CPU = 3690.3443 (sec) ----------------
	+TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693
	+PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107
	+E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092
	+E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457
	+Volume = 10935.2445
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 1.09004 8.54935e-07
	- 4 0.945035 0
	- 5 1.00004 4.16405e-06
	- 6 109.47 0.000376958
	----------------- Step 1125000 ----- CPU = 3164.4498 (sec) ----------------
	-TotEng = -3379.2711 KinEng = 637.4022 Temp = 294.2687
	-PotEng = -4016.6733 E_bond = 2.9440 E_angle = 3.9853
	-E_dihed = 0.3061 E_impro = 0.0000 E_vdwl = 727.0844
	-E_coul = 14732.9226 E_long = -19483.9157 Press = -336.2063
	-Volume = 10813.0780
	+ 2 1.09009 3.1776e-07
	+ 4 0.945081 0
	+ 5 1.00009 4.85195e-06
	+ 6 109.47 0.000422418
	+---------------- Step 1125000 ----- CPU = 3706.7339 (sec) ----------------
	+TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114
	+PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227
	+E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605
	+E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968
	+Volume = 11319.2121
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 1.09002 3.45853e-06
	- 4 0.945017 0
	- 5 1.00002 5.31679e-06
	- 6 109.47 0.000427298
	----------------- Step 1130000 ----- CPU = 3177.8318 (sec) ----------------
	-TotEng = -3383.1757 KinEng = 666.9462 Temp = 307.9082
	-PotEng = -4050.1220 E_bond = 0.1432 E_angle = 5.5592
	-E_dihed = 0.2134 E_impro = 0.0000 E_vdwl = 744.2467
	-E_coul = 14683.0458 E_long = -19483.3303 Press = -511.3371
	-Volume = 10854.5242
	+ 2 1.09001 1.2166e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.93435e-06
	+ 6 109.47 0.000960865
	+---------------- Step 1130000 ----- CPU = 3721.5699 (sec) ----------------
	+TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462
	+PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532
	+E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836
	+E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592
	+Volume = 10990.4343
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 1.08996 2.27361e-06
	- 4 0.944962 0
	- 5 0.999962 9.53856e-06
	- 6 109.47 0.00106022
	----------------- Step 1135000 ----- CPU = 3190.9920 (sec) ----------------
	-TotEng = -3370.0113 KinEng = 657.9632 Temp = 303.7610
	-PotEng = -4027.9745 E_bond = 0.7873 E_angle = 3.0525
	-E_dihed = 0.5393 E_impro = 0.0000 E_vdwl = 784.6685
	-E_coul = 14665.5753 E_long = -19482.5974 Press = 462.5546
	-Volume = 10839.1772
	+ 2 1.0899 1.55534e-06
	+ 4 0.944911 0
	+ 5 0.999907 7.4891e-06
	+ 6 109.47 0.000965492
	+---------------- Step 1135000 ----- CPU = 3736.5349 (sec) ----------------
	+TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951
	+PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618
	+E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355
	+E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912
	+Volume = 11188.5728
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 1.09011 1.58531e-06
	- 4 0.945092 0
	- 5 1.0001 6.66868e-06
	- 6 109.47 0.000456781
	----------------- Step 1140000 ----- CPU = 3205.3593 (sec) ----------------
	-TotEng = -3395.7668 KinEng = 664.3538 Temp = 306.7114
	-PotEng = -4060.1206 E_bond = 0.4287 E_angle = 3.5877
	-E_dihed = 1.4168 E_impro = 0.0000 E_vdwl = 775.3132
	-E_coul = 14644.2736 E_long = -19485.1407 Press = -19.1086
	-Volume = 11009.0261
	+ 2 1.09001 7.89211e-07
	+ 4 0.94501 0
	+ 5 1.00001 7.87719e-06
	+ 6 109.47 0.000709081
	+---------------- Step 1140000 ----- CPU = 3751.5334 (sec) ----------------
	+TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349
	+PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383
	+E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191
	+E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310
	+Volume = 11335.3883
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 1.09003 6.34017e-07
	- 4 0.94503 0
	- 5 1.00003 8.31602e-06
	- 6 109.47 0.000608362
	----------------- Step 1145000 ----- CPU = 3219.5031 (sec) ----------------
	-TotEng = -3336.6373 KinEng = 678.2292 Temp = 313.1172
	-PotEng = -4014.8664 E_bond = 0.5956 E_angle = 3.8425
	-E_dihed = 1.1717 E_impro = 0.0000 E_vdwl = 743.8740
	-E_coul = 14722.0353 E_long = -19486.3856 Press = -266.2555
	-Volume = 10890.7413
	+ 2 1.09001 2.31218e-06
	+ 4 0.945011 0
	+ 5 1.00001 9.91219e-06
	+ 6 109.47 0.000744213
	+---------------- Step 1145000 ----- CPU = 3766.5593 (sec) ----------------
	+TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484
	+PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773
	+E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010
	+E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880
	+Volume = 11145.8573
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 1.08995 3.7456e-07
	- 4 0.944957 0
	- 5 0.999956 4.05513e-06
	- 6 109.47 0.000382175
	----------------- Step 1150000 ----- CPU = 3233.1528 (sec) ----------------
	-TotEng = -3436.7698 KinEng = 659.9675 Temp = 304.6864
	-PotEng = -4096.7373 E_bond = 0.3086 E_angle = 5.1712
	-E_dihed = 0.4257 E_impro = 0.0000 E_vdwl = 795.2957
	-E_coul = 14586.6826 E_long = -19484.6211 Press = 398.7695
	-Volume = 10770.7148
	+ 2 1.09012 5.95695e-07
	+ 4 0.945106 0
	+ 5 1.00011 4.59104e-06
	+ 6 109.47 0.000453891
	+---------------- Step 1150000 ----- CPU = 3781.7321 (sec) ----------------
	+TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989
	+PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090
	+E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433
	+E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855
	+Volume = 10862.5251
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 1.08989 2.995e-06
	- 4 0.944903 0
	- 5 0.999898 8.45241e-06
	- 6 109.47 0.00068161
	----------------- Step 1155000 ----- CPU = 3248.4022 (sec) ----------------
	-TotEng = -3424.8665 KinEng = 654.7558 Temp = 302.2803
	-PotEng = -4079.6223 E_bond = 1.7940 E_angle = 3.9506
	-E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 796.6497
	-E_coul = 14602.3025 E_long = -19484.6326 Press = 616.0423
	-Volume = 10662.8876
	+ 2 1.09006 1.99516e-06
	+ 4 0.945054 0
	+ 5 1.00006 6.82667e-06
	+ 6 109.47 0.000631343
	+---------------- Step 1155000 ----- CPU = 3798.3747 (sec) ----------------
	+TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063
	+PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560
	+E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467
	+E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709
	+Volume = 10886.4316
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 1.09003 8.57606e-07
	- 4 0.945023 1.44329e-15
	- 5 1.00003 6.71143e-06
	- 6 109.47 0.000469524
	----------------- Step 1160000 ----- CPU = 3262.6226 (sec) ----------------
	-TotEng = -3325.0801 KinEng = 677.0555 Temp = 312.5753
	-PotEng = -4002.1356 E_bond = 0.1179 E_angle = 5.7622
	-E_dihed = 1.3309 E_impro = 0.0000 E_vdwl = 752.6934
	-E_coul = 14724.4052 E_long = -19486.4452 Press = -3.9011
	-Volume = 10862.7704
	+ 2 1.08997 2.27911e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.19428e-06
	+ 6 109.47 0.000375749
	+---------------- Step 1160000 ----- CPU = 3814.7923 (sec) ----------------
	+TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583
	+PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608
	+E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830
	+E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963
	+Volume = 11127.0798
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 1.08998 6.13133e-06
	- 4 0.944983 0
	- 5 0.999981 1.21124e-05
	- 6 109.47 0.00120706
	----------------- Step 1165000 ----- CPU = 3276.6467 (sec) ----------------
	-TotEng = -3387.3103 KinEng = 622.8654 Temp = 287.5575
	-PotEng = -4010.1756 E_bond = 0.0300 E_angle = 3.3176
	-E_dihed = 0.0513 E_impro = 0.0000 E_vdwl = 713.4579
	-E_coul = 14755.2273 E_long = -19482.2598 Press = -808.1898
	-Volume = 10810.3026
	+ 2 1.09013 3.88519e-06
	+ 4 0.945114 0
	+ 5 1.00012 1.0571e-05
	+ 6 109.47 0.00103742
	+---------------- Step 1165000 ----- CPU = 3831.6316 (sec) ----------------
	+TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978
	+PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694
	+E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191
	+E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670
	+Volume = 10945.6937
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 1.09017 1.08623e-06
	- 4 0.945152 0
	- 5 1.00016 5.88559e-06
	- 6 109.47 0.000544935
	----------------- Step 1170000 ----- CPU = 3291.5117 (sec) ----------------
	-TotEng = -3384.5991 KinEng = 631.0584 Temp = 291.3399
	-PotEng = -4015.6575 E_bond = 0.4636 E_angle = 3.3264
	-E_dihed = 0.8707 E_impro = 0.0000 E_vdwl = 768.0526
	-E_coul = 14693.6367 E_long = -19482.0075 Press = 427.8187
	-Volume = 10708.2128
	+ 2 1.09005 3.8644e-07
	+ 4 0.945042 0
	+ 5 1.00004 4.62041e-06
	+ 6 109.47 0.000431258
	+---------------- Step 1170000 ----- CPU = 3848.9152 (sec) ----------------
	+TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307
	+PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447
	+E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338
	+E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579
	+Volume = 10832.0432
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 1.08986 2.0108e-06
	- 4 0.944881 0
	- 5 0.999875 6.52128e-06
	- 6 109.47 0.000678354
	----------------- Step 1175000 ----- CPU = 3306.1672 (sec) ----------------
	-TotEng = -3349.7550 KinEng = 664.5013 Temp = 306.7795
	-PotEng = -4014.2563 E_bond = 0.7362 E_angle = 3.7815
	-E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 806.3387
	-E_coul = 14657.3737 E_long = -19482.9613 Press = 817.2756
	-Volume = 11030.9180
	+ 2 1.08993 6.85517e-08
	+ 4 0.944937 0
	+ 5 0.999935 4.32741e-06
	+ 6 109.47 0.000393249
	+---------------- Step 1175000 ----- CPU = 3866.1186 (sec) ----------------
	+TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415
	+PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820
	+E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728
	+E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822
	+Volume = 11129.9930
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 1.09004 1.63159e-06
	- 4 0.945032 0
	- 5 1.00003 1.30342e-05
	- 6 109.47 0.00105798
	----------------- Step 1180000 ----- CPU = 3320.9488 (sec) ----------------
	-TotEng = -3415.7654 KinEng = 621.2566 Temp = 286.8147
	-PotEng = -4037.0220 E_bond = 0.2918 E_angle = 4.7216
	-E_dihed = 0.1656 E_impro = 0.0000 E_vdwl = 728.8917
	-E_coul = 14714.6319 E_long = -19485.7245 Press = -1040.4877
	-Volume = 10990.4991
	+ 2 1.09007 3.85074e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.18303e-06
	+ 6 109.47 0.000905731
	+---------------- Step 1180000 ----- CPU = 3883.2106 (sec) ----------------
	+TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779
	+PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014
	+E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778
	+E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528
	+Volume = 11152.3109
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 1.08989 5.63104e-07
	- 4 0.944903 0
	- 5 0.999898 4.61063e-06
	- 6 109.47 0.000505631
	----------------- Step 1185000 ----- CPU = 3334.6293 (sec) ----------------
	-TotEng = -3372.7544 KinEng = 618.1922 Temp = 285.4000
	-PotEng = -3990.9466 E_bond = 0.0693 E_angle = 4.3494
	-E_dihed = 0.0397 E_impro = 0.0000 E_vdwl = 771.0354
	-E_coul = 14717.8529 E_long = -19484.2934 Press = 134.2423
	-Volume = 11121.4107
	+ 2 1.08975 3.05759e-07
	+ 4 0.944783 0
	+ 5 0.999771 5.22351e-06
	+ 6 109.47 0.000449342
	+---------------- Step 1185000 ----- CPU = 3900.1763 (sec) ----------------
	+TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797
	+PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963
	+E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463
	+E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623
	+Volume = 10842.4295
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 1.08994 1.86415e-06
	- 4 0.944953 0
	- 5 0.999951 6.43181e-06
	- 6 109.47 0.000675661
	----------------- Step 1190000 ----- CPU = 3349.1363 (sec) ----------------
	-TotEng = -3384.0263 KinEng = 641.5852 Temp = 296.1998
	-PotEng = -4025.6115 E_bond = 0.1266 E_angle = 4.2044
	-E_dihed = 1.6626 E_impro = 0.0000 E_vdwl = 727.1238
	-E_coul = 14724.7295 E_long = -19483.4584 Press = -954.0494
	-Volume = 11140.0134
	+ 2 1.08996 1.35018e-07
	+ 4 0.944969 0
	+ 5 0.999968 3.88259e-06
	+ 6 109.47 0.00035344
	+---------------- Step 1190000 ----- CPU = 3917.0298 (sec) ----------------
	+TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206
	+PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150
	+E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235
	+E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688
	+Volume = 10830.6377
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 1.08997 4.12386e-07
	- 4 0.944975 0
	- 5 0.999974 4.33076e-06
	- 6 109.47 0.000372132
	----------------- Step 1195000 ----- CPU = 3363.2861 (sec) ----------------
	-TotEng = -3416.8741 KinEng = 633.5142 Temp = 292.4737
	-PotEng = -4050.3883 E_bond = 0.2834 E_angle = 5.5735
	-E_dihed = 0.5453 E_impro = 0.0000 E_vdwl = 737.8632
	-E_coul = 14689.8411 E_long = -19484.4948 Press = -809.3936
	-Volume = 11086.9711
	+ 2 1.09006 1.2336e-06
	+ 4 0.945054 0
	+ 5 1.00006 5.83057e-06
	+ 6 109.47 0.000598144
	+---------------- Step 1195000 ----- CPU = 3934.1968 (sec) ----------------
	+TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240
	+PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464
	+E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429
	+E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059
	+Volume = 10955.5015
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 1.08994 2.28772e-06
	- 4 0.944948 0
	- 5 0.999946 6.10526e-06
	- 6 109.47 0.000547673
	----------------- Step 1200000 ----- CPU = 3377.3974 (sec) ----------------
	-TotEng = -3459.0139 KinEng = 602.9378 Temp = 278.3575
	-PotEng = -4061.9517 E_bond = 0.9485 E_angle = 6.8763
	-E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 820.9619
	-E_coul = 14593.8003 E_long = -19485.0534 Press = 864.5847
	-Volume = 10900.0825
	+ 2 1.09005 1.55661e-06
	+ 4 0.945047 0
	+ 5 1.00005 7.80357e-06
	+ 6 109.47 0.000830719
	+---------------- Step 1200000 ----- CPU = 3951.1456 (sec) ----------------
	+TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954
	+PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294
	+E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827
	+E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172
	+Volume = 11011.1431
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 1.08999 2.33321e-06
	- 4 0.944991 0
	- 5 0.999991 9.38567e-06
	- 6 109.47 0.000809347
	----------------- Step 1205000 ----- CPU = 3391.6657 (sec) ----------------
	-TotEng = -3400.0194 KinEng = 665.5539 Temp = 307.2654
	-PotEng = -4065.5734 E_bond = 0.7435 E_angle = 4.6429
	-E_dihed = 0.3847 E_impro = 0.0000 E_vdwl = 810.8070
	-E_coul = 14601.7037 E_long = -19483.8552 Press = 294.2747
	-Volume = 11020.2044
	+ 2 1.08991 1.90617e-06
	+ 4 0.944921 0
	+ 5 0.999916 7.52115e-06
	+ 6 109.47 0.00054864
	+---------------- Step 1205000 ----- CPU = 3968.0103 (sec) ----------------
	+TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650
	+PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389
	+E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641
	+E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779
	+Volume = 10821.1486
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 1.08984 2.49112e-07
	- 4 0.944864 0
	- 5 0.999857 4.03051e-06
	- 6 109.47 0.000368455
	----------------- Step 1210000 ----- CPU = 3406.0697 (sec) ----------------
	-TotEng = -3369.1878 KinEng = 658.3998 Temp = 303.9626
	-PotEng = -4027.5875 E_bond = 0.5997 E_angle = 4.1108
	-E_dihed = 0.8566 E_impro = 0.0000 E_vdwl = 746.6511
	-E_coul = 14705.1574 E_long = -19484.9631 Press = 3.0364
	-Volume = 10759.8772
	+ 2 1.08992 3.90509e-06
	+ 4 0.944933 0
	+ 5 0.999931 1.41585e-05
	+ 6 109.47 0.00114954
	+---------------- Step 1210000 ----- CPU = 3984.8189 (sec) ----------------
	+TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037
	+PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881
	+E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782
	+E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450
	+Volume = 10872.0865
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 1.09007 6.52817e-06
	- 4 0.945063 0
	- 5 1.00007 1.44846e-05
	- 6 109.47 0.0012072
	----------------- Step 1215000 ----- CPU = 3420.2833 (sec) ----------------
	-TotEng = -3367.1459 KinEng = 651.4398 Temp = 300.7494
	-PotEng = -4018.5857 E_bond = 0.5721 E_angle = 2.4218
	-E_dihed = 0.0764 E_impro = 0.0000 E_vdwl = 787.4722
	-E_coul = 14674.3729 E_long = -19483.5010 Press = 507.3826
	-Volume = 10947.8309
	+ 2 1.0901 9.34809e-07
	+ 4 0.945083 0
	+ 5 1.00009 8.55721e-06
	+ 6 109.47 0.000978487
	+---------------- Step 1215000 ----- CPU = 4001.8438 (sec) ----------------
	+TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109
	+PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574
	+E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580
	+E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550
	+Volume = 11187.1426
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 1.08998 1.49776e-06
	- 4 0.94498 0
	- 5 0.999979 5.49943e-06
	- 6 109.47 0.000760259
	----------------- Step 1220000 ----- CPU = 3434.2452 (sec) ----------------
	-TotEng = -3418.3026 KinEng = 624.2599 Temp = 288.2013
	-PotEng = -4042.5625 E_bond = 1.4774 E_angle = 3.0221
	-E_dihed = 1.1447 E_impro = 0.0000 E_vdwl = 753.9775
	-E_coul = 14682.6300 E_long = -19484.8142 Press = -497.9788
	-Volume = 10888.7539
	+ 2 1.08998 2.22955e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.06522e-06
	+ 6 109.47 0.000394718
	+---------------- Step 1220000 ----- CPU = 4018.4547 (sec) ----------------
	+TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832
	+PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920
	+E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700
	+E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309
	+Volume = 11146.2365
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 1.08999 1.1857e-06
	- 4 0.944988 0
	- 5 0.999988 6.22843e-06
	- 6 109.47 0.00051078
	----------------- Step 1225000 ----- CPU = 3448.2264 (sec) ----------------
	-TotEng = -3359.1407 KinEng = 669.3212 Temp = 309.0047
	-PotEng = -4028.4619 E_bond = 0.0007 E_angle = 3.6964
	-E_dihed = 1.0300 E_impro = 0.0000 E_vdwl = 725.3833
	-E_coul = 14727.2309 E_long = -19485.8031 Press = -920.5369
	-Volume = 11008.5673
	+ 2 1.08992 2.28149e-06
	+ 4 0.944936 0
	+ 5 0.999931 8.10461e-06
	+ 6 109.47 0.000861011
	+---------------- Step 1225000 ----- CPU = 4035.0031 (sec) ----------------
	+TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766
	+PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250
	+E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361
	+E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902
	+Volume = 11310.5194
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 1.08988 1.33088e-06
	- 4 0.9449 0
	- 5 0.999895 4.29445e-06
	- 6 109.47 0.000432783
	----------------- Step 1230000 ----- CPU = 3461.6178 (sec) ----------------
	-TotEng = -3356.3148 KinEng = 658.7539 Temp = 304.1261
	-PotEng = -4015.0687 E_bond = 0.6759 E_angle = 3.4162
	-E_dihed = 0.4751 E_impro = 0.0000 E_vdwl = 811.6865
	-E_coul = 14654.7907 E_long = -19486.1131 Press = 1133.5164
	-Volume = 10817.3460
	+ 2 1.09012 9.77114e-07
	+ 4 0.945101 0
	+ 5 1.00011 5.4716e-06
	+ 6 109.47 0.000506292
	+---------------- Step 1230000 ----- CPU = 4051.8430 (sec) ----------------
	+TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436
	+PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398
	+E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477
	+E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856
	+Volume = 10904.4334
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 1.09008 1.73146e-06
	- 4 0.945069 0
	- 5 1.00007 6.4444e-06
	- 6 109.47 0.000521998
	----------------- Step 1235000 ----- CPU = 3475.3876 (sec) ----------------
	-TotEng = -3360.5915 KinEng = 681.7122 Temp = 314.7252
	-PotEng = -4042.3037 E_bond = 0.5972 E_angle = 2.5429
	-E_dihed = 0.3537 E_impro = 0.0000 E_vdwl = 763.6519
	-E_coul = 14674.5248 E_long = -19483.9743 Press = 17.5160
	-Volume = 10772.4900
	+ 2 1.08987 4.4363e-08
	+ 4 0.944889 1.33227e-15
	+ 5 0.999883 3.51542e-06
	+ 6 109.47 0.00034192
	+---------------- Step 1235000 ----- CPU = 4068.9623 (sec) ----------------
	+TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394
	+PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592
	+E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166
	+E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209
	+Volume = 11056.4205
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 1.08995 2.28037e-07
	- 4 0.944958 0
	- 5 0.999956 4.03188e-06
	- 6 109.47 0.000381019
	----------------- Step 1240000 ----- CPU = 3489.8243 (sec) ----------------
	-TotEng = -3410.0997 KinEng = 651.7079 Temp = 300.8731
	-PotEng = -4061.8076 E_bond = 0.2390 E_angle = 3.8541
	-E_dihed = 0.1435 E_impro = 0.0000 E_vdwl = 776.6310
	-E_coul = 14641.0013 E_long = -19483.6765 Press = -109.2325
	-Volume = 11076.7335
	+ 2 1.09004 1.62134e-06
	+ 4 0.945038 0
	+ 5 1.00004 7.50698e-06
	+ 6 109.47 0.00065819
	+---------------- Step 1240000 ----- CPU = 4086.3091 (sec) ----------------
	+TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762
	+PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767
	+E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402
	+E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618
	+Volume = 11076.6397
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 1.08996 1.86469e-06
	- 4 0.944966 0
	- 5 0.999963 1.14154e-05
	- 6 109.47 0.0012533
	----------------- Step 1245000 ----- CPU = 3504.3879 (sec) ----------------
	-TotEng = -3440.9544 KinEng = 645.2929 Temp = 297.9116
	-PotEng = -4086.2473 E_bond = 0.4297 E_angle = 2.1914
	-E_dihed = 0.8746 E_impro = 0.0000 E_vdwl = 792.8913
	-E_coul = 14600.5316 E_long = -19483.1659 Press = 179.5310
	-Volume = 10839.4732
	+ 2 1.0901 1.18988e-06
	+ 4 0.945088 0
	+ 5 1.00009 7.06542e-06
	+ 6 109.47 0.000578272
	+---------------- Step 1245000 ----- CPU = 4103.4942 (sec) ----------------
	+TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804
	+PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226
	+E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504
	+E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784
	+Volume = 11029.1468
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 1.09019 2.26533e-06
	- 4 0.945165 0
	- 5 1.00018 7.16668e-06
	- 6 109.47 0.000606744
	----------------- Step 1250000 ----- CPU = 3518.2377 (sec) ----------------
	-TotEng = -3342.6522 KinEng = 654.3955 Temp = 302.1140
	-PotEng = -3997.0478 E_bond = 2.3678 E_angle = 1.8833
	-E_dihed = 1.1971 E_impro = 0.0000 E_vdwl = 750.8167
	-E_coul = 14730.5109 E_long = -19483.8235 Press = -257.9407
	-Volume = 11012.3435
	+ 2 1.09001 4.08812e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.83964e-06
	+ 6 109.47 0.000627478
	+---------------- Step 1250000 ----- CPU = 4121.2543 (sec) ----------------
	+TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005
	+PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873
	+E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644
	+E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226
	+Volume = 10954.1448
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 1.09002 1.76194e-06
	- 4 0.945017 0
	- 5 1.00002 7.23204e-06
	- 6 109.47 0.000846045
	----------------- Step 1255000 ----- CPU = 3531.3552 (sec) ----------------
	-TotEng = -3297.1132 KinEng = 705.2298 Temp = 325.5825
	-PotEng = -4002.3429 E_bond = 3.4332 E_angle = 4.3449
	-E_dihed = 1.5606 E_impro = 0.0000 E_vdwl = 714.2620
	-E_coul = 14760.1260 E_long = -19486.0697 Press = -348.2185
	-Volume = 10777.5722
	+ 2 1.08996 3.18455e-06
	+ 4 0.944961 0
	+ 5 0.99996 7.76084e-06
	+ 6 109.47 0.000573823
	+---------------- Step 1255000 ----- CPU = 4136.8277 (sec) ----------------
	+TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728
	+PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537
	+E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348
	+E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927
	+Volume = 10846.0186
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 1.09002 2.73831e-06
	- 4 0.945014 0
	- 5 1.00002 8.86199e-06
	- 6 109.47 0.000804115
	----------------- Step 1260000 ----- CPU = 3544.6672 (sec) ----------------
	-TotEng = -3330.2517 KinEng = 655.7992 Temp = 302.7620
	-PotEng = -3986.0509 E_bond = 0.1917 E_angle = 4.7298
	-E_dihed = 0.9435 E_impro = 0.0000 E_vdwl = 714.2767
	-E_coul = 14780.2424 E_long = -19486.4349 Press = -737.1539
	-Volume = 11098.4519
	+ 2 1.0901 1.7297e-07
	+ 4 0.945084 0
	+ 5 1.00009 4.39922e-06
	+ 6 109.47 0.000440403
	+---------------- Step 1260000 ----- CPU = 4152.3218 (sec) ----------------
	+TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716
	+PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157
	+E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267
	+E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912
	+Volume = 11025.0905
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 1.08992 3.95273e-07
	- 4 0.944928 0
	- 5 0.999925 6.50921e-06
	- 6 109.47 0.000457081
	----------------- Step 1265000 ----- CPU = 3557.6944 (sec) ----------------
	-TotEng = -3323.7434 KinEng = 662.3372 Temp = 305.7804
	-PotEng = -3986.0806 E_bond = 0.7911 E_angle = 2.6107
	-E_dihed = 0.8137 E_impro = 0.0000 E_vdwl = 766.8029
	-E_coul = 14726.7452 E_long = -19483.8443 Press = 617.0778
	-Volume = 10816.5063
	+ 2 1.08988 4.30788e-07
	+ 4 0.944894 0
	+ 5 0.999889 4.31999e-06
	+ 6 109.47 0.000522542
	+---------------- Step 1265000 ----- CPU = 4168.0846 (sec) ----------------
	+TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755
	+PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604
	+E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548
	+E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163
	+Volume = 11191.9174
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 1.08998 4.38493e-07
	- 4 0.944986 0
	- 5 0.999986 5.18717e-06
	- 6 109.47 0.000557517
	----------------- Step 1270000 ----- CPU = 3570.6720 (sec) ----------------
	-TotEng = -3384.4993 KinEng = 661.6533 Temp = 305.4646
	-PotEng = -4046.1526 E_bond = 0.8020 E_angle = 2.3744
	-E_dihed = 0.8612 E_impro = 0.0000 E_vdwl = 736.0219
	-E_coul = 14698.1701 E_long = -19484.3823 Press = -756.2956
	-Volume = 11133.3266
	+ 2 1.09008 1.05021e-06
	+ 4 0.945072 0
	+ 5 1.00008 4.92497e-06
	+ 6 109.47 0.000512309
	+---------------- Step 1270000 ----- CPU = 4183.7462 (sec) ----------------
	+TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066
	+PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413
	+E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396
	+E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219
	+Volume = 10817.6026
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 1.09012 2.28063e-06
	- 4 0.945102 0
	- 5 1.00011 5.75214e-06
	- 6 109.47 0.000595938
	----------------- Step 1275000 ----- CPU = 3584.7494 (sec) ----------------
	-TotEng = -3353.8528 KinEng = 644.8166 Temp = 297.6917
	-PotEng = -3998.6694 E_bond = 0.3992 E_angle = 4.2006
	-E_dihed = 0.2718 E_impro = 0.0000 E_vdwl = 760.1387
	-E_coul = 14719.2143 E_long = -19482.8939 Press = -709.9298
	-Volume = 11357.5405
	+ 2 1.0901 4.18774e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.20178e-06
	+ 6 109.47 0.000405846
	+---------------- Step 1275000 ----- CPU = 4199.0309 (sec) ----------------
	+TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267
	+PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198
	+E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452
	+E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402
	+Volume = 10970.1084
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 1.08992 1.33871e-06
	- 4 0.944932 0
	- 5 0.999929 4.08399e-06
	- 6 109.47 0.000407493
	----------------- Step 1280000 ----- CPU = 3599.6040 (sec) ----------------
	-TotEng = -3363.5787 KinEng = 687.5505 Temp = 317.4206
	-PotEng = -4051.1292 E_bond = 0.6122 E_angle = 2.4063
	-E_dihed = 0.1494 E_impro = 0.0000 E_vdwl = 803.1325
	-E_coul = 14627.8670 E_long = -19485.2967 Press = 58.2170
	-Volume = 11227.1748
	+ 2 1.09002 1.92913e-07
	+ 4 0.945013 0
	+ 5 1.00001 6.00802e-06
	+ 6 109.47 0.000487247
	+---------------- Step 1280000 ----- CPU = 4216.0014 (sec) ----------------
	+TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898
	+PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030
	+E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800
	+E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798
	+Volume = 11071.8725
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 1.08995 1.74021e-06
	- 4 0.944955 0
	- 5 0.999951 6.23507e-06
	- 6 109.47 0.00066771
	----------------- Step 1285000 ----- CPU = 3614.0255 (sec) ----------------
	-TotEng = -3402.3079 KinEng = 640.7534 Temp = 295.8158
	-PotEng = -4043.0613 E_bond = 0.4023 E_angle = 3.3215
	-E_dihed = 0.7482 E_impro = 0.0000 E_vdwl = 826.0677
	-E_coul = 14609.4043 E_long = -19483.0053 Press = 823.5165
	-Volume = 11058.8478
	+ 2 1.08999 8.68274e-07
	+ 4 0.94499 0
	+ 5 0.99999 6.60066e-06
	+ 6 109.47 0.000492576
	+---------------- Step 1285000 ----- CPU = 4232.7235 (sec) ----------------
	+TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316
	+PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061
	+E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010
	+E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027
	+Volume = 10898.9260
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 1.09007 8.73431e-07
	- 4 0.94506 0
	- 5 1.00006 4.26259e-06
	- 6 109.47 0.000366682
	----------------- Step 1290000 ----- CPU = 3628.2787 (sec) ----------------
	-TotEng = -3327.7787 KinEng = 691.9581 Temp = 319.4554
	-PotEng = -4019.7368 E_bond = 0.8238 E_angle = 4.5762
	-E_dihed = 0.9910 E_impro = 0.0000 E_vdwl = 775.5572
	-E_coul = 14684.5132 E_long = -19486.1982 Press = 249.9295
	-Volume = 10993.0534
	+ 2 1.09008 1.29895e-06
	+ 4 0.945066 0
	+ 5 1.00007 9.17541e-06
	+ 6 109.47 0.000679462
	+---------------- Step 1290000 ----- CPU = 4249.8319 (sec) ----------------
	+TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506
	+PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594
	+E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515
	+E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775
	+Volume = 11030.3710
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 1.09008 1.13278e-06
	- 4 0.945068 0
	- 5 1.00007 3.4882e-06
	- 6 109.47 0.000363317
	----------------- Step 1295000 ----- CPU = 3642.9770 (sec) ----------------
	-TotEng = -3406.0175 KinEng = 625.6104 Temp = 288.8247
	-PotEng = -4031.6279 E_bond = 1.1254 E_angle = 3.1730
	-E_dihed = 1.8031 E_impro = 0.0000 E_vdwl = 761.0633
	-E_coul = 14687.3626 E_long = -19486.1555 Press = -233.0086
	-Volume = 10976.7189
	+ 2 1.0899 2.19594e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.34776e-06
	+ 6 109.47 0.00057944
	+---------------- Step 1295000 ----- CPU = 4267.6532 (sec) ----------------
	+TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809
	+PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228
	+E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726
	+E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524
	+Volume = 11161.5110
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 1.08986 1.71287e-06
	- 4 0.94488 0
	- 5 0.999874 7.07523e-06
	- 6 109.47 0.000610976
	----------------- Step 1300000 ----- CPU = 3657.8632 (sec) ----------------
	-TotEng = -3341.7234 KinEng = 660.3693 Temp = 304.8719
	-PotEng = -4002.0928 E_bond = 0.6430 E_angle = 3.0133
	-E_dihed = 0.1064 E_impro = 0.0000 E_vdwl = 765.0376
	-E_coul = 14715.5356 E_long = -19486.4286 Press = 515.8227
	-Volume = 10787.0399
	+ 2 1.08987 2.92274e-08
	+ 4 0.944886 0
	+ 5 0.999881 3.59305e-06
	+ 6 109.47 0.000388752
	+---------------- Step 1300000 ----- CPU = 4284.6350 (sec) ----------------
	+TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537
	+PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747
	+E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228
	+E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392
	+Volume = 11105.7317
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 1.08993 1.7646e-07
	- 4 0.944942 0
	- 5 0.999939 3.9577e-06
	- 6 109.47 0.000388271
	----------------- Step 1305000 ----- CPU = 3672.6019 (sec) ----------------
	-TotEng = -3358.3054 KinEng = 638.3261 Temp = 294.6952
	-PotEng = -3996.6315 E_bond = 0.7841 E_angle = 5.2268
	-E_dihed = 2.8158 E_impro = 0.0000 E_vdwl = 766.0040
	-E_coul = 14712.5172 E_long = -19483.9794 Press = 428.1862
	-Volume = 10925.8622
	+ 2 1.09004 1.44458e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.11316e-06
	+ 6 109.47 0.000956039
	+---------------- Step 1305000 ----- CPU = 4301.3976 (sec) ----------------
	+TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519
	+PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638
	+E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973
	+E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179
	+Volume = 10840.2249
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 1.08999 1.90371e-06
	- 4 0.944995 1.66533e-15
	- 5 0.999996 6.00278e-06
	- 6 109.47 0.000554039
	----------------- Step 1310000 ----- CPU = 3687.5267 (sec) ----------------
	-TotEng = -3353.9001 KinEng = 654.0759 Temp = 301.9664
	-PotEng = -4007.9760 E_bond = 2.0117 E_angle = 2.6402
	-E_dihed = 0.6346 E_impro = 0.0000 E_vdwl = 750.5438
	-E_coul = 14721.2430 E_long = -19485.0492 Press = 150.4498
	-Volume = 10833.3547
	+ 2 1.09 7.58293e-07
	+ 4 0.945002 0
	+ 5 1 6.791e-06
	+ 6 109.47 0.000593519
	+---------------- Step 1310000 ----- CPU = 4318.2439 (sec) ----------------
	+TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444
	+PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818
	+E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032
	+E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313
	+Volume = 10805.3630
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 1.09009 6.41769e-06
	- 4 0.945073 0
	- 5 1.00008 1.93633e-05
	- 6 109.47 0.00106993
	----------------- Step 1315000 ----- CPU = 3702.0050 (sec) ----------------
	-TotEng = -3374.0383 KinEng = 660.8522 Temp = 305.0948
	-PotEng = -4034.8905 E_bond = 0.1881 E_angle = 4.4585
	-E_dihed = 1.0875 E_impro = 0.0000 E_vdwl = 750.3689
	-E_coul = 14692.7112 E_long = -19483.7048 Press = -674.1356
	-Volume = 11062.9524
	+ 2 1.09016 8.899e-08
	+ 4 0.945135 0
	+ 5 1.00014 4.84576e-06
	+ 6 109.47 0.000392312
	+---------------- Step 1315000 ----- CPU = 4335.4389 (sec) ----------------
	+TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343
	+PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950
	+E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210
	+E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210
	+Volume = 10894.5020
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 1.08987 1.499e-06
	- 4 0.944886 0
	- 5 0.99988 5.50726e-06
	- 6 109.47 0.000494874
	----------------- Step 1320000 ----- CPU = 3715.7703 (sec) ----------------
	-TotEng = -3427.6130 KinEng = 672.2488 Temp = 310.3563
	-PotEng = -4099.8618 E_bond = 0.6985 E_angle = 4.9740
	-E_dihed = 2.3426 E_impro = 0.0000 E_vdwl = 814.4547
	-E_coul = 14563.5085 E_long = -19485.8401 Press = 1026.3708
	-Volume = 10706.2739
	+ 2 1.09 1.97156e-07
	+ 4 0.945004 0
	+ 5 1.00001 4.33459e-06
	+ 6 109.47 0.00035969
	+---------------- Step 1320000 ----- CPU = 4352.2988 (sec) ----------------
	+TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218
	+PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510
	+E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255
	+Volume = 10956.6996
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 1.08994 6.1306e-07
	- 4 0.944951 0
	- 5 0.999949 6.53053e-06
	- 6 109.47 0.000482855
	----------------- Step 1325000 ----- CPU = 3730.3195 (sec) ----------------
	-TotEng = -3403.6990 KinEng = 657.6373 Temp = 303.6106
	-PotEng = -4061.3363 E_bond = 0.9432 E_angle = 4.6475
	-E_dihed = 1.6738 E_impro = 0.0000 E_vdwl = 802.3902
	-E_coul = 14612.6256 E_long = -19483.6166 Press = 301.9424
	-Volume = 10954.4678
	+ 2 1.08992 3.81649e-07
	+ 4 0.944934 0
	+ 5 0.999931 3.95944e-06
	+ 6 109.47 0.000436194
	+---------------- Step 1325000 ----- CPU = 4369.3781 (sec) ----------------
	+TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998
	+PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542
	+E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754
	+E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952
	+Volume = 10828.6717
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 1.09008 1.02631e-07
	- 4 0.945066 0
	- 5 1.00007 3.75007e-06
	- 6 109.47 0.000382908
	----------------- Step 1330000 ----- CPU = 3744.8959 (sec) ----------------
	-TotEng = -3333.4300 KinEng = 664.6388 Temp = 306.8429
	-PotEng = -3998.0688 E_bond = 0.0287 E_angle = 6.1989
	-E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 776.0321
	-E_coul = 14704.0934 E_long = -19485.9340 Press = 125.5592
	-Volume = 11059.0987
	+ 2 1.08987 3.09042e-07
	+ 4 0.944888 0
	+ 5 0.999882 5.49447e-06
	+ 6 109.47 0.000438491
	+---------------- Step 1330000 ----- CPU = 4386.4793 (sec) ----------------
	+TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460
	+PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453
	+E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061
	+E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081
	+Volume = 11010.8100
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 1.09002 1.76173e-07
	- 4 0.945016 0
	- 5 1.00002 4.15251e-06
	- 6 109.47 0.0003781
	----------------- Step 1335000 ----- CPU = 3759.3896 (sec) ----------------
	-TotEng = -3409.3566 KinEng = 649.0663 Temp = 299.6536
	-PotEng = -4058.4228 E_bond = 3.5907 E_angle = 6.0971
	-E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 780.2265
	-E_coul = 14633.8831 E_long = -19483.0825 Press = 122.8521
	-Volume = 10803.7392
	+ 2 1.08997 4.35631e-07
	+ 4 0.944975 0
	+ 5 0.999975 8.87548e-06
	+ 6 109.47 0.000752162
	+---------------- Step 1335000 ----- CPU = 4403.3766 (sec) ----------------
	+TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919
	+PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358
	+E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754
	+E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986
	+Volume = 11107.9052
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 1.08985 1.40365e-06
	- 4 0.944873 0
	- 5 0.999867 7.0551e-06
	- 6 109.47 0.000553951
	----------------- Step 1340000 ----- CPU = 3773.8004 (sec) ----------------
	-TotEng = -3362.9822 KinEng = 669.7065 Temp = 309.1825
	-PotEng = -4032.6887 E_bond = 2.3306 E_angle = 4.6722
	-E_dihed = 0.9734 E_impro = 0.0000 E_vdwl = 766.2977
	-E_coul = 14674.2811 E_long = -19481.2437 Press = -259.0766
	-Volume = 10956.1205
	+ 2 1.09005 3.75217e-07
	+ 4 0.94504 0
	+ 5 1.00004 6.70945e-06
	+ 6 109.47 0.000497285
	+---------------- Step 1340000 ----- CPU = 4420.1732 (sec) ----------------
	+TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559
	+PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163
	+E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858
	+E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386
	+Volume = 11092.8430
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 1.08992 4.76889e-06
	- 4 0.94493 1.11022e-16
	- 5 0.999926 1.06042e-05
	- 6 109.47 0.000821983
	----------------- Step 1345000 ----- CPU = 3788.5726 (sec) ----------------
	-TotEng = -3395.9660 KinEng = 619.9882 Temp = 286.2292
	-PotEng = -4015.9542 E_bond = 0.1207 E_angle = 4.7446
	-E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 741.2220
	-E_coul = 14721.4267 E_long = -19483.7154 Press = -182.2590
	-Volume = 10773.9679
	+ 2 1.08994 2.14471e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.18852e-05
	+ 6 109.47 0.000903288
	+---------------- Step 1345000 ----- CPU = 4437.1878 (sec) ----------------
	+TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499
	+PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768
	+E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937
	+E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259
	+Volume = 10874.9385
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 1.09001 1.1677e-06
	- 4 0.945008 1.11022e-15
	- 5 1.00001 4.65527e-06
	- 6 109.47 0.00052736
	----------------- Step 1350000 ----- CPU = 3802.9617 (sec) ----------------
	-TotEng = -3385.7739 KinEng = 633.7439 Temp = 292.5798
	-PotEng = -4019.5178 E_bond = 0.1434 E_angle = 7.1695
	-E_dihed = 0.3543 E_impro = 0.0000 E_vdwl = 730.0278
	-E_coul = 14725.0709 E_long = -19482.2837 Press = -605.4550
	-Volume = 10921.0008
	+ 2 1.09006 2.14158e-07
	+ 4 0.945051 0
	+ 5 1.00006 5.47193e-06
	+ 6 109.47 0.00048341
	+---------------- Step 1350000 ----- CPU = 4454.3939 (sec) ----------------
	+TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994
	+PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621
	+E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475
	+E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391
	+Volume = 10986.8841
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 1.09005 1.17892e-06
	- 4 0.945044 2.77556e-15
	- 5 1.00005 6.67609e-06
	- 6 109.47 0.000558054
	----------------- Step 1355000 ----- CPU = 3817.2443 (sec) ----------------
	-TotEng = -3421.4230 KinEng = 629.5626 Temp = 290.6494
	-PotEng = -4050.9856 E_bond = 0.1448 E_angle = 3.0056
	-E_dihed = 2.7642 E_impro = 0.0000 E_vdwl = 725.2333
	-E_coul = 14704.4833 E_long = -19486.6168 Press = -1034.5995
	-Volume = 10920.0122
	+ 2 1.09004 5.07508e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.68179e-06
	+ 6 109.47 0.000505901
	+---------------- Step 1355000 ----- CPU = 4471.3279 (sec) ----------------
	+TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802
	+PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012
	+E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393
	+E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959
	+Volume = 10914.4476
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 1.09005 1.04976e-06
	- 4 0.945048 0
	- 5 1.00005 8.99357e-06
	- 6 109.47 0.000664058
	----------------- Step 1360000 ----- CPU = 3831.2575 (sec) ----------------
	-TotEng = -3422.8538 KinEng = 633.8589 Temp = 292.6328
	-PotEng = -4056.7127 E_bond = 0.5097 E_angle = 2.8877
	-E_dihed = 0.1409 E_impro = 0.0000 E_vdwl = 800.2572
	-E_coul = 14621.8685 E_long = -19482.3765 Press = 401.0779
	-Volume = 10810.6811
	+ 2 1.09005 3.72105e-07
	+ 4 0.945045 1.55431e-15
	+ 5 1.00005 4.30472e-06
	+ 6 109.47 0.000471234
	+---------------- Step 1360000 ----- CPU = 4488.5542 (sec) ----------------
	+TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866
	+PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394
	+E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828
	+E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010
	+Volume = 10840.4386
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 1.08989 3.40779e-06
	- 4 0.944908 0
	- 5 0.999903 6.97532e-06
	- 6 109.47 0.000663068
	----------------- Step 1365000 ----- CPU = 3845.5243 (sec) ----------------
	-TotEng = -3337.8834 KinEng = 697.9657 Temp = 322.2289
	-PotEng = -4035.8491 E_bond = 0.4260 E_angle = 2.1806
	-E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 757.5656
	-E_coul = 14687.7403 E_long = -19484.4113 Press = -299.0424
	-Volume = 10900.4395
	+ 2 1.08991 2.48592e-08
	+ 4 0.944923 0
	+ 5 0.999919 3.76875e-06
	+ 6 109.47 0.000368054
	+---------------- Step 1365000 ----- CPU = 4505.4586 (sec) ----------------
	+TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499
	+PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228
	+E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508
	+E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196
	+Volume = 11165.7429
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 1.09004 2.39076e-06
	- 4 0.945037 0
	- 5 1.00004 1.42795e-05
	- 6 109.47 0.000901124
	----------------- Step 1370000 ----- CPU = 3860.9502 (sec) ----------------
	-TotEng = -3344.6197 KinEng = 667.5354 Temp = 308.1802
	-PotEng = -4012.1551 E_bond = 0.2378 E_angle = 1.9462
	-E_dihed = 2.4182 E_impro = 0.0000 E_vdwl = 742.8694
	-E_coul = 14721.8550 E_long = -19481.4817 Press = -613.6710
	-Volume = 11081.7737
	+ 2 1.09001 3.39557e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.17028e-05
	+ 6 109.47 0.00117554
	+---------------- Step 1370000 ----- CPU = 4522.0011 (sec) ----------------
	+TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133
	+PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262
	+E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060
	+E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636
	+Volume = 10956.9468
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 1.08997 1.17779e-07
	- 4 0.944977 0
	- 5 0.999976 3.74392e-06
	- 6 109.47 0.000357899
	----------------- Step 1375000 ----- CPU = 3875.5816 (sec) ----------------
	-TotEng = -3326.8225 KinEng = 672.8762 Temp = 310.6459
	-PotEng = -3999.6987 E_bond = 0.1779 E_angle = 4.5584
	-E_dihed = 1.5886 E_impro = 0.0000 E_vdwl = 732.0364
	-E_coul = 14745.2494 E_long = -19483.3095 Press = -838.4216
	-Volume = 11255.3077
	+ 2 1.08991 3.25416e-06
	+ 4 0.94492 0
	+ 5 0.999916 1.20094e-05
	+ 6 109.47 0.00102788
	+---------------- Step 1375000 ----- CPU = 4539.2244 (sec) ----------------
	+TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217
	+PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267
	+E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241
	+E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961
	+Volume = 10749.7449
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 1.08994 1.33187e-07
	- 4 0.944947 0
	- 5 0.999945 3.51734e-06
	- 6 109.47 0.000345827
	----------------- Step 1380000 ----- CPU = 3888.7769 (sec) ----------------
	-TotEng = -3389.2772 KinEng = 644.5179 Temp = 297.5538
	-PotEng = -4033.7951 E_bond = 1.0306 E_angle = 3.8940
	-E_dihed = 1.3170 E_impro = 0.0000 E_vdwl = 812.6346
	-E_coul = 14631.6586 E_long = -19484.3300 Press = 1142.1462
	-Volume = 10868.9964
	+ 2 1.09 1.64445e-06
	+ 4 0.944998 0
	+ 5 0.999999 1.20416e-05
	+ 6 109.47 0.000889876
	+---------------- Step 1380000 ----- CPU = 4554.8411 (sec) ----------------
	+TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459
	+PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502
	+E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643
	+E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572
	+Volume = 10899.9656
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 1.09003 1.09619e-06
	- 4 0.945026 0
	- 5 1.00003 8.16918e-06
	- 6 109.47 0.000600036
	----------------- Step 1385000 ----- CPU = 3901.6311 (sec) ----------------
	-TotEng = -3368.3285 KinEng = 657.7559 Temp = 303.6654
	-PotEng = -4026.0845 E_bond = 0.0635 E_angle = 3.3524
	-E_dihed = 0.2268 E_impro = 0.0000 E_vdwl = 732.4619
	-E_coul = 14721.4743 E_long = -19483.6634 Press = -801.3744
	-Volume = 11061.6731
	+ 2 1.09005 3.27207e-07
	+ 4 0.945041 0
	+ 5 1.00004 3.92462e-06
	+ 6 109.47 0.000415633
	+---------------- Step 1385000 ----- CPU = 4570.2335 (sec) ----------------
	+TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052
	+PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316
	+E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295
	+E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906
	+Volume = 10962.7219
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 1.08995 6.16932e-08
	- 4 0.94496 0
	- 5 0.999959 3.49717e-06
	- 6 109.47 0.000359542
	----------------- Step 1390000 ----- CPU = 3915.0171 (sec) ----------------
	-TotEng = -3355.5881 KinEng = 649.7128 Temp = 299.9521
	-PotEng = -4005.3009 E_bond = 2.0064 E_angle = 2.1112
	-E_dihed = 0.3201 E_impro = 0.0000 E_vdwl = 779.2070
	-E_coul = 14696.7782 E_long = -19485.7239 Press = 537.4267
	-Volume = 11012.8823
	+ 2 1.08986 5.80596e-07
	+ 4 0.94488 0
	+ 5 0.999875 7.85413e-06
	+ 6 109.47 0.000730982
	+---------------- Step 1390000 ----- CPU = 4585.6471 (sec) ----------------
	+TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145
	+PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093
	+E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342
	+E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977
	+Volume = 10880.8133
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 1.09007 8.12579e-06
	- 4 0.945064 0
	- 5 1.00007 1.17777e-05
	- 6 109.47 0.00111526
	----------------- Step 1395000 ----- CPU = 3928.2508 (sec) ----------------
	-TotEng = -3359.7317 KinEng = 652.3709 Temp = 301.1792
	-PotEng = -4012.1026 E_bond = 1.3084 E_angle = 2.4483
	-E_dihed = 0.4372 E_impro = 0.0000 E_vdwl = 777.8360
	-E_coul = 14691.5463 E_long = -19485.6788 Press = 351.9169
	-Volume = 10865.2422
	+ 2 1.08996 2.7506e-06
	+ 4 0.944966 0
	+ 5 0.999965 8.41156e-06
	+ 6 109.47 0.00094845
	+---------------- Step 1395000 ----- CPU = 4601.1209 (sec) ----------------
	+TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305
	+PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340
	+E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868
	+E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155
	+Volume = 11013.1475
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 1.09003 1.19547e-07
	- 4 0.945026 0
	- 5 1.00003 5.79688e-06
	- 6 109.47 0.000544269
	----------------- Step 1400000 ----- CPU = 3941.2111 (sec) ----------------
	-TotEng = -3371.4685 KinEng = 638.1269 Temp = 294.6032
	-PotEng = -4009.5954 E_bond = 1.1045 E_angle = 1.7435
	-E_dihed = 1.6715 E_impro = 0.0000 E_vdwl = 690.1775
	-E_coul = 14779.2346 E_long = -19483.5270 Press = -1577.3281
	-Volume = 11001.6842
	+ 2 1.09001 5.2214e-06
	+ 4 0.945012 0
	+ 5 1.00001 1.04497e-05
	+ 6 109.47 0.00107383
	+---------------- Step 1400000 ----- CPU = 4616.7880 (sec) ----------------
	+TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740
	+PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261
	+E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919
	+E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750
	+Volume = 11106.4078
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 1.08999 1.06895e-06
	- 4 0.944994 0
	- 5 0.999994 4.46786e-06
	- 6 109.47 0.000443579
	----------------- Step 1405000 ----- CPU = 3955.1121 (sec) ----------------
	-TotEng = -3345.4013 KinEng = 656.2687 Temp = 302.9787
	-PotEng = -4001.6700 E_bond = 0.3844 E_angle = 2.1630
	-E_dihed = 2.5951 E_impro = 0.0000 E_vdwl = 772.8244
	-E_coul = 14702.7913 E_long = -19482.4283 Press = 729.7915
	-Volume = 10915.3409
	+ 2 1.09008 1.11108e-06
	+ 4 0.945073 0
	+ 5 1.00008 4.61028e-06
	+ 6 109.47 0.00049374
	+---------------- Step 1405000 ----- CPU = 4633.4717 (sec) ----------------
	+TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737
	+PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045
	+E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199
	+E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788
	+Volume = 10939.7927
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 1.08988 8.04352e-07
	- 4 0.944892 0
	- 5 0.999886 5.7308e-06
	- 6 109.47 0.000465313
	----------------- Step 1410000 ----- CPU = 3969.2789 (sec) ----------------
	-TotEng = -3410.7206 KinEng = 660.6199 Temp = 304.9876
	-PotEng = -4071.3405 E_bond = 0.4705 E_angle = 5.1771
	-E_dihed = 0.8555 E_impro = 0.0000 E_vdwl = 823.3450
	-E_coul = 14581.1521 E_long = -19482.3408 Press = 1224.9569
	-Volume = 10744.3533
	+ 2 1.09002 1.23548e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.26958e-05
	+ 6 109.47 0.0010397
	+---------------- Step 1410000 ----- CPU = 4650.3354 (sec) ----------------
	+TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346
	+PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359
	+E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072
	+E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040
	+Volume = 11074.1753
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 1.09003 6.18205e-07
	- 4 0.945029 0
	- 5 1.00003 6.02411e-06
	- 6 109.47 0.000506077
	----------------- Step 1415000 ----- CPU = 3984.0621 (sec) ----------------
	-TotEng = -3400.3325 KinEng = 646.4395 Temp = 298.4409
	-PotEng = -4046.7720 E_bond = 0.6219 E_angle = 3.9126
	-E_dihed = 1.5609 E_impro = 0.0000 E_vdwl = 746.5391
	-E_coul = 14685.9603 E_long = -19485.3668 Press = -682.4457
	-Volume = 10904.4232
	+ 2 1.09001 1.0039e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.46393e-06
	+ 6 109.47 0.000358513
	+---------------- Step 1415000 ----- CPU = 4667.3577 (sec) ----------------
	+TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427
	+PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926
	+E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711
	+E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154
	+Volume = 11019.4324
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 1.09004 1.80774e-06
	- 4 0.945034 0
	- 5 1.00004 6.73672e-06
	- 6 109.47 0.00069365
	----------------- Step 1420000 ----- CPU = 3998.2140 (sec) ----------------
	-TotEng = -3370.5336 KinEng = 646.1622 Temp = 298.3129
	-PotEng = -4016.6958 E_bond = 1.7384 E_angle = 1.5330
	-E_dihed = 1.2035 E_impro = 0.0000 E_vdwl = 786.8754
	-E_coul = 14676.4284 E_long = -19484.4745 Press = 644.0800
	-Volume = 10788.8302
	+ 2 1.08997 7.05015e-07
	+ 4 0.944972 0
	+ 5 0.999973 6.21325e-06
	+ 6 109.47 0.000660283
	+---------------- Step 1420000 ----- CPU = 4684.3430 (sec) ----------------
	+TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065
	+PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964
	+E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809
	+E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834
	+Volume = 11037.5752
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 1.09013 2.03758e-06
	- 4 0.945108 0
	- 5 1.00012 4.77956e-06
	- 6 109.47 0.000525327
	----------------- Step 1425000 ----- CPU = 4011.8791 (sec) ----------------
	-TotEng = -3331.7676 KinEng = 675.2846 Temp = 311.7578
	-PotEng = -4007.0522 E_bond = 0.0896 E_angle = 1.9899
	-E_dihed = 0.4949 E_impro = 0.0000 E_vdwl = 772.6800
	-E_coul = 14702.1769 E_long = -19484.4835 Press = -28.7955
	-Volume = 11154.2581
	+ 2 1.08995 6.38143e-07
	+ 4 0.944958 0
	+ 5 0.999956 5.00387e-06
	+ 6 109.47 0.000499962
	+---------------- Step 1425000 ----- CPU = 4701.5053 (sec) ----------------
	+TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815
	+PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465
	+E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201
	+E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328
	+Volume = 10991.5170
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 1.09002 8.92235e-07
	- 4 0.945022 0
	- 5 1.00002 6.54855e-06
	- 6 109.47 0.000518781
	----------------- Step 1430000 ----- CPU = 4026.1399 (sec) ----------------
	-TotEng = -3376.4601 KinEng = 675.5449 Temp = 311.8779
	-PotEng = -4052.0050 E_bond = 0.0335 E_angle = 3.1828
	-E_dihed = 0.6523 E_impro = 0.0000 E_vdwl = 791.6943
	-E_coul = 14636.2153 E_long = -19483.7831 Press = 395.0470
	-Volume = 10954.1522
	+ 2 1.08987 7.59711e-07
	+ 4 0.944884 0
	+ 5 0.999878 4.12993e-06
	+ 6 109.47 0.000463537
	+---------------- Step 1430000 ----- CPU = 4718.5920 (sec) ----------------
	+TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199
	+PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983
	+E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625
	+E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394
	+Volume = 10970.7291
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 1.09005 5.11129e-06
	- 4 0.94504 0
	- 5 1.00005 8.77757e-06
	- 6 109.47 0.000831688
	----------------- Step 1435000 ----- CPU = 4039.9741 (sec) ----------------
	-TotEng = -3318.3350 KinEng = 659.1822 Temp = 304.3238
	-PotEng = -3977.5172 E_bond = 0.3430 E_angle = 3.4926
	-E_dihed = 0.8898 E_impro = 0.0000 E_vdwl = 776.4025
	-E_coul = 14724.0451 E_long = -19482.6903 Press = 851.8350
	-Volume = 10856.3431
	+ 2 1.0901 1.17232e-06
	+ 4 0.945089 0
	+ 5 1.00009 1.34612e-05
	+ 6 109.47 0.00080659
	+---------------- Step 1435000 ----- CPU = 4735.5035 (sec) ----------------
	+TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571
	+PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343
	+E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446
	+E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784
	+Volume = 10848.3888
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 1.08999 4.02486e-07
	- 4 0.944992 0
	- 5 0.999993 6.10279e-06
	- 6 109.47 0.000441249
	----------------- Step 1440000 ----- CPU = 4054.4184 (sec) ----------------
	-TotEng = -3347.5921 KinEng = 649.8300 Temp = 300.0062
	-PotEng = -3997.4221 E_bond = 0.0981 E_angle = 6.4881
	-E_dihed = 0.9991 E_impro = 0.0000 E_vdwl = 809.3894
	-E_coul = 14670.7022 E_long = -19485.0989 Press = 943.9240
	-Volume = 11041.5913
	+ 2 1.08982 1.6854e-07
	+ 4 0.94484 0
	+ 5 0.999832 3.832e-06
	+ 6 109.47 0.000392185
	+---------------- Step 1440000 ----- CPU = 4751.9818 (sec) ----------------
	+TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796
	+PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266
	+E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788
	+E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761
	+Volume = 10789.1322
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 1.08986 2.8331e-07
	- 4 0.944881 0
	- 5 0.999875 3.68155e-06
	- 6 109.47 0.000366099
	----------------- Step 1445000 ----- CPU = 4068.8951 (sec) ----------------
	-TotEng = -3324.3487 KinEng = 651.1002 Temp = 300.5926
	-PotEng = -3975.4489 E_bond = 0.0097 E_angle = 3.3367
	-E_dihed = 1.1294 E_impro = 0.0000 E_vdwl = 755.4832
	-E_coul = 14748.7016 E_long = -19484.1096 Press = -228.1525
	-Volume = 11122.3438
	+ 2 1.08994 3.70833e-07
	+ 4 0.944946 0
	+ 5 0.999943 7.09523e-06
	+ 6 109.47 0.000526918
	+---------------- Step 1445000 ----- CPU = 4768.2774 (sec) ----------------
	+TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216
	+PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564
	+E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539
	+E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929
	+Volume = 11113.4120
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 1.09002 4.65518e-07
	- 4 0.945014 0
	- 5 1.00002 4.36326e-06
	- 6 109.47 0.000432215
	----------------- Step 1450000 ----- CPU = 4082.8014 (sec) ----------------
	-TotEng = -3382.9464 KinEng = 642.5175 Temp = 296.6302
	-PotEng = -4025.4639 E_bond = 0.4609 E_angle = 2.2900
	-E_dihed = 0.9770 E_impro = 0.0000 E_vdwl = 738.9801
	-E_coul = 14717.4952 E_long = -19485.6670 Press = -526.3818
	-Volume = 10901.4744
	+ 2 1.08996 1.60063e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.41796e-06
	+ 6 109.47 0.000838327
	+---------------- Step 1450000 ----- CPU = 4784.7944 (sec) ----------------
	+TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801
	+PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593
	+E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700
	+Volume = 10963.6543
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 1.08991 7.46781e-07
	- 4 0.944922 0
	- 5 0.999918 6.62579e-06
	- 6 109.47 0.000456941
	----------------- Step 1455000 ----- CPU = 4096.9274 (sec) ----------------
	-TotEng = -3340.0232 KinEng = 664.8196 Temp = 306.9264
	-PotEng = -4004.8428 E_bond = 0.0303 E_angle = 4.8972
	-E_dihed = 0.6508 E_impro = 0.0000 E_vdwl = 749.2811
	-E_coul = 14723.5741 E_long = -19483.2763 Press = -218.7498
	-Volume = 11015.0799
	+ 2 1.09003 6.07673e-07
	+ 4 0.945022 0
	+ 5 1.00002 4.25384e-06
	+ 6 109.47 0.000435197
	+---------------- Step 1455000 ----- CPU = 4800.9907 (sec) ----------------
	+TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402
	+PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685
	+E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989
	+E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633
	+Volume = 10765.8624
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 1.09012 3.13507e-07
	- 4 0.945105 0
	- 5 1.00011 3.82125e-06
	- 6 109.47 0.000394015
	----------------- Step 1460000 ----- CPU = 4111.0374 (sec) ----------------
	-TotEng = -3309.4810 KinEng = 668.6485 Temp = 308.6941
	-PotEng = -3978.1295 E_bond = 0.4423 E_angle = 4.9397
	-E_dihed = 0.5898 E_impro = 0.0000 E_vdwl = 786.7574
	-E_coul = 14712.8316 E_long = -19483.6903 Press = 183.3447
	-Volume = 11286.7538
	+ 2 1.09007 8.1327e-07
	+ 4 0.945058 0
	+ 5 1.00006 7.61415e-06
	+ 6 109.47 0.000721817
	+---------------- Step 1460000 ----- CPU = 4817.6745 (sec) ----------------
	+TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042
	+PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418
	+E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438
	+E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126
	+Volume = 11005.0495
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 1.08992 1.07965e-06
	- 4 0.944926 0
	- 5 0.999923 7.41678e-06
	- 6 109.47 0.000636077
	----------------- Step 1465000 ----- CPU = 4125.5757 (sec) ----------------
	-TotEng = -3411.3724 KinEng = 607.1771 Temp = 280.3147
	-PotEng = -4018.5495 E_bond = 0.0114 E_angle = 7.2268
	-E_dihed = 1.4909 E_impro = 0.0000 E_vdwl = 764.6532
	-E_coul = 14693.7358 E_long = -19485.6675 Press = 184.7204
	-Volume = 10766.1391
	+ 2 1.08992 2.04409e-06
	+ 4 0.944927 0
	+ 5 0.999923 7.86999e-06
	+ 6 109.47 0.000684125
	+---------------- Step 1465000 ----- CPU = 4834.2976 (sec) ----------------
	+TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853
	+PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562
	+E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603
	+E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807
	+Volume = 11350.9546
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 1.09015 2.56483e-06
	- 4 0.945129 0
	- 5 1.00014 1.02439e-05
	- 6 109.47 0.000719119
	----------------- Step 1470000 ----- CPU = 4139.6796 (sec) ----------------
	-TotEng = -3379.1849 KinEng = 618.4272 Temp = 285.5085
	-PotEng = -3997.6121 E_bond = 0.6495 E_angle = 4.8943
	-E_dihed = 0.2507 E_impro = 0.0000 E_vdwl = 726.2153
	-E_coul = 14754.1189 E_long = -19483.7408 Press = -257.9562
	-Volume = 10952.6616
	+ 2 1.09004 6.57081e-06
	+ 4 0.94504 0
	+ 5 1.00004 1.06818e-05
	+ 6 109.47 0.00106398
	+---------------- Step 1470000 ----- CPU = 4851.5868 (sec) ----------------
	+TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506
	+PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808
	+E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562
	+Volume = 10886.4966
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 1.08995 4.45013e-06
	- 4 0.944959 0
	- 5 0.999956 8.66965e-06
	- 6 109.47 0.000855511
	----------------- Step 1475000 ----- CPU = 4154.4335 (sec) ----------------
	-TotEng = -3416.8113 KinEng = 669.7806 Temp = 309.2168
	-PotEng = -4086.5919 E_bond = 2.4446 E_angle = 3.7545
	-E_dihed = 1.0970 E_impro = 0.0000 E_vdwl = 764.1430
	-E_coul = 14628.0422 E_long = -19486.0733 Press = -829.9826
	-Volume = 10895.5017
	+ 2 1.09007 5.28975e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.6822e-06
	+ 6 109.47 0.000421643
	+---------------- Step 1475000 ----- CPU = 4868.4036 (sec) ----------------
	+TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596
	+PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858
	+E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882
	+E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463
	+Volume = 10917.1388
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 1.09001 2.99155e-06
	- 4 0.945014 0
	- 5 1.00001 7.95434e-06
	- 6 109.47 0.000705634
	----------------- Step 1480000 ----- CPU = 4168.4118 (sec) ----------------
	-TotEng = -3392.5807 KinEng = 649.0074 Temp = 299.6264
	-PotEng = -4041.5881 E_bond = 0.8814 E_angle = 2.1184
	-E_dihed = 1.8488 E_impro = 0.0000 E_vdwl = 725.4067
	-E_coul = 14713.4097 E_long = -19485.2531 Press = -927.1322
	-Volume = 10977.4047
	+ 2 1.0899 1.90139e-06
	+ 4 0.944909 0
	+ 5 0.999905 6.85708e-06
	+ 6 109.47 0.000838556
	+---------------- Step 1480000 ----- CPU = 4885.7557 (sec) ----------------
	+TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658
	+PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115
	+E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106
	+E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295
	+Volume = 11122.1281
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 1.09 2.03449e-06
	- 4 0.945003 1.55431e-15
	- 5 1 8.52784e-06
	- 6 109.47 0.000776648
	----------------- Step 1485000 ----- CPU = 4182.8554 (sec) ----------------
	-TotEng = -3357.5721 KinEng = 678.2935 Temp = 313.1469
	-PotEng = -4035.8656 E_bond = 0.0992 E_angle = 3.5882
	-E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 796.2714
	-E_coul = 14649.1659 E_long = -19485.5917 Press = 655.6589
	-Volume = 10945.0714
	+ 2 1.09003 5.67258e-07
	+ 4 0.945027 0
	+ 5 1.00003 4.49688e-06
	+ 6 109.47 0.000532913
	+---------------- Step 1485000 ----- CPU = 4902.7240 (sec) ----------------
	+TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120
	+PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331
	+E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207
	+E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674
	+Volume = 11081.4422
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 1.09003 8.46867e-07
	- 4 0.94502 0
	- 5 1.00002 7.61931e-06
	- 6 109.47 0.000633759
	----------------- Step 1490000 ----- CPU = 4196.9702 (sec) ----------------
	-TotEng = -3375.8146 KinEng = 629.7769 Temp = 290.7483
	-PotEng = -4005.5915 E_bond = 0.0829 E_angle = 3.5139
	-E_dihed = 2.8173 E_impro = 0.0000 E_vdwl = 730.3397
	-E_coul = 14744.4896 E_long = -19486.8348 Press = -397.4267
	-Volume = 10910.4029
	+ 2 1.08996 2.14808e-07
	+ 4 0.944967 0
	+ 5 0.999965 4.85675e-06
	+ 6 109.47 0.000388127
	+---------------- Step 1490000 ----- CPU = 4919.4269 (sec) ----------------
	+TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622
	+PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282
	+E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112
	+E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826
	+Volume = 10840.9518
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 1.08996 8.48007e-07
	- 4 0.944961 1.55431e-15
	- 5 0.99996 5.82476e-06
	- 6 109.47 0.000553665
	----------------- Step 1495000 ----- CPU = 4211.0493 (sec) ----------------
	-TotEng = -3362.1826 KinEng = 680.5692 Temp = 314.1975
	-PotEng = -4042.7518 E_bond = 0.8129 E_angle = 1.6437
	-E_dihed = 0.9764 E_impro = 0.0000 E_vdwl = 722.1973
	-E_coul = 14714.9315 E_long = -19483.3137 Press = -1337.7135
	-Volume = 11249.7598
	+ 2 1.08996 3.77026e-06
	+ 4 0.944967 0
	+ 5 0.999965 1.0221e-05
	+ 6 109.47 0.000772567
	+---------------- Step 1495000 ----- CPU = 4936.0236 (sec) ----------------
	+TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382
	+PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831
	+E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757
	+E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324
	+Volume = 10806.8129
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 1.0901 9.54091e-07
	- 4 0.945089 0
	- 5 1.00009 5.50525e-06
	- 6 109.47 0.000531463
	----------------- Step 1500000 ----- CPU = 4225.2575 (sec) ----------------
	-TotEng = -3366.8158 KinEng = 649.4032 Temp = 299.8091
	-PotEng = -4016.2190 E_bond = 0.5347 E_angle = 5.6965
	-E_dihed = 1.2075 E_impro = 0.0000 E_vdwl = 741.6229
	-E_coul = 14719.7279 E_long = -19485.0085 Press = -445.1616
	-Volume = 11121.1469
	+ 2 1.09001 7.17839e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.23802e-06
	+ 6 109.47 0.000464499
	+---------------- Step 1500000 ----- CPU = 4952.9072 (sec) ----------------
	+TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206
	+PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140
	+E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784
	+E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313
	+Volume = 10986.4398
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 1.08984 1.56325e-06
	- 4 0.944864 1.66533e-15
	- 5 0.999858 4.42774e-06
	- 6 109.47 0.000519495
	----------------- Step 1505000 ----- CPU = 4238.5201 (sec) ----------------
	-TotEng = -3406.0622 KinEng = 639.0947 Temp = 295.0500
	-PotEng = -4045.1568 E_bond = 0.6927 E_angle = 3.2245
	-E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 789.5816
	-E_coul = 14646.3176 E_long = -19485.1065 Press = 108.2792
	-Volume = 10906.8359
	+ 2 1.08989 6.13691e-07
	+ 4 0.944903 0
	+ 5 0.999898 5.42653e-06
	+ 6 109.47 0.000486626
	+---------------- Step 1505000 ----- CPU = 4969.0779 (sec) ----------------
	+TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067
	+PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349
	+E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490
	+E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097
	+Volume = 10931.1483
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 1.09003 2.29577e-06
	- 4 0.945025 9.99201e-16
	- 5 1.00003 1.73212e-05
	- 6 109.47 0.00147217
	----------------- Step 1510000 ----- CPU = 4251.1821 (sec) ----------------
	-TotEng = -3322.0173 KinEng = 700.6385 Temp = 323.4629
	-PotEng = -4022.6558 E_bond = 1.3118 E_angle = 4.2040
	-E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 771.9475
	-E_coul = 14684.6728 E_long = -19484.8915 Press = 65.1232
	-Volume = 10832.1849
	+ 2 1.09005 2.41174e-06
	+ 4 0.94504 0
	+ 5 1.00004 6.30675e-06
	+ 6 109.47 0.000525542
	+---------------- Step 1510000 ----- CPU = 4984.7267 (sec) ----------------
	+TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732
	+PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223
	+E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604
	+E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078
	+Volume = 11038.7165
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 1.08995 1.91543e-06
	- 4 0.94496 0
	- 5 0.999958 7.7367e-06
	- 6 109.47 0.000527965
	----------------- Step 1515000 ----- CPU = 4263.7443 (sec) ----------------
	-TotEng = -3411.6872 KinEng = 646.4896 Temp = 298.4640
	-PotEng = -4058.1768 E_bond = 0.2365 E_angle = 3.7119
	-E_dihed = 0.2327 E_impro = 0.0000 E_vdwl = 827.5734
	-E_coul = 14594.5500 E_long = -19484.4813 Press = 1031.0911
	-Volume = 10768.5286
	+ 2 1.09005 1.38196e-06
	+ 4 0.945039 0
	+ 5 1.00004 7.77411e-06
	+ 6 109.47 0.000540192
	+---------------- Step 1515000 ----- CPU = 5000.3694 (sec) ----------------
	+TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667
	+PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727
	+E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099
	+E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795
	+Volume = 10954.2189
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 1.09012 1.15574e-06
	- 4 0.945103 0
	- 5 1.00011 3.58108e-06
	- 6 109.47 0.000376876
	----------------- Step 1520000 ----- CPU = 4277.6240 (sec) ----------------
	-TotEng = -3434.2297 KinEng = 610.2098 Temp = 281.7148
	-PotEng = -4044.4395 E_bond = 1.1872 E_angle = 4.7678
	-E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 801.0760
	-E_coul = 14633.7063 E_long = -19485.4706 Press = 266.6870
	-Volume = 11037.6405
	+ 2 1.08997 5.66371e-07
	+ 4 0.944977 0
	+ 5 0.999977 4.66791e-06
	+ 6 109.47 0.000370612
	+---------------- Step 1520000 ----- CPU = 5015.6747 (sec) ----------------
	+TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043
	+PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250
	+E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103
	+E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639
	+Volume = 10869.9169
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 1.09002 1.28568e-06
	- 4 0.945015 0
	- 5 1.00002 6.02784e-06
	- 6 109.47 0.000548402
	----------------- Step 1525000 ----- CPU = 4291.0038 (sec) ----------------
	-TotEng = -3343.0908 KinEng = 656.9650 Temp = 303.3002
	-PotEng = -4000.0557 E_bond = 0.5071 E_angle = 3.8896
	-E_dihed = 1.5030 E_impro = 0.0000 E_vdwl = 680.3089
	-E_coul = 14799.7158 E_long = -19485.9801 Press = -1440.7707
	-Volume = 10993.5461
	+ 2 1.09003 1.26308e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.18518e-06
	+ 6 109.47 0.000540009
	+---------------- Step 1525000 ----- CPU = 5031.3215 (sec) ----------------
	+TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428
	+PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290
	+E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335
	+E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556
	+Volume = 10961.4870
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 1.09004 4.35219e-06
	- 4 0.945034 0
	- 5 1.00004 1.23383e-05
	- 6 109.47 0.000941551
	----------------- Step 1530000 ----- CPU = 4304.8323 (sec) ----------------
	-TotEng = -3396.2160 KinEng = 637.3412 Temp = 294.2405
	-PotEng = -4033.5572 E_bond = 0.2314 E_angle = 6.6034
	-E_dihed = 0.1983 E_impro = 0.0000 E_vdwl = 835.8518
	-E_coul = 14609.4576 E_long = -19485.8997 Press = 1189.6383
	-Volume = 11116.1268
	+ 2 1.09007 9.72533e-07
	+ 4 0.945057 0
	+ 5 1.00006 4.77516e-06
	+ 6 109.47 0.000382315
	+---------------- Step 1530000 ----- CPU = 5047.7513 (sec) ----------------
	+TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849
	+PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323
	+E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266
	+E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165
	+Volume = 11026.4307
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 1.08985 1.14505e-06
	- 4 0.94487 0
	- 5 0.999862 4.51137e-06
	- 6 109.47 0.000440649
	----------------- Step 1535000 ----- CPU = 4319.8225 (sec) ----------------
	-TotEng = -3365.8187 KinEng = 656.5311 Temp = 303.0999
	-PotEng = -4022.3498 E_bond = 0.3255 E_angle = 4.8947
	-E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 741.8463
	-E_coul = 14715.4678 E_long = -19484.9762 Press = -539.2354
	-Volume = 11090.4751
	+ 2 1.09002 1.25252e-06
	+ 4 0.945013 0
	+ 5 1.00001 7.85404e-06
	+ 6 109.47 0.00057546
	+---------------- Step 1535000 ----- CPU = 5064.3180 (sec) ----------------
	+TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615
	+PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816
	+E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264
	+E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556
	+Volume = 10936.6528
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 1.08989 7.07889e-06
	- 4 0.944903 0
	- 5 0.999896 8.16019e-06
	- 6 109.47 0.000998153
	----------------- Step 1540000 ----- CPU = 4333.8202 (sec) ----------------
	-TotEng = -3350.8153 KinEng = 653.1609 Temp = 301.5440
	-PotEng = -4003.9762 E_bond = 0.0762 E_angle = 4.1548
	-E_dihed = 0.1306 E_impro = 0.0000 E_vdwl = 748.3097
	-E_coul = 14727.9173 E_long = -19484.5649 Press = -29.6326
	-Volume = 10875.5590
	+ 2 1.09002 4.15956e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.40853e-05
	+ 6 109.47 0.00109654
	+---------------- Step 1540000 ----- CPU = 5081.7904 (sec) ----------------
	+TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498
	+PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792
	+E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644
	+E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453
	+Volume = 11021.0540
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 1.08989 2.49806e-06
	- 4 0.944902 0
	- 5 0.999898 9.45714e-06
	- 6 109.47 0.000969082
	----------------- Step 1545000 ----- CPU = 4347.8198 (sec) ----------------
	-TotEng = -3426.8910 KinEng = 646.9044 Temp = 298.6555
	-PotEng = -4073.7954 E_bond = 0.4489 E_angle = 3.5806
	-E_dihed = 0.5169 E_impro = 0.0000 E_vdwl = 740.3276
	-E_coul = 14666.3554 E_long = -19485.0247 Press = -742.4680
	-Volume = 10809.5936
	+ 2 1.09006 8.32345e-07
	+ 4 0.945049 0
	+ 5 1.00005 9.0999e-06
	+ 6 109.47 0.000720017
	+---------------- Step 1545000 ----- CPU = 5098.4993 (sec) ----------------
	+TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562
	+PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927
	+E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911
	+E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249
	+Volume = 11005.0271
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 1.09001 1.06221e-06
	- 4 0.945005 0
	- 5 1.00001 4.35357e-06
	- 6 109.47 0.00050585
	----------------- Step 1550000 ----- CPU = 4362.3173 (sec) ----------------
	-TotEng = -3375.5465 KinEng = 639.7946 Temp = 295.3732
	-PotEng = -4015.3412 E_bond = 0.1650 E_angle = 8.2837
	-E_dihed = 0.2848 E_impro = 0.0000 E_vdwl = 772.6284
	-E_coul = 14687.7943 E_long = -19484.4973 Press = -121.7940
	-Volume = 11094.1675
	+ 2 1.08997 1.46462e-06
	+ 4 0.944978 0
	+ 5 0.999977 6.4033e-06
	+ 6 109.47 0.00048735
	+---------------- Step 1550000 ----- CPU = 5115.0152 (sec) ----------------
	+TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265
	+PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726
	+E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685
	+Volume = 11036.6356
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 1.08996 2.4582e-06
	- 4 0.944967 0
	- 5 0.999967 1.55349e-05
	- 6 109.47 0.00161768
	----------------- Step 1555000 ----- CPU = 4376.5054 (sec) ----------------
	-TotEng = -3386.2964 KinEng = 669.5724 Temp = 309.1207
	-PotEng = -4055.8688 E_bond = 0.2181 E_angle = 3.6500
	-E_dihed = 0.4039 E_impro = 0.0000 E_vdwl = 810.5271
	-E_coul = 14611.4321 E_long = -19482.1001 Press = 465.2508
	-Volume = 11025.3853
	+ 2 1.09006 1.78344e-06
	+ 4 0.945055 0
	+ 5 1.00006 4.25633e-06
	+ 6 109.47 0.00043191
	+---------------- Step 1555000 ----- CPU = 5131.4026 (sec) ----------------
	+TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371
	+PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828
	+E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933
	+E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174
	+Volume = 11215.2933
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 1.09004 1.78702e-06
	- 4 0.945032 0
	- 5 1.00003 9.56501e-06
	- 6 109.47 0.000775996
	----------------- Step 1560000 ----- CPU = 4391.4806 (sec) ----------------
	-TotEng = -3390.2180 KinEng = 640.5475 Temp = 295.7207
	-PotEng = -4030.7655 E_bond = 0.6189 E_angle = 6.5120
	-E_dihed = 1.1969 E_impro = 0.0000 E_vdwl = 803.6369
	-E_coul = 14642.7064 E_long = -19485.4367 Press = 581.5913
	-Volume = 11087.3133
	+ 2 1.08994 1.95625e-07
	+ 4 0.94495 0
	+ 5 0.999948 3.76449e-06
	+ 6 109.47 0.000373303
	+---------------- Step 1560000 ----- CPU = 5148.1971 (sec) ----------------
	+TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166
	+PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630
	+E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552
	+E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712
	+Volume = 10893.1580
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 1.09009 2.7112e-07
	- 4 0.945079 0
	- 5 1.00008 4.66534e-06
	- 6 109.47 0.000389739
	----------------- Step 1565000 ----- CPU = 4406.2271 (sec) ----------------
	-TotEng = -3367.5863 KinEng = 649.9478 Temp = 300.0606
	-PotEng = -4017.5341 E_bond = 0.1060 E_angle = 3.3155
	-E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 783.4305
	-E_coul = 14680.9540 E_long = -19485.4338 Press = 158.5872
	-Volume = 11184.7800
	+ 2 1.08992 1.02256e-06
	+ 4 0.944927 0
	+ 5 0.999924 6.46064e-06
	+ 6 109.47 0.000469483
	+---------------- Step 1565000 ----- CPU = 5164.7072 (sec) ----------------
	+TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644
	+PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327
	+E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999
	+E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110
	+Volume = 11027.9969
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 1.09004 1.18337e-06
	- 4 0.945038 0
	- 5 1.00004 5.48199e-06
	- 6 109.47 0.000575055
	----------------- Step 1570000 ----- CPU = 4420.5740 (sec) ----------------
	-TotEng = -3446.5063 KinEng = 628.6340 Temp = 290.2206
	-PotEng = -4075.1403 E_bond = 0.1344 E_angle = 2.1526
	-E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 776.3193
	-E_coul = 14631.4863 E_long = -19485.3376 Press = -562.4056
	-Volume = 11003.7716
	+ 2 1.09002 1.08166e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.38946e-06
	+ 6 109.47 0.000485266
	+---------------- Step 1570000 ----- CPU = 5181.3329 (sec) ----------------
	+TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088
	+PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905
	+E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470
	+Volume = 11128.1196
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 1.08993 9.30084e-07
	- 4 0.944937 0
	- 5 0.999934 6.35869e-06
	- 6 109.47 0.000531616
	----------------- Step 1575000 ----- CPU = 4434.8121 (sec) ----------------
	-TotEng = -3368.2221 KinEng = 649.6783 Temp = 299.9361
	-PotEng = -4017.9004 E_bond = 0.0537 E_angle = 2.9001
	-E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 821.9570
	-E_coul = 14638.9059 E_long = -19481.9194 Press = 1054.1584
	-Volume = 10980.4383
	+ 2 1.0899 3.86243e-06
	+ 4 0.944915 0
	+ 5 0.999911 1.28388e-05
	+ 6 109.47 0.00127571
	+---------------- Step 1575000 ----- CPU = 5197.5813 (sec) ----------------
	+TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483
	+PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813
	+E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218
	+E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923
	+Volume = 10984.9691
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 1.08993 7.62703e-08
	- 4 0.944938 0
	- 5 0.999935 5.1592e-06
	- 6 109.47 0.000423839
	----------------- Step 1580000 ----- CPU = 4449.1601 (sec) ----------------
	-TotEng = -3358.8665 KinEng = 651.1877 Temp = 300.6330
	-PotEng = -4010.0542 E_bond = 0.5539 E_angle = 5.0118
	-E_dihed = 0.4458 E_impro = 0.0000 E_vdwl = 751.4600
	-E_coul = 14716.7831 E_long = -19484.3088 Press = -341.8885
	-Volume = 11212.8476
	+ 2 1.09008 5.02859e-06
	+ 4 0.945067 0
	+ 5 1.00007 8.28088e-06
	+ 6 109.47 0.00089793
	+---------------- Step 1580000 ----- CPU = 5213.9399 (sec) ----------------
	+TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160
	+PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241
	+E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752
	+E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540
	+Volume = 10844.2728
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 1.08998 7.82497e-07
	- 4 0.944984 9.99201e-16
	- 5 0.999984 7.65298e-06
	- 6 109.47 0.000637174
	----------------- Step 1585000 ----- CPU = 4463.4633 (sec) ----------------
	-TotEng = -3348.3174 KinEng = 642.1789 Temp = 296.4739
	-PotEng = -3990.4962 E_bond = 0.3219 E_angle = 3.5328
	-E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 708.2169
	-E_coul = 14782.2188 E_long = -19484.9845 Press = -1089.9892
	-Volume = 11079.9866
	+ 2 1.08997 6.91658e-07
	+ 4 0.944973 0
	+ 5 0.999972 4.60701e-06
	+ 6 109.47 0.00042018
	+---------------- Step 1585000 ----- CPU = 5230.5022 (sec) ----------------
	+TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077
	+PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581
	+E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172
	+E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635
	+Volume = 11008.9009
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 1.08991 6.3535e-07
	- 4 0.944923 0
	- 5 0.999918 6.0078e-06
	- 6 109.47 0.000558382
	----------------- Step 1590000 ----- CPU = 4477.8393 (sec) ----------------
	-TotEng = -3320.5624 KinEng = 683.6486 Temp = 315.6192
	-PotEng = -4004.2110 E_bond = 1.3970 E_angle = 3.6041
	-E_dihed = 0.1779 E_impro = 0.0000 E_vdwl = 768.1485
	-E_coul = 14705.5968 E_long = -19483.1353 Press = -58.8921
	-Volume = 11035.9618
	+ 2 1.09 1.26722e-06
	+ 4 0.944998 0
	+ 5 1 6.19527e-06
	+ 6 109.47 0.000535618
	+---------------- Step 1590000 ----- CPU = 5247.0085 (sec) ----------------
	+TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410
	+PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071
	+E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415
	+E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741
	+Volume = 10922.5718
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 1.09009 3.89474e-06
	- 4 0.945076 0
	- 5 1.00008 1.14909e-05
	- 6 109.47 0.001023
	----------------- Step 1595000 ----- CPU = 4492.5440 (sec) ----------------
	-TotEng = -3410.2476 KinEng = 643.2060 Temp = 296.9481
	-PotEng = -4053.4536 E_bond = 0.3820 E_angle = 6.0200
	-E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 738.2674
	-E_coul = 14686.7096 E_long = -19485.6527 Press = -451.0218
	-Volume = 10895.8762
	+ 2 1.08995 3.42026e-06
	+ 4 0.944959 0
	+ 5 0.999958 1.1182e-05
	+ 6 109.47 0.000860275
	+---------------- Step 1595000 ----- CPU = 5263.4504 (sec) ----------------
	+TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381
	+PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507
	+E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210
	+E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609
	+Volume = 10945.2068
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 1.08994 1.37851e-06
	- 4 0.944948 0
	- 5 0.999946 6.55051e-06
	- 6 109.47 0.000816208
	----------------- Step 1600000 ----- CPU = 4506.7871 (sec) ----------------
	-TotEng = -3424.3526 KinEng = 622.9938 Temp = 287.6167
	-PotEng = -4047.3464 E_bond = 0.3448 E_angle = 4.1607
	-E_dihed = 0.7850 E_impro = 0.0000 E_vdwl = 736.1528
	-E_coul = 14696.2207 E_long = -19485.0104 Press = -669.0743
	-Volume = 10858.3092
	+ 2 1.08991 1.8865e-06
	+ 4 0.94492 0
	+ 5 0.999915 6.50887e-06
	+ 6 109.47 0.00063513
	+---------------- Step 1600000 ----- CPU = 5280.2739 (sec) ----------------
	+TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980
	+PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375
	+E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824
	+Volume = 10923.2005
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 1.09002 3.65384e-07
	- 4 0.945016 4.44089e-16
	- 5 1.00002 4.72179e-06
	- 6 109.47 0.000438512
	----------------- Step 1605000 ----- CPU = 4520.7299 (sec) ----------------
	-TotEng = -3352.4191 KinEng = 677.5071 Temp = 312.7839
	-PotEng = -4029.9262 E_bond = 0.5562 E_angle = 4.5979
	-E_dihed = 1.0825 E_impro = 0.0000 E_vdwl = 757.7719
	-E_coul = 14688.6337 E_long = -19482.5684 Press = -273.1740
	-Volume = 10963.9243
	+ 2 1.09005 5.46794e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.90595e-06
	+ 6 109.47 0.000388475
	+---------------- Step 1605000 ----- CPU = 5296.2146 (sec) ----------------
	+TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215
	+PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961
	+E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368
	+E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644
	+Volume = 10882.1168
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 1.09015 4.65779e-07
	- 4 0.945127 0
	- 5 1.00014 7.85349e-06
	- 6 109.47 0.000726405
	----------------- Step 1610000 ----- CPU = 4534.6738 (sec) ----------------
	-TotEng = -3441.0322 KinEng = 609.0336 Temp = 281.1717
	-PotEng = -4050.0657 E_bond = 0.7325 E_angle = 5.9405
	-E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 815.0284
	-E_coul = 14612.7202 E_long = -19484.7964 Press = 879.5780
	-Volume = 10768.9553
	+ 2 1.09005 3.72901e-06
	+ 4 0.945042 0
	+ 5 1.00005 1.15808e-05
	+ 6 109.47 0.000931188
	+---------------- Step 1610000 ----- CPU = 5312.5971 (sec) ----------------
	+TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858
	+PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264
	+E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577
	+E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936
	+Volume = 10892.0781
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 1.08999 3.45786e-06
	- 4 0.944994 0
	- 5 0.999994 5.13261e-06
	- 6 109.47 0.000512712
	----------------- Step 1615000 ----- CPU = 4549.3053 (sec) ----------------
	-TotEng = -3388.2928 KinEng = 645.1511 Temp = 297.8461
	-PotEng = -4033.4439 E_bond = 1.2096 E_angle = 4.0083
	-E_dihed = 0.4015 E_impro = 0.0000 E_vdwl = 756.0988
	-E_coul = 14688.3328 E_long = -19483.4949 Press = -234.3416
	-Volume = 10911.5184
	-SHAKE stats (type/ave/delta) on step 1620000
	- 2 1.09001 5.71685e-07
	+ 2 1.09001 1.61704e-06
	4 0.945007 0
	- 5 1.00001 3.68949e-06
	- 6 109.47 0.000380341
	----------------- Step 1620000 ----- CPU = 4563.2550 (sec) ----------------
	-TotEng = -3346.7468 KinEng = 651.8419 Temp = 300.9350
	-PotEng = -3998.5887 E_bond = 0.2746 E_angle = 3.6082
	-E_dihed = 0.3206 E_impro = 0.0000 E_vdwl = 778.7007
	-E_coul = 14704.1388 E_long = -19485.6316 Press = 285.2151
	-Volume = 11073.6968
	+ 5 1.00001 5.62452e-06
	+ 6 109.47 0.000568752
	+---------------- Step 1615000 ----- CPU = 5329.3012 (sec) ----------------
	+TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366
	+PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455
	+E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534
	+E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813
	+Volume = 10740.1173
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09 3.03691e-06
	+ 4 0.945002 0
	+ 5 1 1.26312e-05
	+ 6 109.47 0.00124639
	+---------------- Step 1620000 ----- CPU = 5345.6026 (sec) ----------------
	+TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234
	+PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917
	+E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584
	+E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924
	+Volume = 11093.0289
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 1.09003 1.54078e-06
	- 4 0.945023 0
	- 5 1.00003 5.94882e-06
	- 6 109.47 0.000509996
	----------------- Step 1625000 ----- CPU = 4577.0839 (sec) ----------------
	-TotEng = -3391.0937 KinEng = 634.9224 Temp = 293.1238
	-PotEng = -4026.0161 E_bond = 0.8395 E_angle = 4.5466
	-E_dihed = 0.6961 E_impro = 0.0000 E_vdwl = 800.4177
	-E_coul = 14650.5885 E_long = -19483.1046 Press = 916.1987
	-Volume = 10887.6187
	+ 2 1.08985 4.99466e-06
	+ 4 0.944869 1.22125e-15
	+ 5 0.999862 1.45381e-05
	+ 6 109.47 0.000809203
	+---------------- Step 1625000 ----- CPU = 5361.8823 (sec) ----------------
	+TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338
	+PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642
	+E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488
	+E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206
	+Volume = 11181.7867
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 1.08999 4.74836e-07
	- 4 0.944991 0
	- 5 0.999992 4.49869e-06
	- 6 109.47 0.000416693
	----------------- Step 1630000 ----- CPU = 4589.9303 (sec) ----------------
	-TotEng = -3387.8827 KinEng = 638.1252 Temp = 294.6024
	-PotEng = -4026.0078 E_bond = 1.3850 E_angle = 3.1747
	-E_dihed = 0.1883 E_impro = 0.0000 E_vdwl = 763.1621
	-E_coul = 14689.6055 E_long = -19483.5235 Press = -3.8045
	-Volume = 11055.2774
	+ 2 1.08994 1.68281e-06
	+ 4 0.944945 0
	+ 5 0.999942 7.1687e-06
	+ 6 109.47 0.000926689
	+---------------- Step 1630000 ----- CPU = 5376.9809 (sec) ----------------
	+TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861
	+PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252
	+E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962
	+E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276
	+Volume = 10690.8868
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 1.08993 9.55493e-07
	- 4 0.944937 0
	- 5 0.999934 1.17006e-05
	- 6 109.47 0.00082881
	----------------- Step 1635000 ----- CPU = 4602.7987 (sec) ----------------
	-TotEng = -3407.7709 KinEng = 624.0918 Temp = 288.1237
	-PotEng = -4031.8627 E_bond = 0.4901 E_angle = 4.4072
	-E_dihed = 1.5260 E_impro = 0.0000 E_vdwl = 787.2248
	-E_coul = 14659.3939 E_long = -19484.9047 Press = 128.6895
	-Volume = 11035.4799
	+ 2 1.08998 2.88605e-06
	+ 4 0.944979 0
	+ 5 0.999978 4.5159e-06
	+ 6 109.47 0.000558727
	+---------------- Step 1635000 ----- CPU = 5391.9530 (sec) ----------------
	+TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000
	+PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589
	+E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860
	+E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595
	+Volume = 10999.6759
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 1.09007 1.14824e-06
	- 4 0.945063 0
	- 5 1.00007 5.40019e-06
	- 6 109.47 0.000516646
	----------------- Step 1640000 ----- CPU = 4615.7796 (sec) ----------------
	-TotEng = -3364.6877 KinEng = 647.9899 Temp = 299.1567
	-PotEng = -4012.6775 E_bond = 0.9064 E_angle = 3.6114
	-E_dihed = 1.2811 E_impro = 0.0000 E_vdwl = 753.1018
	-E_coul = 14711.5626 E_long = -19483.1409 Press = -55.8222
	-Volume = 10824.6012
	+ 2 1.09 5.77212e-07
	+ 4 0.944996 0
	+ 5 0.999997 5.22214e-06
	+ 6 109.47 0.000497304
	+---------------- Step 1640000 ----- CPU = 5406.6734 (sec) ----------------
	+TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420
	+PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898
	+E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819
	+E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821
	+Volume = 10969.8067
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 1.08985 2.93753e-06
	- 4 0.944868 0
	- 5 0.999862 7.81539e-06
	- 6 109.47 0.000676123
	----------------- Step 1645000 ----- CPU = 4628.6127 (sec) ----------------
	-TotEng = -3385.2875 KinEng = 639.8654 Temp = 295.4058
	-PotEng = -4025.1529 E_bond = 0.9746 E_angle = 4.6276
	-E_dihed = 0.7796 E_impro = 0.0000 E_vdwl = 756.3702
	-E_coul = 14696.9007 E_long = -19484.8057 Press = -241.2167
	-Volume = 11004.7811
	+ 2 1.08991 7.17793e-07
	+ 4 0.944925 0
	+ 5 0.999922 7.21113e-06
	+ 6 109.47 0.000772455
	+---------------- Step 1645000 ----- CPU = 5421.3768 (sec) ----------------
	+TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362
	+PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639
	+E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189
	+E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543
	+Volume = 10988.5216
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 1.08998 7.16787e-07
	- 4 0.94498 0
	- 5 0.99998 4.89263e-06
	- 6 109.47 0.000450193
	----------------- Step 1650000 ----- CPU = 4641.6199 (sec) ----------------
	-TotEng = -3334.0564 KinEng = 685.5348 Temp = 316.4900
	-PotEng = -4019.5912 E_bond = 0.4235 E_angle = 3.6325
	-E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 788.6772
	-E_coul = 14670.2178 E_long = -19483.7126 Press = 584.8468
	-Volume = 10945.6185
	+ 2 1.09009 3.69384e-06
	+ 4 0.945073 0
	+ 5 1.00009 1.60627e-05
	+ 6 109.47 0.00133265
	+---------------- Step 1650000 ----- CPU = 5436.2514 (sec) ----------------
	+TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969
	+PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424
	+E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828
	+Volume = 11001.1424
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 1.09 5.47194e-07
	- 4 0.944997 0
	- 5 0.999997 4.08123e-06
	- 6 109.47 0.000382061
	----------------- Step 1655000 ----- CPU = 4655.7942 (sec) ----------------
	-TotEng = -3413.1949 KinEng = 667.8604 Temp = 308.3303
	-PotEng = -4081.0553 E_bond = 0.0169 E_angle = 3.2505
	-E_dihed = 0.7321 E_impro = 0.0000 E_vdwl = 785.1410
	-E_coul = 14614.7520 E_long = -19484.9479 Press = 64.7457
	-Volume = 10951.5436
	+ 2 1.09003 2.81705e-07
	+ 4 0.94503 0
	+ 5 1.00003 3.97376e-06
	+ 6 109.47 0.000372311
	+---------------- Step 1655000 ----- CPU = 5452.6973 (sec) ----------------
	+TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841
	+PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774
	+E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188
	+E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044
	+Volume = 11164.7355
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 1.08994 2.89273e-07
	- 4 0.944947 8.88178e-16
	- 5 0.999944 4.20528e-06
	- 6 109.47 0.000388057
	----------------- Step 1660000 ----- CPU = 4669.8431 (sec) ----------------
	-TotEng = -3357.2710 KinEng = 661.1544 Temp = 305.2343
	-PotEng = -4018.4254 E_bond = 0.0237 E_angle = 2.8703
	-E_dihed = 0.0480 E_impro = 0.0000 E_vdwl = 770.9074
	-E_coul = 14689.6606 E_long = -19481.9354 Press = -182.3074
	-Volume = 11181.2800
	+ 2 1.08999 1.89659e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.04935e-06
	+ 6 109.47 0.000502659
	+---------------- Step 1660000 ----- CPU = 5469.5618 (sec) ----------------
	+TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413
	+PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254
	+E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963
	+E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568
	+Volume = 11175.5936
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 1.08997 3.17595e-07
	- 4 0.944972 0
	- 5 0.999971 4.47599e-06
	- 6 109.47 0.00040005
	----------------- Step 1665000 ----- CPU = 4684.3503 (sec) ----------------
	-TotEng = -3290.8238 KinEng = 682.5859 Temp = 315.1286
	-PotEng = -3973.4097 E_bond = 1.4645 E_angle = 2.5331
	-E_dihed = 0.3633 E_impro = 0.0000 E_vdwl = 739.0573
	-E_coul = 14765.4604 E_long = -19482.2883 Press = -192.7363
	-Volume = 11144.8678
	+ 2 1.09004 6.92594e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.61998e-06
	+ 6 109.47 0.000430491
	+---------------- Step 1665000 ----- CPU = 5486.0906 (sec) ----------------
	+TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895
	+PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766
	+E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917
	+E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795
	+Volume = 10853.4253
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 1.09005 1.61569e-06
	- 4 0.945046 0
	- 5 1.00005 8.28858e-06
	- 6 109.47 0.000686149
	----------------- Step 1670000 ----- CPU = 4698.7905 (sec) ----------------
	-TotEng = -3338.4065 KinEng = 653.5396 Temp = 301.7188
	-PotEng = -3991.9462 E_bond = 0.1518 E_angle = 2.3562
	-E_dihed = 0.3791 E_impro = 0.0000 E_vdwl = 754.8605
	-E_coul = 14732.7344 E_long = -19482.4282 Press = 38.9052
	-Volume = 10891.9910
	+ 2 1.08994 2.264e-06
	+ 4 0.944948 0
	+ 5 0.999945 7.9858e-06
	+ 6 109.47 0.000803941
	+---------------- Step 1670000 ----- CPU = 5502.6239 (sec) ----------------
	+TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574
	+PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387
	+E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472
	+E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455
	+Volume = 11040.5400
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 1.09007 5.0485e-07
	- 4 0.945056 0
	- 5 1.00006 4.88526e-06
	- 6 109.47 0.000408561
	----------------- Step 1675000 ----- CPU = 4713.2087 (sec) ----------------
	-TotEng = -3374.5567 KinEng = 655.1773 Temp = 302.4749
	-PotEng = -4029.7340 E_bond = 0.0156 E_angle = 2.5254
	-E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 757.8761
	-E_coul = 14692.8803 E_long = -19483.1818 Press = -204.3362
	-Volume = 10907.9842
	+ 2 1.08992 3.14603e-06
	+ 4 0.944935 0
	+ 5 0.999931 7.92925e-06
	+ 6 109.47 0.000980641
	+---------------- Step 1675000 ----- CPU = 5519.0159 (sec) ----------------
	+TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773
	+PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644
	+E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136
	+Volume = 11360.0837
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 1.09004 1.35359e-06
	- 4 0.945034 0
	- 5 1.00004 1.11494e-05
	- 6 109.47 0.000898199
	----------------- Step 1680000 ----- CPU = 4727.7515 (sec) ----------------
	-TotEng = -3431.1366 KinEng = 630.2430 Temp = 290.9635
	-PotEng = -4061.3797 E_bond = 0.5950 E_angle = 2.8306
	-E_dihed = 0.6062 E_impro = 0.0000 E_vdwl = 744.1418
	-E_coul = 14674.3642 E_long = -19483.9175 Press = -743.6477
	-Volume = 10996.6540
	+ 2 1.0899 8.03754e-06
	+ 4 0.944921 0
	+ 5 0.999909 1.49938e-05
	+ 6 109.47 0.00150115
	+---------------- Step 1680000 ----- CPU = 5535.8695 (sec) ----------------
	+TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556
	+PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299
	+E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534
	+E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517
	+Volume = 10761.4015
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 1.09008 1.9434e-06
	- 4 0.945069 0
	- 5 1.00007 9.83064e-06
	- 6 109.47 0.000865948
	----------------- Step 1685000 ----- CPU = 4742.5690 (sec) ----------------
	-TotEng = -3374.6342 KinEng = 654.4120 Temp = 302.1215
	-PotEng = -4029.0462 E_bond = 0.4666 E_angle = 3.5082
	-E_dihed = 0.2306 E_impro = 0.0000 E_vdwl = 801.9791
	-E_coul = 14649.4043 E_long = -19484.6350 Press = 1006.8516
	-Volume = 10847.8652
	+ 2 1.08996 6.92927e-07
	+ 4 0.944968 0
	+ 5 0.999967 5.05891e-06
	+ 6 109.47 0.000604083
	+---------------- Step 1685000 ----- CPU = 5552.9975 (sec) ----------------
	+TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210
	+PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300
	+E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318
	+E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336
	+Volume = 10970.2124
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 1.09005 2.14586e-06
	- 4 0.945046 0
	- 5 1.00005 9.05906e-06
	- 6 109.47 0.000812761
	----------------- Step 1690000 ----- CPU = 4757.1379 (sec) ----------------
	-TotEng = -3368.9430 KinEng = 664.2007 Temp = 306.6407
	-PotEng = -4033.1437 E_bond = 0.0652 E_angle = 3.3726
	-E_dihed = 0.3019 E_impro = 0.0000 E_vdwl = 819.4524
	-E_coul = 14629.1042 E_long = -19485.4400 Press = 1310.2237
	-Volume = 10764.5877
	+ 2 1.08988 9.79175e-08
	+ 4 0.944898 0
	+ 5 0.999893 3.8306e-06
	+ 6 109.47 0.000342142
	+---------------- Step 1690000 ----- CPU = 5570.2619 (sec) ----------------
	+TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107
	+PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506
	+E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471
	+E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214
	+Volume = 11006.1469
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 1.08993 3.00226e-07
	- 4 0.944937 0
	- 5 0.999934 4.55749e-06
	- 6 109.47 0.000426749
	----------------- Step 1695000 ----- CPU = 4771.6101 (sec) ----------------
	-TotEng = -3363.0720 KinEng = 636.0498 Temp = 293.6443
	-PotEng = -3999.1217 E_bond = 0.3613 E_angle = 2.1938
	-E_dihed = 0.1694 E_impro = 0.0000 E_vdwl = 776.3813
	-E_coul = 14703.8016 E_long = -19482.0290 Press = 801.7068
	-Volume = 10743.1212
	+ 2 1.09005 7.50785e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.99856e-06
	+ 6 109.47 0.000382041
	+---------------- Step 1695000 ----- CPU = 5586.6946 (sec) ----------------
	+TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118
	+PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142
	+E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489
	+E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959
	+Volume = 10977.5415
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 1.08996 1.90008e-06
	- 4 0.944968 1.33227e-15
	- 5 0.999967 8.07191e-06
	- 6 109.47 0.000588719
	----------------- Step 1700000 ----- CPU = 4785.9633 (sec) ----------------
	-TotEng = -3443.7704 KinEng = 642.7373 Temp = 296.7317
	-PotEng = -4086.5077 E_bond = 1.1723 E_angle = 3.3485
	-E_dihed = 0.4445 E_impro = 0.0000 E_vdwl = 817.1433
	-E_coul = 14577.6445 E_long = -19486.2608 Press = 454.2840
	-Volume = 10969.3904
	+ 2 1.08997 2.49369e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.79408e-06
	+ 6 109.47 0.000383079
	+---------------- Step 1700000 ----- CPU = 5602.9011 (sec) ----------------
	+TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885
	+PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082
	+E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474
	+Volume = 11084.0472
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 1.09009 1.83098e-07
	- 4 0.945082 0
	- 5 1.00009 4.28945e-06
	- 6 109.47 0.000384365
	----------------- Step 1705000 ----- CPU = 4799.9139 (sec) ----------------
	-TotEng = -3365.3962 KinEng = 662.2834 Temp = 305.7555
	-PotEng = -4027.6796 E_bond = 0.9708 E_angle = 3.5459
	-E_dihed = 1.5119 E_impro = 0.0000 E_vdwl = 752.8457
	-E_coul = 14700.0511 E_long = -19486.6051 Press = -282.8540
	-Volume = 11008.8099
	+ 2 1.09005 4.38484e-06
	+ 4 0.945046 1.55431e-15
	+ 5 1.00005 1.06519e-05
	+ 6 109.47 0.00133653
	+---------------- Step 1705000 ----- CPU = 5619.6152 (sec) ----------------
	+TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778
	+PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077
	+E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702
	+E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253
	+Volume = 10966.9251
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 1.09007 1.29402e-06
	- 4 0.94506 0
	- 5 1.00006 5.00246e-06
	- 6 109.47 0.000577373
	----------------- Step 1710000 ----- CPU = 4814.2150 (sec) ----------------
	-TotEng = -3307.5979 KinEng = 709.7710 Temp = 327.6791
	-PotEng = -4017.3689 E_bond = 0.3142 E_angle = 2.4658
	-E_dihed = 1.5972 E_impro = 0.0000 E_vdwl = 713.9816
	-E_coul = 14746.4590 E_long = -19482.1867 Press = -1348.2595
	-Volume = 11220.1502
	+ 2 1.09006 5.85836e-07
	+ 4 0.945051 0
	+ 5 1.00005 4.44423e-06
	+ 6 109.47 0.000396605
	+---------------- Step 1710000 ----- CPU = 5636.5848 (sec) ----------------
	+TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392
	+PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112
	+E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184
	+E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364
	+Volume = 11174.8968
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 1.08994 1.0393e-05
	- 4 0.944951 0
	- 5 0.99995 2.02057e-05
	- 6 109.47 0.00188521
	----------------- Step 1715000 ----- CPU = 4828.2929 (sec) ----------------
	-TotEng = -3324.5831 KinEng = 653.3563 Temp = 301.6342
	-PotEng = -3977.9394 E_bond = 0.9107 E_angle = 2.6928
	-E_dihed = 0.2071 E_impro = 0.0000 E_vdwl = 734.1723
	-E_coul = 14767.8385 E_long = -19483.7607 Press = -103.5392
	-Volume = 11078.2568
	+ 2 1.08994 1.52153e-06
	+ 4 0.944947 0
	+ 5 0.999945 7.4658e-06
	+ 6 109.47 0.000614895
	+---------------- Step 1715000 ----- CPU = 5654.0540 (sec) ----------------
	+TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130
	+PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543
	+E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016
	+E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399
	+Volume = 11052.4014
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 1.08997 1.39305e-06
	- 4 0.944975 0
	- 5 0.999974 7.80768e-06
	- 6 109.47 0.000712235
	----------------- Step 1720000 ----- CPU = 4842.5864 (sec) ----------------
	-TotEng = -3358.3401 KinEng = 677.8032 Temp = 312.9206
	-PotEng = -4036.1433 E_bond = 0.7141 E_angle = 4.7043
	-E_dihed = 1.1353 E_impro = 0.0000 E_vdwl = 739.3786
	-E_coul = 14700.6051 E_long = -19482.6807 Press = -794.2820
	-Volume = 11191.7514
	+ 2 1.08999 2.08567e-08
	+ 4 0.944987 0
	+ 5 0.999987 3.4224e-06
	+ 6 109.47 0.000362509
	+---------------- Step 1720000 ----- CPU = 5670.3589 (sec) ----------------
	+TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284
	+PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037
	+E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006
	+E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806
	+Volume = 11090.8893
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 1.09018 5.52202e-08
	- 4 0.945158 1.77636e-15
	- 5 1.00017 3.86768e-06
	- 6 109.47 0.000394834
	----------------- Step 1725000 ----- CPU = 4857.0414 (sec) ----------------
	-TotEng = -3305.6746 KinEng = 661.0525 Temp = 305.1873
	-PotEng = -3966.7270 E_bond = 0.2571 E_angle = 4.2582
	-E_dihed = 0.4244 E_impro = 0.0000 E_vdwl = 689.4273
	-E_coul = 14823.3615 E_long = -19484.4555 Press = -884.4486
	-Volume = 10916.4613
	+ 2 1.09007 1.1969e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.39593e-06
	+ 6 109.47 0.000429917
	+---------------- Step 1725000 ----- CPU = 5686.9346 (sec) ----------------
	+TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707
	+PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172
	+E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664
	+E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450
	+Volume = 11082.2776
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 1.08993 7.55133e-07
	- 4 0.94494 0
	- 5 0.999937 5.28588e-06
	- 6 109.47 0.000490189
	----------------- Step 1730000 ----- CPU = 4871.9302 (sec) ----------------
	-TotEng = -3363.1201 KinEng = 653.2361 Temp = 301.5787
	-PotEng = -4016.3562 E_bond = 0.0002 E_angle = 3.1566
	-E_dihed = 0.1098 E_impro = 0.0000 E_vdwl = 719.0189
	-E_coul = 14745.5786 E_long = -19484.2203 Press = -1282.4724
	-Volume = 11306.0787
	+ 2 1.09007 5.55337e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.18106e-06
	+ 6 109.47 0.000438413
	+---------------- Step 1730000 ----- CPU = 5703.4867 (sec) ----------------
	+TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390
	+PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496
	+E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095
	+E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635
	+Volume = 11095.0362
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 1.09003 1.35639e-06
	- 4 0.945025 0
	- 5 1.00003 7.05167e-06
	- 6 109.47 0.000765068
	----------------- Step 1735000 ----- CPU = 4886.8822 (sec) ----------------
	-TotEng = -3447.3306 KinEng = 637.6378 Temp = 294.3775
	-PotEng = -4084.9685 E_bond = 0.0454 E_angle = 2.2345
	-E_dihed = 0.2267 E_impro = 0.0000 E_vdwl = 836.7541
	-E_coul = 14560.4366 E_long = -19484.6657 Press = 1069.1113
	-Volume = 10809.4175
	+ 2 1.09002 7.13017e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.89565e-06
	+ 6 109.47 0.000427731
	+---------------- Step 1735000 ----- CPU = 5719.8825 (sec) ----------------
	+TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818
	+PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620
	+E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188
	+Volume = 10850.0710
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 1.09003 5.04354e-07
	- 4 0.945025 0
	- 5 1.00003 7.5043e-06
	- 6 109.47 0.00055039
	----------------- Step 1740000 ----- CPU = 4901.3152 (sec) ----------------
	-TotEng = -3324.2021 KinEng = 673.8286 Temp = 311.0856
	-PotEng = -3998.0307 E_bond = 0.3475 E_angle = 3.0122
	-E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 728.0557
	-E_coul = 14753.8096 E_long = -19483.3348 Press = -681.5370
	-Volume = 11119.7568
	+ 2 1.08998 6.74883e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.97946e-06
	+ 6 109.47 0.000417789
	+---------------- Step 1740000 ----- CPU = 5736.0392 (sec) ----------------
	+TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526
	+PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500
	+E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758
	+E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663
	+Volume = 11129.0868
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 1.09003 4.4652e-07
	- 4 0.945023 1.11022e-15
	- 5 1.00002 6.01128e-06
	- 6 109.47 0.000512591
	----------------- Step 1745000 ----- CPU = 4915.8138 (sec) ----------------
	-TotEng = -3466.1167 KinEng = 626.9917 Temp = 289.4624
	-PotEng = -4093.1083 E_bond = 1.4402 E_angle = 5.2444
	-E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 789.5359
	-E_coul = 14595.1676 E_long = -19484.8790 Press = -21.5636
	-Volume = 10751.4768
	+ 2 1.08996 2.18468e-06
	+ 4 0.944962 0
	+ 5 0.99996 1.08054e-05
	+ 6 109.47 0.000862749
	+---------------- Step 1745000 ----- CPU = 5752.2330 (sec) ----------------
	+TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825
	+PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422
	+E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426
	+E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109
	+Volume = 11010.4970
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 1.08997 6.53326e-07
	- 4 0.944973 1.77636e-15
	- 5 0.999972 4.15134e-06
	- 6 109.47 0.000491841
	----------------- Step 1750000 ----- CPU = 4929.9730 (sec) ----------------
	-TotEng = -3403.2258 KinEng = 634.7765 Temp = 293.0564
	-PotEng = -4038.0023 E_bond = 0.5661 E_angle = 2.3251
	-E_dihed = 0.9613 E_impro = 0.0000 E_vdwl = 705.5769
	-E_coul = 14736.6260 E_long = -19484.0577 Press = -1304.6006
	-Volume = 10920.4761
	+ 2 1.08998 1.07232e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.36437e-06
	+ 6 109.47 0.000398183
	+---------------- Step 1750000 ----- CPU = 5768.8341 (sec) ----------------
	+TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020
	+PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601
	+E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547
	+E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329
	+Volume = 11221.9288
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 1.09006 3.61361e-07
	- 4 0.945052 6.66134e-16
	- 5 1.00006 7.20972e-06
	- 6 109.47 0.0004777
	----------------- Step 1755000 ----- CPU = 4942.9726 (sec) ----------------
	-TotEng = -3336.8316 KinEng = 644.5558 Temp = 297.5712
	-PotEng = -3981.3874 E_bond = 0.6125 E_angle = 3.4543
	-E_dihed = 0.4080 E_impro = 0.0000 E_vdwl = 765.9356
	-E_coul = 14733.9585 E_long = -19485.7562 Press = 445.1887
	-Volume = 10906.7937
	+ 2 1.08998 3.27564e-06
	+ 4 0.944985 0
	+ 5 0.999986 9.89407e-06
	+ 6 109.47 0.00101617
	+---------------- Step 1755000 ----- CPU = 5783.9727 (sec) ----------------
	+TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688
	+PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561
	+E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364
	+E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997
	+Volume = 11044.7354
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 1.09015 9.38882e-06
	- 4 0.945132 0
	- 5 1.00014 1.60403e-05
	- 6 109.47 0.00148918
	----------------- Step 1760000 ----- CPU = 4955.9107 (sec) ----------------
	-TotEng = -3369.8868 KinEng = 652.6754 Temp = 301.3198
	-PotEng = -4022.5623 E_bond = 0.0122 E_angle = 2.0400
	-E_dihed = 0.0557 E_impro = 0.0000 E_vdwl = 714.2931
	-E_coul = 14745.5074 E_long = -19484.4706 Press = -972.9988
	-Volume = 10928.6546
	+ 2 1.09 1.03363e-06
	+ 4 0.945 0
	+ 5 1 7.95514e-06
	+ 6 109.47 0.000463175
	+---------------- Step 1760000 ----- CPU = 5799.5873 (sec) ----------------
	+TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520
	+PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126
	+E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970
	+E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460
	+Volume = 11099.2328
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 1.09009 5.44531e-07
	- 4 0.945074 0
	- 5 1.00008 4.86155e-06
	- 6 109.47 0.000404954
	----------------- Step 1765000 ----- CPU = 4968.6006 (sec) ----------------
	-TotEng = -3379.1406 KinEng = 672.6396 Temp = 310.5367
	-PotEng = -4051.7801 E_bond = 0.3176 E_angle = 2.2716
	-E_dihed = 0.2049 E_impro = 0.0000 E_vdwl = 806.4285
	-E_coul = 14623.0452 E_long = -19484.0480 Press = 714.5387
	-Volume = 10851.6046
	+ 2 1.08986 1.47907e-06
	+ 4 0.944874 0
	+ 5 0.999869 8.19804e-06
	+ 6 109.47 0.000679884
	+---------------- Step 1765000 ----- CPU = 5815.0504 (sec) ----------------
	+TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131
	+PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042
	+E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845
	+E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088
	+Volume = 11140.1593
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 1.09008 7.06844e-07
	- 4 0.945073 0
	- 5 1.00008 6.56054e-06
	- 6 109.47 0.000711405
	----------------- Step 1770000 ----- CPU = 4981.7412 (sec) ----------------
	-TotEng = -3380.1217 KinEng = 638.4754 Temp = 294.7641
	-PotEng = -4018.5971 E_bond = 0.1659 E_angle = 3.2386
	-E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 742.0700
	-E_coul = 14723.1229 E_long = -19487.4266 Press = 188.9520
	-Volume = 10651.2404
	+ 2 1.08987 9.44985e-08
	+ 4 0.944888 0
	+ 5 0.999883 4.22915e-06
	+ 6 109.47 0.000357353
	+---------------- Step 1770000 ----- CPU = 5830.4151 (sec) ----------------
	+TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173
	+PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248
	+E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435
	+E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765
	+Volume = 11022.2376
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 1.09 1.85589e-07
	- 4 0.945003 0
	- 5 1 3.86163e-06
	- 6 109.47 0.000368043
	----------------- Step 1775000 ----- CPU = 4995.1925 (sec) ----------------
	-TotEng = -3454.3140 KinEng = 611.3817 Temp = 282.2558
	-PotEng = -4065.6957 E_bond = 0.3248 E_angle = 3.2058
	-E_dihed = 0.0936 E_impro = 0.0000 E_vdwl = 754.9322
	-E_coul = 14660.9396 E_long = -19485.1916 Press = -791.5988
	-Volume = 11134.6055
	+ 2 1.09004 1.11338e-06
	+ 4 0.945037 0
	+ 5 1.00004 8.09155e-06
	+ 6 109.47 0.00057272
	+---------------- Step 1775000 ----- CPU = 5845.6413 (sec) ----------------
	+TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576
	+PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612
	+E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033
	+Volume = 10932.3064
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 1.09 8.18844e-07
	- 4 0.944999 0
	- 5 1 5.20553e-06
	- 6 109.47 0.000421997
	----------------- Step 1780000 ----- CPU = 5009.1578 (sec) ----------------
	-TotEng = -3339.9748 KinEng = 656.7673 Temp = 303.2089
	-PotEng = -3996.7421 E_bond = 0.5133 E_angle = 1.8292
	-E_dihed = 1.1531 E_impro = 0.0000 E_vdwl = 757.0002
	-E_coul = 14727.8233 E_long = -19485.0612 Press = 366.9222
	-Volume = 10771.5830
	+ 2 1.08996 1.76404e-06
	+ 4 0.944969 0
	+ 5 0.999967 8.86661e-06
	+ 6 109.47 0.000813069
	+---------------- Step 1780000 ----- CPU = 5861.6296 (sec) ----------------
	+TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400
	+PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561
	+E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123
	+Volume = 10745.0369
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 1.08985 7.31693e-07
	- 4 0.944872 0
	- 5 0.999866 5.16349e-06
	- 6 109.47 0.000462555
	----------------- Step 1785000 ----- CPU = 5023.1926 (sec) ----------------
	-TotEng = -3421.4677 KinEng = 633.1509 Temp = 292.3060
	-PotEng = -4054.6186 E_bond = 0.0098 E_angle = 2.4302
	-E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 779.0162
	-E_coul = 14647.2667 E_long = -19483.5743 Press = 294.7545
	-Volume = 10799.0047
	+ 2 1.09 1.77955e-06
	+ 4 0.945001 0
	+ 5 1 4.03012e-06
	+ 6 109.47 0.000419718
	+---------------- Step 1785000 ----- CPU = 5878.7633 (sec) ----------------
	+TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357
	+PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034
	+E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209
	+E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782
	+Volume = 10722.0020
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 1.09007 1.4994e-06
	- 4 0.94506 0
	- 5 1.00006 5.68048e-06
	- 6 109.47 0.000439695
	----------------- Step 1790000 ----- CPU = 5038.1217 (sec) ----------------
	-TotEng = -3368.9502 KinEng = 658.4899 Temp = 304.0042
	-PotEng = -4027.4401 E_bond = 0.0061 E_angle = 3.8251
	-E_dihed = 0.2731 E_impro = 0.0000 E_vdwl = 760.2808
	-E_coul = 14692.9300 E_long = -19484.7553 Press = -220.0670
	-Volume = 10986.1499
	+ 2 1.09 5.23253e-07
	+ 4 0.945002 0
	+ 5 1 6.66024e-06
	+ 6 109.47 0.000541931
	+---------------- Step 1790000 ----- CPU = 5895.4977 (sec) ----------------
	+TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841
	+PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997
	+E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075
	+E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666
	+Volume = 10889.9420
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 1.0901 6.67999e-07
	- 4 0.945085 0
	- 5 1.00009 4.09607e-06
	- 6 109.47 0.000380793
	----------------- Step 1795000 ----- CPU = 5052.7916 (sec) ----------------
	-TotEng = -3361.4571 KinEng = 639.0722 Temp = 295.0397
	-PotEng = -4000.5294 E_bond = 0.7486 E_angle = 2.9232
	-E_dihed = 0.3991 E_impro = 0.0000 E_vdwl = 741.6103
	-E_coul = 14738.6628 E_long = -19484.8733 Press = -216.2917
	-Volume = 10875.8906
	+ 2 1.08992 2.60726e-07
	+ 4 0.944928 0
	+ 5 0.999925 4.2492e-06
	+ 6 109.47 0.00042438
	+---------------- Step 1795000 ----- CPU = 5912.0371 (sec) ----------------
	+TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764
	+PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665
	+E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973
	+E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644
	+Volume = 10988.7096
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 1.09004 6.78669e-07
	- 4 0.945032 0
	- 5 1.00003 5.05775e-06
	- 6 109.47 0.000383948
	----------------- Step 1800000 ----- CPU = 5066.8075 (sec) ----------------
	-TotEng = -3404.6618 KinEng = 634.7805 Temp = 293.0583
	-PotEng = -4039.4423 E_bond = 0.0102 E_angle = 3.5365
	-E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 803.1576
	-E_coul = 14636.2304 E_long = -19482.9182 Press = 1048.6750
	-Volume = 10709.6792
	+ 2 1.08988 3.96892e-07
	+ 4 0.944899 0
	+ 5 0.999894 4.45078e-06
	+ 6 109.47 0.000401013
	+---------------- Step 1800000 ----- CPU = 5928.4269 (sec) ----------------
	+TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700
	+PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028
	+E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051
	+E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946
	+Volume = 10884.8555
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 1.09003 1.02879e-07
	- 4 0.945028 0
	- 5 1.00003 3.64811e-06
	- 6 109.47 0.000342222
	----------------- Step 1805000 ----- CPU = 5081.1461 (sec) ----------------
	-TotEng = -3357.7123 KinEng = 644.4911 Temp = 297.5414
	-PotEng = -4002.2033 E_bond = 0.3321 E_angle = 3.3939
	-E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 694.5845
	-E_coul = 14783.5211 E_long = -19484.6173 Press = -1306.5125
	-Volume = 10995.8326
	+ 2 1.09 1.25621e-06
	+ 4 0.945004 0
	+ 5 1 6.91303e-06
	+ 6 109.47 0.000634028
	+---------------- Step 1805000 ----- CPU = 5945.1219 (sec) ----------------
	+TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630
	+PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768
	+E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756
	+E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757
	+Volume = 10655.1499
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 1.08997 4.57549e-06
	- 4 0.944977 0
	- 5 0.999977 6.69516e-06
	- 6 109.47 0.000678394
	----------------- Step 1810000 ----- CPU = 5094.8790 (sec) ----------------
	-TotEng = -3405.6841 KinEng = 655.7595 Temp = 302.7437
	-PotEng = -4061.4436 E_bond = 0.4998 E_angle = 3.6473
	-E_dihed = 0.3610 E_impro = 0.0000 E_vdwl = 816.6740
	-E_coul = 14604.1034 E_long = -19486.7291 Press = 574.8257
	-Volume = 11093.9283
	+ 2 1.09006 2.62736e-07
	+ 4 0.945049 0
	+ 5 1.00005 1.00204e-05
	+ 6 109.47 0.000612857
	+---------------- Step 1810000 ----- CPU = 5962.0497 (sec) ----------------
	+TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530
	+PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156
	+E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098
	+E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304
	+Volume = 10976.1039
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 1.09001 1.5272e-07
	- 4 0.945006 0
	- 5 1.00001 4.88381e-06
	- 6 109.47 0.00036497
	----------------- Step 1815000 ----- CPU = 5108.7103 (sec) ----------------
	-TotEng = -3346.5889 KinEng = 685.8368 Temp = 316.6294
	-PotEng = -4032.4256 E_bond = 1.4113 E_angle = 5.5000
	-E_dihed = 1.2669 E_impro = 0.0000 E_vdwl = 792.7335
	-E_coul = 14650.5447 E_long = -19483.8819 Press = 612.0893
	-Volume = 11079.0563
	+ 2 1.08999 1.27949e-06
	+ 4 0.944991 0
	+ 5 0.999991 6.11899e-06
	+ 6 109.47 0.000686756
	+---------------- Step 1815000 ----- CPU = 5978.7587 (sec) ----------------
	+TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251
	+PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867
	+E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191
	+E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560
	+Volume = 10943.6381
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 1.09011 2.28907e-06
	- 4 0.945096 0
	- 5 1.0001 1.11422e-05
	- 6 109.47 0.000981155
	----------------- Step 1820000 ----- CPU = 5122.4749 (sec) ----------------
	-TotEng = -3433.0537 KinEng = 624.8881 Temp = 288.4913
	-PotEng = -4057.9417 E_bond = 0.4235 E_angle = 5.5723
	-E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 753.7971
	-E_coul = 14669.3827 E_long = -19487.5975 Press = -463.7163
	-Volume = 10875.2026
	+ 2 1.08995 3.48646e-07
	+ 4 0.944957 0
	+ 5 0.999955 3.85546e-06
	+ 6 109.47 0.000480553
	+---------------- Step 1820000 ----- CPU = 5995.5887 (sec) ----------------
	+TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380
	+PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375
	+E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131
	+Volume = 11102.7925
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 1.08998 6.08376e-06
	- 4 0.944982 0
	- 5 0.999981 8.37986e-06
	- 6 109.47 0.00112868
	----------------- Step 1825000 ----- CPU = 5136.6265 (sec) ----------------
	-TotEng = -3301.3380 KinEng = 690.6842 Temp = 318.8673
	-PotEng = -3992.0222 E_bond = 0.3562 E_angle = 6.4909
	-E_dihed = 0.1945 E_impro = 0.0000 E_vdwl = 762.7149
	-E_coul = 14724.2205 E_long = -19485.9992 Press = 363.1317
	-Volume = 10874.5701
	+ 2 1.09006 1.31446e-06
	+ 4 0.945055 0
	+ 5 1.00006 6.05804e-06
	+ 6 109.47 0.000682693
	+---------------- Step 1825000 ----- CPU = 6012.2641 (sec) ----------------
	+TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243
	+PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661
	+E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429
	+E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156
	+Volume = 11023.6635
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 1.09004 5.79593e-07
	- 4 0.945037 0
	- 5 1.00004 4.63178e-06
	- 6 109.47 0.000440477
	----------------- Step 1830000 ----- CPU = 5151.3352 (sec) ----------------
	-TotEng = -3318.6746 KinEng = 659.6606 Temp = 304.5447
	-PotEng = -3978.3352 E_bond = 0.8336 E_angle = 5.5911
	-E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 793.6874
	-E_coul = 14703.3441 E_long = -19482.6180 Press = 645.4031
	-Volume = 10995.3137
	+ 2 1.08983 2.21011e-07
	+ 4 0.944854 0
	+ 5 0.999847 4.77762e-06
	+ 6 109.47 0.000369298
	+---------------- Step 1830000 ----- CPU = 6028.0816 (sec) ----------------
	+TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648
	+PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066
	+E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851
	+E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118
	+Volume = 11017.5185
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 1.09014 5.02054e-06
	- 4 0.945121 2.9976e-15
	- 5 1.00013 1.08207e-05
	- 6 109.47 0.00090647
	----------------- Step 1835000 ----- CPU = 5165.9182 (sec) ----------------
	-TotEng = -3362.9353 KinEng = 638.0171 Temp = 294.5525
	-PotEng = -4000.9524 E_bond = 0.0220 E_angle = 5.3871
	-E_dihed = 0.6210 E_impro = 0.0000 E_vdwl = 763.0653
	-E_coul = 14711.9482 E_long = -19481.9960 Press = 319.3203
	-Volume = 10810.6150
	+ 2 1.09001 2.43208e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.15208e-05
	+ 6 109.47 0.000821637
	+---------------- Step 1835000 ----- CPU = 6044.0064 (sec) ----------------
	+TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668
	+PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146
	+E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867
	+E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133
	+Volume = 11203.8240
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 1.08997 3.70942e-06
	- 4 0.944975 0
	- 5 0.999975 8.27734e-06
	- 6 109.47 0.00104519
	----------------- Step 1840000 ----- CPU = 5180.2824 (sec) ----------------
	-TotEng = -3411.6898 KinEng = 676.8836 Temp = 312.4960
	-PotEng = -4088.5733 E_bond = 0.1392 E_angle = 3.0473
	-E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 808.6720
	-E_coul = 14581.8773 E_long = -19482.8940 Press = 333.7169
	-Volume = 10913.9027
	+ 2 1.08995 4.30937e-07
	+ 4 0.944953 0
	+ 5 0.999951 3.72893e-06
	+ 6 109.47 0.000406812
	+---------------- Step 1840000 ----- CPU = 6060.0690 (sec) ----------------
	+TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574
	+PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501
	+E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669
	+E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637
	+Volume = 10905.7448
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 1.09005 4.29023e-07
	- 4 0.945045 0
	- 5 1.00005 7.29178e-06
	- 6 109.47 0.000606024
	----------------- Step 1845000 ----- CPU = 5194.1264 (sec) ----------------
	-TotEng = -3374.3324 KinEng = 629.1108 Temp = 290.4408
	-PotEng = -4003.4431 E_bond = 0.1857 E_angle = 2.6770
	-E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 757.9989
	-E_coul = 14718.2109 E_long = -19483.3262 Press = -136.9271
	-Volume = 11004.9976
	+ 2 1.09004 6.33884e-07
	+ 4 0.945034 0
	+ 5 1.00004 5.3521e-06
	+ 6 109.47 0.000372944
	+---------------- Step 1845000 ----- CPU = 6076.1456 (sec) ----------------
	+TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049
	+PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315
	+E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843
	+E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105
	+Volume = 11102.0644
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 1.09001 9.37994e-07
	- 4 0.945008 0
	- 5 1.00001 3.87548e-06
	- 6 109.47 0.000395012
	----------------- Step 1850000 ----- CPU = 5208.7347 (sec) ----------------
	-TotEng = -3435.0488 KinEng = 620.5380 Temp = 286.4830
	-PotEng = -4055.5868 E_bond = 0.0141 E_angle = 3.5219
	-E_dihed = 0.3479 E_impro = 0.0000 E_vdwl = 772.7475
	-E_coul = 14652.0423 E_long = -19484.2605 Press = -289.7650
	-Volume = 11169.7377
	+ 2 1.08995 2.08639e-06
	+ 4 0.94496 0
	+ 5 0.999958 6.7634e-06
	+ 6 109.47 0.000584975
	+---------------- Step 1850000 ----- CPU = 6093.1982 (sec) ----------------
	+TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751
	+PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423
	+E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717
	+E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660
	+Volume = 10664.1515
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 1.08994 8.77536e-07
	- 4 0.944952 0
	- 5 0.99995 6.05558e-06
	- 6 109.47 0.000465822
	----------------- Step 1855000 ----- CPU = 5222.8732 (sec) ----------------
	-TotEng = -3415.2948 KinEng = 685.0332 Temp = 316.2584
	-PotEng = -4100.3280 E_bond = 0.1929 E_angle = 2.6917
	-E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 849.2790
	-E_coul = 14532.1187 E_long = -19485.7164 Press = 1023.3612
	-Volume = 10931.9676
	-SHAKE stats (type/ave/delta) on step 1860000
	- 2 1.08996 5.89757e-07
	+ 2 1.08996 5.21857e-06
	4 0.944962 0
	- 5 0.99996 6.07721e-06
	- 6 109.47 0.000494298
	----------------- Step 1860000 ----- CPU = 5237.4481 (sec) ----------------
	-TotEng = -3386.8331 KinEng = 630.4440 Temp = 291.0563
	-PotEng = -4017.2772 E_bond = 0.4417 E_angle = 7.0185
	-E_dihed = 0.5199 E_impro = 0.0000 E_vdwl = 737.0043
	-E_coul = 14722.1444 E_long = -19484.4058 Press = -382.3846
	-Volume = 10885.9385
	+ 5 0.999962 7.40758e-06
	+ 6 109.47 0.000791414
	+---------------- Step 1855000 ----- CPU = 6109.7891 (sec) ----------------
	+TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784
	+PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663
	+E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488
	+E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877
	+Volume = 10844.5210
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.0901 2.34219e-07
	+ 4 0.94509 0
	+ 5 1.0001 3.52569e-06
	+ 6 109.47 0.000371641
	+---------------- Step 1860000 ----- CPU = 6126.6294 (sec) ----------------
	+TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496
	+PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360
	+E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429
	+E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484
	+Volume = 10986.1580
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 1.09008 2.95317e-06
	- 4 0.945066 0
	- 5 1.00007 7.68607e-06
	- 6 109.47 0.000558461
	----------------- Step 1865000 ----- CPU = 5251.3188 (sec) ----------------
	-TotEng = -3407.9961 KinEng = 666.2506 Temp = 307.5871
	-PotEng = -4074.2467 E_bond = 3.6779 E_angle = 4.2545
	-E_dihed = 0.0441 E_impro = 0.0000 E_vdwl = 797.5560
	-E_coul = 14602.8605 E_long = -19482.6396 Press = -35.9537
	-Volume = 11076.6351
	+ 2 1.08999 7.17351e-07
	+ 4 0.944991 0
	+ 5 0.999992 4.01057e-06
	+ 6 109.47 0.000355689
	+---------------- Step 1865000 ----- CPU = 6143.3333 (sec) ----------------
	+TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083
	+PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357
	+E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397
	+E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232
	+Volume = 10941.8669
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 1.08996 4.18956e-06
	- 4 0.944964 0
	- 5 0.999961 1.04968e-05
	- 6 109.47 0.00109302
	----------------- Step 1870000 ----- CPU = 5264.8793 (sec) ----------------
	-TotEng = -3368.7115 KinEng = 637.9094 Temp = 294.5028
	-PotEng = -4006.6209 E_bond = 3.4284 E_angle = 4.4089
	-E_dihed = 0.8932 E_impro = 0.0000 E_vdwl = 785.9227
	-E_coul = 14684.1941 E_long = -19485.4682 Press = 983.2359
	-Volume = 10781.2601
	+ 2 1.09011 2.1422e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.07853e-05
	+ 6 109.47 0.000947323
	+---------------- Step 1870000 ----- CPU = 6159.9869 (sec) ----------------
	+TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691
	+PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682
	+E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042
	+E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029
	+Volume = 11058.2497
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 1.09002 3.7979e-07
	- 4 0.945014 0
	- 5 1.00002 4.08479e-06
	- 6 109.47 0.000407553
	----------------- Step 1875000 ----- CPU = 5278.7400 (sec) ----------------
	-TotEng = -3330.3217 KinEng = 620.8641 Temp = 286.6335
	-PotEng = -3951.1857 E_bond = 0.4709 E_angle = 7.8433
	-E_dihed = 0.5759 E_impro = 0.0000 E_vdwl = 675.8961
	-E_coul = 14849.0903 E_long = -19485.0622 Press = -1386.8659
	-Volume = 11010.0297
	+ 2 1.08991 1.73846e-06
	+ 4 0.944921 0
	+ 5 0.999917 7.25156e-06
	+ 6 109.47 0.000606838
	+---------------- Step 1875000 ----- CPU = 6176.6931 (sec) ----------------
	+TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478
	+PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901
	+E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466
	+E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817
	+Volume = 10902.6465
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 1.09005 2.60431e-07
	- 4 0.94504 0
	- 5 1.00004 3.72418e-06
	- 6 109.47 0.000366564
	----------------- Step 1880000 ----- CPU = 5291.8822 (sec) ----------------
	-TotEng = -3349.6867 KinEng = 668.7660 Temp = 308.7484
	-PotEng = -4018.4527 E_bond = 2.1294 E_angle = 2.7268
	-E_dihed = 0.2520 E_impro = 0.0000 E_vdwl = 721.5723
	-E_coul = 14740.1434 E_long = -19485.2766 Press = -952.0941
	-Volume = 11253.9077
	+ 2 1.09013 8.91476e-07
	+ 4 0.945116 0
	+ 5 1.00012 6.1262e-06
	+ 6 109.47 0.000540984
	+---------------- Step 1880000 ----- CPU = 6192.3280 (sec) ----------------
	+TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098
	+PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380
	+E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586
	+E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422
	+Volume = 11050.7205
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 1.09008 4.58529e-07
	- 4 0.945068 0
	- 5 1.00007 4.95774e-06
	- 6 109.47 0.000382267
	----------------- Step 1885000 ----- CPU = 5304.6540 (sec) ----------------
	-TotEng = -3350.8942 KinEng = 638.7807 Temp = 294.9051
	-PotEng = -3989.6749 E_bond = 1.5071 E_angle = 3.7767
	-E_dihed = 0.4513 E_impro = 0.0000 E_vdwl = 686.0200
	-E_coul = 14802.4215 E_long = -19483.8515 Press = -1311.0412
	-Volume = 11027.5687
	+ 2 1.08987 1.53422e-06
	+ 4 0.944887 0
	+ 5 0.999881 6.36775e-06
	+ 6 109.47 0.000791479
	+---------------- Step 1885000 ----- CPU = 6207.6521 (sec) ----------------
	+TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028
	+PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976
	+E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246
	+E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236
	+Volume = 11051.9448
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 1.09 6.09717e-07
	- 4 0.944998 0
	- 5 1 5.58205e-06
	- 6 109.47 0.00049674
	----------------- Step 1890000 ----- CPU = 5317.5381 (sec) ----------------
	-TotEng = -3373.1680 KinEng = 641.8217 Temp = 296.3090
	-PotEng = -4014.9897 E_bond = 2.6632 E_angle = 4.9143
	-E_dihed = 0.5151 E_impro = 0.0000 E_vdwl = 728.0564
	-E_coul = 14735.1547 E_long = -19486.2933 Press = -1102.3883
	-Volume = 11149.8169
	+ 2 1.08994 4.18573e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.78189e-06
	+ 6 109.47 0.00033696
	+---------------- Step 1890000 ----- CPU = 6223.0229 (sec) ----------------
	+TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994
	+PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639
	+E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857
	+E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380
	+Volume = 11061.1946
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 1.08996 1.04012e-06
	- 4 0.944965 0
	- 5 0.999964 3.94789e-06
	- 6 109.47 0.000421782
	----------------- Step 1895000 ----- CPU = 5330.4704 (sec) ----------------
	-TotEng = -3411.7689 KinEng = 621.5865 Temp = 286.9670
	-PotEng = -4033.3554 E_bond = 1.7839 E_angle = 3.2601
	-E_dihed = 2.8985 E_impro = 0.0000 E_vdwl = 803.0763
	-E_coul = 14641.3542 E_long = -19485.7284 Press = 496.7113
	-Volume = 10941.8549
	+ 2 1.08987 1.4922e-06
	+ 4 0.944891 0
	+ 5 0.999882 1.28451e-05
	+ 6 109.47 0.00146332
	+---------------- Step 1895000 ----- CPU = 6238.5328 (sec) ----------------
	+TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634
	+PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705
	+E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722
	+E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993
	+Volume = 10806.0507
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 1.09016 7.21442e-07
	- 4 0.94514 0
	- 5 1.00015 5.85659e-06
	- 6 109.47 0.000483349
	----------------- Step 1900000 ----- CPU = 5343.2444 (sec) ----------------
	-TotEng = -3375.0505 KinEng = 634.3721 Temp = 292.8698
	-PotEng = -4009.4226 E_bond = 2.0685 E_angle = 4.9688
	-E_dihed = 0.2242 E_impro = 0.0000 E_vdwl = 677.3449
	-E_coul = 14788.8287 E_long = -19482.8577 Press = -1678.0357
	-Volume = 10815.3127
	+ 2 1.09008 8.6834e-07
	+ 4 0.945074 0
	+ 5 1.00008 4.53855e-06
	+ 6 109.47 0.000489074
	+---------------- Step 1900000 ----- CPU = 6253.7941 (sec) ----------------
	+TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477
	+PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136
	+E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091
	+E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044
	+Volume = 10875.7379
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 1.08991 1.07373e-05
	- 4 0.944921 0
	- 5 0.999917 1.24659e-05
	- 6 109.47 0.00119173
	----------------- Step 1905000 ----- CPU = 5357.0981 (sec) ----------------
	-TotEng = -3368.7289 KinEng = 675.2191 Temp = 311.7276
	-PotEng = -4043.9480 E_bond = 0.4206 E_angle = 4.9650
	-E_dihed = 0.2821 E_impro = 0.0000 E_vdwl = 839.1296
	-E_coul = 14593.9307 E_long = -19482.6761 Press = 1486.1303
	-Volume = 10810.4042
	+ 2 1.08994 7.93389e-06
	+ 4 0.944947 0
	+ 5 0.999946 1.37639e-05
	+ 6 109.47 0.00166694
	+---------------- Step 1905000 ----- CPU = 6270.3319 (sec) ----------------
	+TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628
	+PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370
	+E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692
	+E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921
	+Volume = 11015.3529
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 1.08994 3.3762e-07
	- 4 0.944948 0
	- 5 0.999946 4.14421e-06
	- 6 109.47 0.000369414
	----------------- Step 1910000 ----- CPU = 5370.8924 (sec) ----------------
	-TotEng = -3409.0695 KinEng = 632.1848 Temp = 291.8600
	-PotEng = -4041.2544 E_bond = 0.0932 E_angle = 5.0722
	-E_dihed = 0.5746 E_impro = 0.0000 E_vdwl = 751.8222
	-E_coul = 14687.9890 E_long = -19486.8055 Press = -632.2594
	-Volume = 10940.2133
	+ 2 1.09007 1.43417e-06
	+ 4 0.945058 0
	+ 5 1.00006 5.81662e-06
	+ 6 109.47 0.000523489
	+---------------- Step 1910000 ----- CPU = 6286.8705 (sec) ----------------
	+TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536
	+PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153
	+E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872
	+Volume = 11123.0896
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 1.09014 2.51477e-06
	- 4 0.945121 1.55431e-15
	- 5 1.00013 7.02829e-06
	- 6 109.47 0.000593885
	----------------- Step 1915000 ----- CPU = 5384.9132 (sec) ----------------
	-TotEng = -3355.3988 KinEng = 660.7472 Temp = 305.0463
	-PotEng = -4016.1460 E_bond = 0.2133 E_angle = 3.7848
	-E_dihed = 0.0967 E_impro = 0.0000 E_vdwl = 767.2311
	-E_coul = 14697.7438 E_long = -19485.2157 Press = 133.0769
	-Volume = 11059.1272
	+ 2 1.08996 5.58722e-07
	+ 4 0.944966 0
	+ 5 0.999965 5.29433e-06
	+ 6 109.47 0.000452085
	+---------------- Step 1915000 ----- CPU = 6303.5494 (sec) ----------------
	+TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868
	+PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956
	+E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092
	+E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715
	+Volume = 10881.7413
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 1.08993 3.25456e-07
	- 4 0.944942 0
	- 5 0.999939 4.396e-06
	- 6 109.47 0.000400003
	----------------- Step 1920000 ----- CPU = 5398.8787 (sec) ----------------
	-TotEng = -3377.0270 KinEng = 651.7306 Temp = 300.8836
	-PotEng = -4028.7576 E_bond = 0.1692 E_angle = 3.6862
	-E_dihed = 0.9777 E_impro = 0.0000 E_vdwl = 787.0803
	-E_coul = 14663.9307 E_long = -19484.6018 Press = -48.7692
	-Volume = 11195.9578
	+ 2 1.09005 7.57366e-07
	+ 4 0.945043 0
	+ 5 1.00005 9.5711e-06
	+ 6 109.47 0.000767171
	+---------------- Step 1920000 ----- CPU = 6320.0783 (sec) ----------------
	+TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151
	+PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224
	+E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256
	+E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939
	+Volume = 10949.2929
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 1.08994 1.58206e-06
	- 4 0.94495 0
	- 5 0.999947 6.82638e-06
	- 6 109.47 0.000567571
	----------------- Step 1925000 ----- CPU = 5412.7255 (sec) ----------------
	-TotEng = -3330.5806 KinEng = 676.6237 Temp = 312.3760
	-PotEng = -4007.2043 E_bond = 0.7316 E_angle = 5.7090
	-E_dihed = 0.6881 E_impro = 0.0000 E_vdwl = 711.6851
	-E_coul = 14758.7934 E_long = -19484.8114 Press = -908.8182
	-Volume = 10974.7110
	+ 2 1.09002 1.52038e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.05359e-06
	+ 6 109.47 0.000651483
	+---------------- Step 1925000 ----- CPU = 6336.5580 (sec) ----------------
	+TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962
	+PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999
	+E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140
	+E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891
	+Volume = 10745.6445
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 1.08998 1.68208e-06
	- 4 0.944978 0
	- 5 0.99998 8.93072e-06
	- 6 109.47 0.000732236
	----------------- Step 1930000 ----- CPU = 5426.9087 (sec) ----------------
	-TotEng = -3309.7585 KinEng = 659.2400 Temp = 304.3505
	-PotEng = -3968.9985 E_bond = 1.3587 E_angle = 5.0455
	-E_dihed = 0.8716 E_impro = 0.0000 E_vdwl = 791.0506
	-E_coul = 14717.4450 E_long = -19484.7699 Press = 722.4757
	-Volume = 11020.5224
	+ 2 1.08984 1.23337e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.77562e-06
	+ 6 109.47 0.000814399
	+---------------- Step 1930000 ----- CPU = 6353.0350 (sec) ----------------
	+TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686
	+PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277
	+E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669
	+E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180
	+Volume = 11168.1048
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 1.09011 1.39709e-06
	- 4 0.945093 0
	- 5 1.0001 6.12992e-06
	- 6 109.47 0.000469522
	----------------- Step 1935000 ----- CPU = 5440.8949 (sec) ----------------
	-TotEng = -3402.9929 KinEng = 663.8261 Temp = 306.4678
	-PotEng = -4066.8191 E_bond = 1.3106 E_angle = 3.7576
	-E_dihed = 0.9044 E_impro = 0.0000 E_vdwl = 768.2303
	-E_coul = 14644.7024 E_long = -19485.7244 Press = 331.9213
	-Volume = 10755.4356
	+ 2 1.08995 1.25021e-06
	+ 4 0.944961 0
	+ 5 0.999959 4.77259e-06
	+ 6 109.47 0.000463309
	+---------------- Step 1935000 ----- CPU = 6369.5929 (sec) ----------------
	+TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534
	+PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035
	+E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638
	+E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196
	+Volume = 10912.9067
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 1.08996 1.06102e-06
	- 4 0.944966 0
	- 5 0.999965 7.19005e-06
	- 6 109.47 0.000809974
	----------------- Step 1940000 ----- CPU = 5454.9401 (sec) ----------------
	-TotEng = -3427.4639 KinEng = 622.9298 Temp = 287.5872
	-PotEng = -4050.3936 E_bond = 0.4502 E_angle = 4.6098
	-E_dihed = 0.5629 E_impro = 0.0000 E_vdwl = 803.8313
	-E_coul = 14626.1393 E_long = -19485.9870 Press = 661.5645
	-Volume = 10831.2815
	+ 2 1.08985 4.22351e-06
	+ 4 0.944872 0
	+ 5 0.999865 7.52015e-06
	+ 6 109.47 0.000945212
	+---------------- Step 1940000 ----- CPU = 6386.1423 (sec) ----------------
	+TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038
	+PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040
	+E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413
	+E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720
	+Volume = 10912.6794
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 1.09006 3.6659e-07
	- 4 0.945053 0
	- 5 1.00006 4.54632e-06
	- 6 109.47 0.000363189
	----------------- Step 1945000 ----- CPU = 5468.9561 (sec) ----------------
	-TotEng = -3366.7597 KinEng = 656.5003 Temp = 303.0856
	-PotEng = -4023.2600 E_bond = 0.9070 E_angle = 2.9089
	-E_dihed = 0.1997 E_impro = 0.0000 E_vdwl = 779.1756
	-E_coul = 14677.3941 E_long = -19483.8452 Press = -12.0050
	-Volume = 11053.0776
	+ 2 1.0899 6.53382e-06
	+ 4 0.944912 0
	+ 5 0.999909 7.04324e-06
	+ 6 109.47 0.000917013
	+---------------- Step 1945000 ----- CPU = 6402.7808 (sec) ----------------
	+TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297
	+PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993
	+E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598
	+E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125
	+Volume = 11005.3980
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 1.08998 9.38815e-07
	- 4 0.944985 9.99201e-16
	- 5 0.999985 6.45664e-06
	- 6 109.47 0.00061544
	----------------- Step 1950000 ----- CPU = 5483.3166 (sec) ----------------
	-TotEng = -3415.2785 KinEng = 640.0082 Temp = 295.4718
	-PotEng = -4055.2867 E_bond = 0.0429 E_angle = 4.0148
	-E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 784.2248
	-E_coul = 14641.1768 E_long = -19485.1655 Press = 121.6114
	-Volume = 10964.5464
	+ 2 1.09007 2.43421e-06
	+ 4 0.945061 0
	+ 5 1.00007 7.30946e-06
	+ 6 109.47 0.000511481
	+---------------- Step 1950000 ----- CPU = 6419.7666 (sec) ----------------
	+TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125
	+PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856
	+E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918
	+E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662
	+Volume = 10830.1226
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 1.08994 7.1528e-07
	- 4 0.944951 0
	- 5 0.999948 5.12707e-06
	- 6 109.47 0.000508803
	----------------- Step 1955000 ----- CPU = 5497.5772 (sec) ----------------
	-TotEng = -3346.5461 KinEng = 655.0145 Temp = 302.3997
	-PotEng = -4001.5606 E_bond = 0.8464 E_angle = 3.3470
	-E_dihed = 1.2948 E_impro = 0.0000 E_vdwl = 715.5375
	-E_coul = 14762.2185 E_long = -19484.8049 Press = -555.7606
	-Volume = 11005.8621
	+ 2 1.08993 2.49985e-06
	+ 4 0.94494 0
	+ 5 0.999937 8.1225e-06
	+ 6 109.47 0.000683562
	+---------------- Step 1955000 ----- CPU = 6436.7159 (sec) ----------------
	+TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848
	+PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353
	+E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538
	+E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355
	+Volume = 10883.6712
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 1.08994 1.83799e-06
	- 4 0.944947 0
	- 5 0.999945 9.77087e-06
	- 6 109.47 0.000948627
	----------------- Step 1960000 ----- CPU = 5512.7479 (sec) ----------------
	-TotEng = -3413.5424 KinEng = 647.1064 Temp = 298.7488
	-PotEng = -4060.6488 E_bond = 0.2140 E_angle = 3.2242
	-E_dihed = 0.3145 E_impro = 0.0000 E_vdwl = 825.2697
	-E_coul = 14596.8908 E_long = -19486.5621 Press = 1017.5755
	-Volume = 10883.2568
	+ 2 1.08996 1.34713e-06
	+ 4 0.944967 0
	+ 5 0.999966 4.42869e-06
	+ 6 109.47 0.000479549
	+---------------- Step 1960000 ----- CPU = 6453.7444 (sec) ----------------
	+TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110
	+PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944
	+E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593
	+E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346
	+Volume = 10927.3211
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 1.09004 1.63416e-07
	- 4 0.94503 0
	- 5 1.00003 4.57067e-06
	- 6 109.47 0.000384546
	----------------- Step 1965000 ----- CPU = 5527.4679 (sec) ----------------
	-TotEng = -3388.5808 KinEng = 650.6327 Temp = 300.3768
	-PotEng = -4039.2134 E_bond = 0.6203 E_angle = 3.5845
	-E_dihed = 0.8715 E_impro = 0.0000 E_vdwl = 774.8874
	-E_coul = 14666.8412 E_long = -19486.0184 Press = -238.9952
	-Volume = 11163.0400
	+ 2 1.09009 3.25996e-06
	+ 4 0.945074 0
	+ 5 1.00008 8.41086e-06
	+ 6 109.47 0.000686085
	+---------------- Step 1965000 ----- CPU = 6470.7318 (sec) ----------------
	+TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260
	+PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661
	+E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464
	+E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890
	+Volume = 11317.5022
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 1.08999 2.32354e-06
	- 4 0.944987 0
	- 5 0.999987 1.66826e-05
	- 6 109.47 0.000964152
	----------------- Step 1970000 ----- CPU = 5541.4492 (sec) ----------------
	-TotEng = -3356.3647 KinEng = 661.1410 Temp = 305.2281
	-PotEng = -4017.5057 E_bond = 0.3332 E_angle = 3.3682
	-E_dihed = 0.4678 E_impro = 0.0000 E_vdwl = 760.5876
	-E_coul = 14701.8036 E_long = -19484.0660 Press = -260.3738
	-Volume = 11193.1409
	+ 2 1.08999 3.91427e-06
	+ 4 0.944994 0
	+ 5 0.999993 6.13804e-06
	+ 6 109.47 0.000641018
	+---------------- Step 1970000 ----- CPU = 6487.6561 (sec) ----------------
	+TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778
	+PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732
	+E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557
	+E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879
	+Volume = 10922.9932
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 1.09015 9.53754e-07
	- 4 0.945131 0
	- 5 1.00014 6.06986e-06
	- 6 109.47 0.000511243
	----------------- Step 1975000 ----- CPU = 5555.4410 (sec) ----------------
	-TotEng = -3381.9575 KinEng = 662.8758 Temp = 306.0290
	-PotEng = -4044.8334 E_bond = 1.1898 E_angle = 1.5821
	-E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 815.4208
	-E_coul = 14622.6505 E_long = -19485.8937 Press = 791.1722
	-Volume = 11137.4353
	+ 2 1.09011 2.61579e-06
	+ 4 0.945093 0
	+ 5 1.0001 7.62852e-06
	+ 6 109.47 0.000492142
	+---------------- Step 1975000 ----- CPU = 6505.0018 (sec) ----------------
	+TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533
	+PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486
	+E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753
	+E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717
	+Volume = 10994.3612
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 1.09005 1.0338e-06
	- 4 0.945048 0
	- 5 1.00005 5.71521e-06
	- 6 109.47 0.000517896
	----------------- Step 1980000 ----- CPU = 5569.1662 (sec) ----------------
	-TotEng = -3350.7071 KinEng = 681.1356 Temp = 314.4590
	-PotEng = -4031.8427 E_bond = 0.1445 E_angle = 5.3164
	-E_dihed = 0.3113 E_impro = 0.0000 E_vdwl = 746.1572
	-E_coul = 14700.2150 E_long = -19483.9871 Press = -624.8758
	-Volume = 11111.8406
	+ 2 1.08996 6.03451e-06
	+ 4 0.94496 0
	+ 5 0.99996 1.18926e-05
	+ 6 109.47 0.00117878
	+---------------- Step 1980000 ----- CPU = 6521.7988 (sec) ----------------
	+TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489
	+PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051
	+E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980
	+E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229
	+Volume = 10889.3233
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 1.09009 2.51555e-06
	- 4 0.945081 0
	- 5 1.00009 6.2927e-06
	- 6 109.47 0.000662704
	----------------- Step 1985000 ----- CPU = 5583.1800 (sec) ----------------
	-TotEng = -3391.1110 KinEng = 655.0320 Temp = 302.4078
	-PotEng = -4046.1430 E_bond = 0.9945 E_angle = 1.5440
	-E_dihed = 1.2313 E_impro = 0.0000 E_vdwl = 755.9494
	-E_coul = 14678.9660 E_long = -19484.8283 Press = -84.2388
	-Volume = 10789.8918
	+ 2 1.09006 1.57593e-07
	+ 4 0.945052 0
	+ 5 1.00006 3.34281e-06
	+ 6 109.47 0.000384297
	+---------------- Step 1985000 ----- CPU = 6538.8587 (sec) ----------------
	+TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600
	+PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976
	+E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646
	+E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759
	+Volume = 10877.8076
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 1.0899 4.52208e-06
	- 4 0.944913 0
	- 5 0.999908 6.70423e-06
	- 6 109.47 0.000662564
	----------------- Step 1990000 ----- CPU = 5597.5185 (sec) ----------------
	-TotEng = -3350.6083 KinEng = 653.5389 Temp = 301.7185
	-PotEng = -4004.1472 E_bond = 0.7842 E_angle = 4.6945
	-E_dihed = 0.7600 E_impro = 0.0000 E_vdwl = 711.8769
	-E_coul = 14760.4022 E_long = -19482.6650 Press = -719.8554
	-Volume = 11037.1337
	+ 2 1.08998 1.35055e-06
	+ 4 0.944985 0
	+ 5 0.999985 3.87766e-06
	+ 6 109.47 0.000391376
	+---------------- Step 1990000 ----- CPU = 6555.8085 (sec) ----------------
	+TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556
	+PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141
	+E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754
	+E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100
	+Volume = 11134.3005
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 1.09009 6.83044e-07
	- 4 0.945082 0
	- 5 1.00009 4.91602e-06
	- 6 109.47 0.000362126
	----------------- Step 1995000 ----- CPU = 5612.4432 (sec) ----------------
	-TotEng = -3410.0345 KinEng = 691.8617 Temp = 319.4109
	-PotEng = -4101.8962 E_bond = 0.1371 E_angle = 3.7245
	-E_dihed = 0.4268 E_impro = 0.0000 E_vdwl = 842.2179
	-E_coul = 14537.4714 E_long = -19485.8739 Press = 910.5499
	-Volume = 10987.3729
	+ 2 1.09012 9.98063e-07
	+ 4 0.945107 0
	+ 5 1.00011 5.93786e-06
	+ 6 109.47 0.00059238
	+---------------- Step 1995000 ----- CPU = 6572.7376 (sec) ----------------
	+TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228
	+PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569
	+E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034
	+E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069
	+Volume = 10976.2384
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 1.09015 3.66332e-06
	- 4 0.945129 0
	- 5 1.00014 9.39747e-06
	- 6 109.47 0.000670722
	----------------- Step 2000000 ----- CPU = 5626.7577 (sec) ----------------
	-TotEng = -3445.0210 KinEng = 614.5906 Temp = 283.7372
	-PotEng = -4059.6115 E_bond = 0.1143 E_angle = 4.3580
	-E_dihed = 1.3609 E_impro = 0.0000 E_vdwl = 801.2169
	-E_coul = 14614.5329 E_long = -19481.1944 Press = 383.5361
	-Volume = 10924.2864
	+ 2 1.08997 2.18516e-06
	+ 4 0.944973 0
	+ 5 0.999972 9.12187e-06
	+ 6 109.47 0.000693448
	+---------------- Step 2000000 ----- CPU = 6589.3537 (sec) ----------------
	+TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132
	+PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482
	+E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719
	+E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195
	+Volume = 10955.5923
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 1.09 4.91473e-06
	- 4 0.945002 0
	- 5 1 1.59489e-05
	- 6 109.47 0.00135601
	----------------- Step 2005000 ----- CPU = 5639.6304 (sec) ----------------
	-TotEng = -3365.7691 KinEng = 605.1071 Temp = 279.3590
	-PotEng = -3970.8762 E_bond = 1.9599 E_angle = 2.1454
	-E_dihed = 1.3848 E_impro = 0.0000 E_vdwl = 757.9689
	-E_coul = 14751.1814 E_long = -19485.5165 Press = -197.6785
	-Volume = 11107.0491
	+ 2 1.08984 5.23984e-06
	+ 4 0.944862 0
	+ 5 0.999853 1.50941e-05
	+ 6 109.47 0.000841076
	+---------------- Step 2005000 ----- CPU = 6604.9949 (sec) ----------------
	+TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439
	+PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657
	+E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664
	+E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246
	+Volume = 11024.1513
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 1.08995 2.54219e-06
	- 4 0.944952 0
	- 5 0.999951 1.00348e-05
	- 6 109.47 0.000848704
	----------------- Step 2010000 ----- CPU = 5652.6219 (sec) ----------------
	-TotEng = -3402.8016 KinEng = 642.0610 Temp = 296.4195
	-PotEng = -4044.8626 E_bond = 0.0067 E_angle = 3.7711
	-E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 725.9190
	-E_coul = 14709.4170 E_long = -19484.1665 Press = -996.3816
	-Volume = 10938.0678
	+ 2 1.09008 3.08547e-06
	+ 4 0.945072 0
	+ 5 1.00008 1.68655e-05
	+ 6 109.47 0.00111996
	+---------------- Step 2010000 ----- CPU = 6620.5606 (sec) ----------------
	+TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261
	+PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102
	+E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971
	+E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035
	+Volume = 11013.7801
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 1.08987 1.16867e-07
	- 4 0.94489 0
	- 5 0.999885 4.53535e-06
	- 6 109.47 0.000364896
	----------------- Step 2015000 ----- CPU = 5665.7462 (sec) ----------------
	-TotEng = -3413.5226 KinEng = 655.3215 Temp = 302.5414
	-PotEng = -4068.8441 E_bond = 0.1606 E_angle = 3.4995
	-E_dihed = 0.6432 E_impro = 0.0000 E_vdwl = 767.1252
	-E_coul = 14645.0482 E_long = -19485.3208 Press = -375.9086
	-Volume = 11006.4437
	+ 2 1.08995 1.51701e-07
	+ 4 0.944953 0
	+ 5 0.999951 5.89291e-06
	+ 6 109.47 0.000412051
	+---------------- Step 2015000 ----- CPU = 6636.6117 (sec) ----------------
	+TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473
	+PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530
	+E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612
	+E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568
	+Volume = 11069.6463
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 1.09002 5.52139e-06
	- 4 0.945023 0
	- 5 1.00002 1.30781e-05
	- 6 109.47 0.000962074
	----------------- Step 2020000 ----- CPU = 5678.6791 (sec) ----------------
	-TotEng = -3382.8087 KinEng = 670.8079 Temp = 309.6910
	-PotEng = -4053.6166 E_bond = 1.1788 E_angle = 4.1838
	-E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 726.2627
	-E_coul = 14699.5503 E_long = -19484.9341 Press = -1052.1498
	-Volume = 10904.8859
	+ 2 1.09013 3.31036e-06
	+ 4 0.945115 0
	+ 5 1.00012 1.09696e-05
	+ 6 109.47 0.000822977
	+---------------- Step 2020000 ----- CPU = 6652.4009 (sec) ----------------
	+TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587
	+PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412
	+E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488
	+E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014
	+Volume = 10938.8232
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 1.09007 1.06709e-06
	- 4 0.94506 0
	- 5 1.00006 4.404e-06
	- 6 109.47 0.000500428
	----------------- Step 2025000 ----- CPU = 5691.7001 (sec) ----------------
	-TotEng = -3413.6787 KinEng = 647.5431 Temp = 298.9504
	-PotEng = -4061.2219 E_bond = 1.5775 E_angle = 2.5765
	-E_dihed = 1.3543 E_impro = 0.0000 E_vdwl = 775.1997
	-E_coul = 14642.6148 E_long = -19484.5446 Press = -213.3158
	-Volume = 10969.7733
	+ 2 1.08998 2.57314e-06
	+ 4 0.944981 0
	+ 5 0.999981 1.17871e-05
	+ 6 109.47 0.000608755
	+---------------- Step 2025000 ----- CPU = 6667.6545 (sec) ----------------
	+TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829
	+PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881
	+E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247
	+E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518
	+Volume = 10954.1754
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 1.09 5.86304e-07
	- 4 0.945004 0
	- 5 1.00001 4.89965e-06
	- 6 109.47 0.000451531
	----------------- Step 2030000 ----- CPU = 5705.6219 (sec) ----------------
	-TotEng = -3404.0091 KinEng = 644.3344 Temp = 297.4690
	-PotEng = -4048.3434 E_bond = 1.4442 E_angle = 2.8279
	-E_dihed = 0.6052 E_impro = 0.0000 E_vdwl = 792.6956
	-E_coul = 14638.9526 E_long = -19484.8689 Press = 577.9591
	-Volume = 10803.6475
	+ 2 1.09011 2.28205e-06
	+ 4 0.945092 0
	+ 5 1.0001 8.9943e-06
	+ 6 109.47 0.000671116
	+---------------- Step 2030000 ----- CPU = 6684.6046 (sec) ----------------
	+TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595
	+PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636
	+E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302
	+E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956
	+Volume = 11108.2308
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 1.09 2.7587e-06
	- 4 0.945003 0
	- 5 1 1.59522e-05
	- 6 109.47 0.00157148
	----------------- Step 2035000 ----- CPU = 5719.3410 (sec) ----------------
	-TotEng = -3329.7400 KinEng = 676.7225 Temp = 312.4216
	-PotEng = -4006.4625 E_bond = 0.0492 E_angle = 5.9221
	-E_dihed = 0.3345 E_impro = 0.0000 E_vdwl = 730.0517
	-E_coul = 14742.6009 E_long = -19485.4208 Press = -341.1974
	-Volume = 10777.2673
	+ 2 1.08998 7.37336e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.28276e-06
	+ 6 109.47 0.000452095
	+---------------- Step 2035000 ----- CPU = 6701.0550 (sec) ----------------
	+TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481
	+PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369
	+E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564
	+E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638
	+Volume = 10905.0158
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 1.08987 2.09506e-06
	- 4 0.944891 0
	- 5 0.999882 9.23278e-06
	- 6 109.47 0.000799716
	----------------- Step 2040000 ----- CPU = 5733.6792 (sec) ----------------
	-TotEng = -3378.0055 KinEng = 621.3966 Temp = 286.8794
	-PotEng = -3999.4021 E_bond = 0.0743 E_angle = 5.5143
	-E_dihed = 1.4345 E_impro = 0.0000 E_vdwl = 790.7247
	-E_coul = 14685.3561 E_long = -19482.5060 Press = 657.9788
	-Volume = 10928.7437
	+ 2 1.08985 1.34237e-06
	+ 4 0.944872 0
	+ 5 0.999865 3.95839e-06
	+ 6 109.47 0.000352882
	+---------------- Step 2040000 ----- CPU = 6717.7906 (sec) ----------------
	+TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271
	+PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296
	+E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141
	+E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158
	+Volume = 10769.7933
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 1.09009 2.30388e-07
	- 4 0.945082 1.11022e-15
	- 5 1.00009 4.4769e-06
	- 6 109.47 0.000378893
	----------------- Step 2045000 ----- CPU = 5747.7879 (sec) ----------------
	-TotEng = -3435.1721 KinEng = 621.8050 Temp = 287.0679
	-PotEng = -4056.9771 E_bond = 0.2783 E_angle = 5.3775
	-E_dihed = 1.3354 E_impro = 0.0000 E_vdwl = 829.4743
	-E_coul = 14591.6430 E_long = -19485.0856 Press = 1253.0866
	-Volume = 10797.3999
	+ 2 1.09004 3.67968e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.01452e-06
	+ 6 109.47 0.000489375
	+---------------- Step 2045000 ----- CPU = 6734.5481 (sec) ----------------
	+TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202
	+PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003
	+E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312
	+E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567
	+Volume = 10813.4602
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 1.09001 2.40454e-07
	- 4 0.945011 0
	- 5 1.00001 4.55776e-06
	- 6 109.47 0.000363082
	----------------- Step 2050000 ----- CPU = 5761.6674 (sec) ----------------
	-TotEng = -3410.1312 KinEng = 624.3669 Temp = 288.2507
	-PotEng = -4034.4981 E_bond = 0.1419 E_angle = 2.8457
	-E_dihed = 0.1085 E_impro = 0.0000 E_vdwl = 766.0217
	-E_coul = 14680.2628 E_long = -19483.8788 Press = -84.0365
	-Volume = 10899.1677
	+ 2 1.08998 2.21979e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.79408e-06
	+ 6 109.47 0.000377194
	+---------------- Step 2050000 ----- CPU = 6751.4407 (sec) ----------------
	+TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347
	+PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569
	+E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241
	+E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817
	+Volume = 11000.1572
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 1.08994 3.40066e-07
	- 4 0.944946 0
	- 5 0.999943 3.75819e-06
	- 6 109.47 0.000367078
	----------------- Step 2055000 ----- CPU = 5775.5251 (sec) ----------------
	-TotEng = -3345.2916 KinEng = 672.8242 Temp = 310.6219
	-PotEng = -4018.1158 E_bond = 0.2826 E_angle = 3.6322
	-E_dihed = 0.1375 E_impro = 0.0000 E_vdwl = 713.2918
	-E_coul = 14749.2546 E_long = -19484.7145 Press = -1269.6478
	-Volume = 11080.8452
	+ 2 1.09026 1.51043e-07
	+ 4 0.945224 0
	+ 5 1.00024 3.57077e-06
	+ 6 109.47 0.000413641
	+---------------- Step 2055000 ----- CPU = 6768.7818 (sec) ----------------
	+TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686
	+PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796
	+E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194
	+E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530
	+Volume = 10819.0860
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 1.09007 4.562e-06
	- 4 0.945061 0
	- 5 1.00006 6.83556e-06
	- 6 109.47 0.000643643
	----------------- Step 2060000 ----- CPU = 5789.3756 (sec) ----------------
	-TotEng = -3352.6205 KinEng = 617.6865 Temp = 285.1665
	-PotEng = -3970.3070 E_bond = 1.8548 E_angle = 6.9333
	-E_dihed = 0.2098 E_impro = 0.0000 E_vdwl = 766.8591
	-E_coul = 14734.4248 E_long = -19480.5887 Press = -125.0267
	-Volume = 11174.4476
	+ 2 1.09004 1.31373e-06
	+ 4 0.945039 0
	+ 5 1.00004 1.14481e-05
	+ 6 109.47 0.000855585
	+---------------- Step 2060000 ----- CPU = 6785.3945 (sec) ----------------
	+TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162
	+PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729
	+E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049
	+E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822
	+Volume = 11050.9571
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 1.09006 5.69568e-06
	- 4 0.945053 0
	- 5 1.00006 1.3493e-05
	- 6 109.47 0.000959148
	----------------- Step 2065000 ----- CPU = 5803.5653 (sec) ----------------
	-TotEng = -3359.2413 KinEng = 658.7921 Temp = 304.1437
	-PotEng = -4018.0334 E_bond = 0.2409 E_angle = 7.2513
	-E_dihed = 0.0546 E_impro = 0.0000 E_vdwl = 770.5901
	-E_coul = 14687.4907 E_long = -19483.6610 Press = 71.0892
	-Volume = 10995.1456
	+ 2 1.09011 2.15104e-06
	+ 4 0.945095 0
	+ 5 1.0001 6.59554e-06
	+ 6 109.47 0.000656423
	+---------------- Step 2065000 ----- CPU = 6802.5382 (sec) ----------------
	+TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040
	+PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208
	+E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123
	+E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927
	+Volume = 11197.9178
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 1.09003 2.95368e-07
	- 4 0.945026 0
	- 5 1.00003 3.94965e-06
	- 6 109.47 0.000406337
	----------------- Step 2070000 ----- CPU = 5817.7826 (sec) ----------------
	-TotEng = -3407.3468 KinEng = 634.4584 Temp = 292.9096
	-PotEng = -4041.8052 E_bond = 0.4674 E_angle = 3.2469
	-E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 775.8885
	-E_coul = 14663.0508 E_long = -19485.1025 Press = 385.0115
	-Volume = 10769.2617
	+ 2 1.09004 2.3527e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.7047e-06
	+ 6 109.47 0.000388299
	+---------------- Step 2070000 ----- CPU = 6819.8668 (sec) ----------------
	+TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857
	+PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931
	+E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219
	+E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335
	+Volume = 10821.3744
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 1.09003 7.22792e-07
	- 4 0.945022 0
	- 5 1.00002 7.24076e-06
	- 6 109.47 0.000886675
	----------------- Step 2075000 ----- CPU = 5831.9405 (sec) ----------------
	-TotEng = -3423.7603 KinEng = 658.6754 Temp = 304.0899
	-PotEng = -4082.4357 E_bond = 0.3156 E_angle = 3.5300
	-E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 781.7573
	-E_coul = 14618.1375 E_long = -19486.3600 Press = 153.7153
	-Volume = 10886.4980
	+ 2 1.08997 6.19922e-07
	+ 4 0.944969 0
	+ 5 0.999968 8.39936e-06
	+ 6 109.47 0.000715159
	+---------------- Step 2075000 ----- CPU = 6837.0758 (sec) ----------------
	+TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090
	+PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219
	+E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456
	+E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225
	+Volume = 10769.8314
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 1.08993 6.81492e-07
	- 4 0.944936 0
	- 5 0.999932 6.01023e-06
	- 6 109.47 0.000446407
	----------------- Step 2080000 ----- CPU = 5846.0979 (sec) ----------------
	-TotEng = -3390.8646 KinEng = 658.3053 Temp = 303.9190
	-PotEng = -4049.1699 E_bond = 0.5558 E_angle = 4.5481
	-E_dihed = 0.9640 E_impro = 0.0000 E_vdwl = 811.4417
	-E_coul = 14619.1556 E_long = -19485.8351 Press = 498.6750
	-Volume = 11045.9783
	+ 2 1.09004 3.23146e-07
	+ 4 0.945038 0
	+ 5 1.00004 3.8075e-06
	+ 6 109.47 0.000485167
	+---------------- Step 2080000 ----- CPU = 6854.1951 (sec) ----------------
	+TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607
	+PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042
	+E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535
	+E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044
	+Volume = 10825.3868
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 1.09005 1.47258e-07
	- 4 0.945044 0
	- 5 1.00005 3.36143e-06
	- 6 109.47 0.000363142
	----------------- Step 2085000 ----- CPU = 5859.9387 (sec) ----------------
	-TotEng = -3431.2305 KinEng = 660.8914 Temp = 305.1129
	-PotEng = -4092.1218 E_bond = 0.7273 E_angle = 4.5800
	-E_dihed = 0.6214 E_impro = 0.0000 E_vdwl = 764.6399
	-E_coul = 14622.4599 E_long = -19485.1504 Press = -803.2488
	-Volume = 11036.1136
	+ 2 1.08992 4.24208e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.71225e-06
	+ 6 109.47 0.000466785
	+---------------- Step 2085000 ----- CPU = 6871.3189 (sec) ----------------
	+TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808
	+PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398
	+E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238
	+E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653
	+Volume = 11065.9994
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 1.09004 1.60296e-06
	- 4 0.945032 0
	- 5 1.00003 5.37861e-06
	- 6 109.47 0.000494543
	----------------- Step 2090000 ----- CPU = 5873.6285 (sec) ----------------
	-TotEng = -3382.1557 KinEng = 654.3089 Temp = 302.0740
	-PotEng = -4036.4647 E_bond = 0.0960 E_angle = 3.5945
	-E_dihed = 1.3442 E_impro = 0.0000 E_vdwl = 767.0488
	-E_coul = 14677.6902 E_long = -19486.2384 Press = 138.4038
	-Volume = 10851.0905
	+ 2 1.09009 7.49407e-07
	+ 4 0.945074 0
	+ 5 1.00008 1.04885e-05
	+ 6 109.47 0.000854025
	+---------------- Step 2090000 ----- CPU = 6888.6413 (sec) ----------------
	+TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338
	+PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274
	+E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296
	+E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420
	+Volume = 11081.4707
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 1.08998 9.12379e-07
	- 4 0.944979 0
	- 5 0.999978 7.69327e-06
	- 6 109.47 0.000817486
	----------------- Step 2095000 ----- CPU = 5887.7071 (sec) ----------------
	-TotEng = -3345.9378 KinEng = 650.5052 Temp = 300.3179
	-PotEng = -3996.4430 E_bond = 0.7188 E_angle = 6.9376
	-E_dihed = 0.3744 E_impro = 0.0000 E_vdwl = 738.6731
	-E_coul = 14739.8989 E_long = -19483.0458 Press = 159.8388
	-Volume = 10677.3748
	+ 2 1.08994 3.80041e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.62742e-06
	+ 6 109.47 0.000420248
	+---------------- Step 2095000 ----- CPU = 6905.8993 (sec) ----------------
	+TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254
	+PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183
	+E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055
	+E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384
	+Volume = 11133.0606
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 1.09004 3.85184e-06
	- 4 0.945034 0
	- 5 1.00004 9.55403e-06
	- 6 109.47 0.000830107
	----------------- Step 2100000 ----- CPU = 5901.9700 (sec) ----------------
	-TotEng = -3389.9846 KinEng = 634.3386 Temp = 292.8543
	-PotEng = -4024.3232 E_bond = 0.5004 E_angle = 6.2584
	-E_dihed = 1.9428 E_impro = 0.0000 E_vdwl = 791.1213
	-E_coul = 14661.3254 E_long = -19485.4714 Press = 620.7996
	-Volume = 10969.1437
	+ 2 1.09002 4.43953e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.15355e-06
	+ 6 109.47 0.000513606
	+---------------- Step 2100000 ----- CPU = 6923.1992 (sec) ----------------
	+TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410
	+PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758
	+E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352
	+E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940
	+Volume = 11098.8240
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 1.09 1.51911e-06
	- 4 0.945 1.33227e-15
	- 5 1 9.27501e-06
	- 6 109.47 0.000839391
	----------------- Step 2105000 ----- CPU = 5916.1967 (sec) ----------------
	-TotEng = -3349.9647 KinEng = 650.0319 Temp = 300.0994
	-PotEng = -3999.9966 E_bond = 0.2482 E_angle = 4.9052
	-E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 761.7744
	-E_coul = 14713.4073 E_long = -19481.5210 Press = -56.5795
	-Volume = 11085.3990
	+ 2 1.08986 3.10118e-07
	+ 4 0.944879 0
	+ 5 0.999873 4.46806e-06
	+ 6 109.47 0.000378889
	+---------------- Step 2105000 ----- CPU = 6940.3651 (sec) ----------------
	+TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918
	+PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640
	+E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026
	+E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519
	+Volume = 10948.2781
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 1.09004 1.39624e-06
	- 4 0.945036 0
	- 5 1.00004 8.2564e-06
	- 6 109.47 0.000549621
	----------------- Step 2110000 ----- CPU = 5930.3802 (sec) ----------------
	-TotEng = -3329.2613 KinEng = 682.7367 Temp = 315.1982
	-PotEng = -4011.9981 E_bond = 0.1632 E_angle = 4.2138
	-E_dihed = 0.3358 E_impro = 0.0000 E_vdwl = 764.9461
	-E_coul = 14703.5943 E_long = -19485.2513 Press = 141.5227
	-Volume = 11015.8550
	+ 2 1.08997 7.28656e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.70945e-06
	+ 6 109.47 0.00038149
	+---------------- Step 2110000 ----- CPU = 6957.5872 (sec) ----------------
	+TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944
	+PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726
	+E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306
	+E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700
	+Volume = 10869.8014
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 1.09003 1.69596e-06
	- 4 0.945026 0
	- 5 1.00003 4.38933e-06
	- 6 109.47 0.000400257
	----------------- Step 2115000 ----- CPU = 5944.9478 (sec) ----------------
	-TotEng = -3325.9902 KinEng = 690.7317 Temp = 318.8892
	-PotEng = -4016.7220 E_bond = 1.4146 E_angle = 4.8272
	-E_dihed = 0.8694 E_impro = 0.0000 E_vdwl = 702.8615
	-E_coul = 14757.4797 E_long = -19484.1744 Press = -1411.4172
	-Volume = 11055.9477
	+ 2 1.09002 3.63994e-06
	+ 4 0.945019 0
	+ 5 1.00002 5.59969e-06
	+ 6 109.47 0.000540688
	+---------------- Step 2115000 ----- CPU = 6974.8315 (sec) ----------------
	+TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467
	+PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440
	+E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845
	+E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079
	+Volume = 11151.8436
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 1.09 5.24003e-06
	- 4 0.945001 0
	- 5 1 8.62648e-06
	- 6 109.47 0.000925297
	----------------- Step 2120000 ----- CPU = 5959.3721 (sec) ----------------
	-TotEng = -3411.5756 KinEng = 621.5417 Temp = 286.9464
	-PotEng = -4033.1173 E_bond = 0.1570 E_angle = 8.1526
	-E_dihed = 0.3563 E_impro = 0.0000 E_vdwl = 749.8740
	-E_coul = 14692.2784 E_long = -19483.9357 Press = -572.1156
	-Volume = 10983.6511
	+ 2 1.09003 6.01434e-08
	+ 4 0.945022 0
	+ 5 1.00002 4.21365e-06
	+ 6 109.47 0.000355023
	+---------------- Step 2120000 ----- CPU = 6992.3420 (sec) ----------------
	+TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142
	+PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909
	+E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214
	+E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750
	+Volume = 10988.4758
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 1.08994 2.09103e-06
	- 4 0.944947 0
	- 5 0.999945 6.38568e-06
	- 6 109.47 0.000637528
	----------------- Step 2125000 ----- CPU = 5973.9874 (sec) ----------------
	-TotEng = -3350.5581 KinEng = 657.9291 Temp = 303.7453
	-PotEng = -4008.4872 E_bond = 0.2307 E_angle = 5.6961
	-E_dihed = 1.1603 E_impro = 0.0000 E_vdwl = 761.9026
	-E_coul = 14705.6430 E_long = -19483.1199 Press = 445.9617
	-Volume = 10657.0542
	+ 2 1.09004 1.39688e-06
	+ 4 0.945033 0
	+ 5 1.00004 8.36892e-06
	+ 6 109.47 0.000637547
	+---------------- Step 2125000 ----- CPU = 7009.1791 (sec) ----------------
	+TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806
	+PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198
	+E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236
	+E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666
	+Volume = 11098.2660
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 1.09007 6.91608e-07
	- 4 0.945063 0
	- 5 1.00007 3.73204e-06
	- 6 109.47 0.000363379
	----------------- Step 2130000 ----- CPU = 5987.8315 (sec) ----------------
	-TotEng = -3344.8537 KinEng = 692.8745 Temp = 319.8785
	-PotEng = -4037.7282 E_bond = 0.0326 E_angle = 3.9897
	-E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 797.8672
	-E_coul = 14641.9470 E_long = -19482.2402 Press = 282.0525
	-Volume = 11213.9828
	+ 2 1.08989 7.50751e-07
	+ 4 0.944907 0
	+ 5 0.999902 4.48291e-06
	+ 6 109.47 0.00043819
	+---------------- Step 2130000 ----- CPU = 7024.7512 (sec) ----------------
	+TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754
	+PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840
	+E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863
	+E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134
	+Volume = 10890.6550
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 1.08999 1.63695e-06
	- 4 0.944997 0
	- 5 0.999996 5.53383e-06
	- 6 109.47 0.000496273
	----------------- Step 2135000 ----- CPU = 6001.0317 (sec) ----------------
	-TotEng = -3350.5797 KinEng = 664.4197 Temp = 306.7418
	-PotEng = -4014.9994 E_bond = 0.8452 E_angle = 5.2359
	-E_dihed = 1.3578 E_impro = 0.0000 E_vdwl = 797.7206
	-E_coul = 14662.1307 E_long = -19482.2897 Press = 981.5440
	-Volume = 10710.1304
	+ 2 1.09011 2.11322e-06
	+ 4 0.945094 0
	+ 5 1.0001 7.09857e-06
	+ 6 109.47 0.000725092
	+---------------- Step 2135000 ----- CPU = 7040.3989 (sec) ----------------
	+TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728
	+PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717
	+E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698
	+E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210
	+Volume = 11152.4215
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 1.08995 4.14289e-07
	- 4 0.944958 0
	- 5 0.999957 4.51258e-06
	- 6 109.47 0.000419429
	----------------- Step 2140000 ----- CPU = 6014.3756 (sec) ----------------
	-TotEng = -3399.8262 KinEng = 666.2470 Temp = 307.5854
	-PotEng = -4066.0733 E_bond = 2.3587 E_angle = 5.8731
	-E_dihed = 1.0367 E_impro = 0.0000 E_vdwl = 839.6869
	-E_coul = 14569.7919 E_long = -19484.8206 Press = 915.1610
	-Volume = 10880.5840
	+ 2 1.09005 9.04001e-07
	+ 4 0.945042 0
	+ 5 1.00005 1.01002e-05
	+ 6 109.47 0.000528545
	+---------------- Step 2140000 ----- CPU = 7056.1468 (sec) ----------------
	+TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387
	+PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624
	+E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089
	+E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852
	+Volume = 10966.6597
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 1.0901 8.34291e-07
	- 4 0.945087 0
	- 5 1.00009 5.16932e-06
	- 6 109.47 0.000483871
	----------------- Step 2145000 ----- CPU = 6027.5071 (sec) ----------------
	-TotEng = -3375.2030 KinEng = 659.1449 Temp = 304.3066
	-PotEng = -4034.3479 E_bond = 1.6576 E_angle = 1.4156
	-E_dihed = 0.3804 E_impro = 0.0000 E_vdwl = 765.9860
	-E_coul = 14684.2329 E_long = -19488.0205 Press = 340.2182
	-Volume = 10860.4393
	+ 2 1.09 2.7391e-06
	+ 4 0.945 0
	+ 5 1 2.09252e-05
	+ 6 109.47 0.00153386
	+---------------- Step 2145000 ----- CPU = 7072.3393 (sec) ----------------
	+TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941
	+PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816
	+E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891
	+E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390
	+Volume = 11054.6601
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 1.09004 7.602e-07
	- 4 0.94503 0
	- 5 1.00003 4.30965e-06
	- 6 109.47 0.000400265
	----------------- Step 2150000 ----- CPU = 6040.4871 (sec) ----------------
	-TotEng = -3460.4481 KinEng = 625.5974 Temp = 288.8187
	-PotEng = -4086.0454 E_bond = 1.2917 E_angle = 5.7765
	-E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 822.5779
	-E_coul = 14568.7847 E_long = -19484.9565 Press = 348.8419
	-Volume = 10940.8394
	+ 2 1.09005 4.022e-06
	+ 4 0.945046 0
	+ 5 1.00005 1.29247e-05
	+ 6 109.47 0.000716936
	+---------------- Step 2150000 ----- CPU = 7088.1668 (sec) ----------------
	+TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364
	+PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910
	+E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168
	+E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506
	+Volume = 11335.0670
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 1.08996 1.63221e-06
	- 4 0.944964 4.44089e-16
	- 5 0.999965 7.29189e-06
	- 6 109.47 0.000574334
	----------------- Step 2155000 ----- CPU = 6054.5397 (sec) ----------------
	-TotEng = -3337.2320 KinEng = 651.8335 Temp = 300.9311
	-PotEng = -3989.0655 E_bond = 0.2937 E_angle = 4.9547
	-E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 758.3554
	-E_coul = 14730.7840 E_long = -19483.6394 Press = 483.8798
	-Volume = 10715.9911
	+ 2 1.08996 1.0202e-06
	+ 4 0.944965 0
	+ 5 0.999963 5.72661e-06
	+ 6 109.47 0.000677354
	+---------------- Step 2155000 ----- CPU = 7105.1827 (sec) ----------------
	+TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668
	+PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502
	+E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945
	+E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336
	+Volume = 11113.4450
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 1.08998 9.42989e-07
	- 4 0.944985 0
	- 5 0.999985 6.05212e-06
	- 6 109.47 0.000437794
	----------------- Step 2160000 ----- CPU = 6068.4610 (sec) ----------------
	-TotEng = -3398.4104 KinEng = 667.5292 Temp = 308.1774
	-PotEng = -4065.9396 E_bond = 0.1301 E_angle = 2.1694
	-E_dihed = 1.1360 E_impro = 0.0000 E_vdwl = 842.4734
	-E_coul = 14572.2312 E_long = -19484.0797 Press = 1045.9930
	-Volume = 11098.2929
	+ 2 1.09001 1.08481e-06
	+ 4 0.945007 0
	+ 5 1.00001 7.71542e-06
	+ 6 109.47 0.000775882
	+---------------- Step 2160000 ----- CPU = 7122.2283 (sec) ----------------
	+TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622
	+PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574
	+E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880
	+E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165
	+Volume = 10799.4450
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 1.09002 2.19617e-06
	- 4 0.945018 0
	- 5 1.00002 9.40942e-06
	- 6 109.47 0.000618328
	----------------- Step 2165000 ----- CPU = 6082.5384 (sec) ----------------
	-TotEng = -3395.2357 KinEng = 619.2620 Temp = 285.8939
	-PotEng = -4014.4977 E_bond = 0.1185 E_angle = 4.5171
	-E_dihed = 0.5905 E_impro = 0.0000 E_vdwl = 753.1736
	-E_coul = 14712.1444 E_long = -19485.0418 Press = -371.1700
	-Volume = 10999.0687
	+ 2 1.08994 1.75257e-06
	+ 4 0.944945 0
	+ 5 0.999942 6.71263e-06
	+ 6 109.47 0.000806961
	+---------------- Step 2165000 ----- CPU = 7139.3832 (sec) ----------------
	+TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640
	+PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062
	+E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145
	+E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042
	+Volume = 10730.7561
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 1.08994 5.23821e-07
	- 4 0.944952 0
	- 5 0.99995 7.25932e-06
	- 6 109.47 0.000467832
	----------------- Step 2170000 ----- CPU = 6096.0880 (sec) ----------------
	-TotEng = -3326.0239 KinEng = 646.9480 Temp = 298.6757
	-PotEng = -3972.9719 E_bond = 0.8393 E_angle = 2.7946
	-E_dihed = 0.8323 E_impro = 0.0000 E_vdwl = 781.1925
	-E_coul = 14722.7792 E_long = -19481.4098 Press = 1072.5137
	-Volume = 10592.3212
	+ 2 1.08993 1.38216e-06
	+ 4 0.944943 0
	+ 5 0.999941 6.91707e-06
	+ 6 109.47 0.00060104
	+---------------- Step 2170000 ----- CPU = 7156.1793 (sec) ----------------
	+TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264
	+PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641
	+E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500
	+E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938
	+Volume = 10976.9491
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 1.08999 8.89967e-07
	- 4 0.944991 0
	- 5 0.999991 5.43775e-06
	- 6 109.47 0.000440168
	----------------- Step 2175000 ----- CPU = 6109.7407 (sec) ----------------
	-TotEng = -3404.2494 KinEng = 651.8038 Temp = 300.9174
	-PotEng = -4056.0532 E_bond = 0.5343 E_angle = 4.0359
	-E_dihed = 0.7575 E_impro = 0.0000 E_vdwl = 739.7828
	-E_coul = 14684.3000 E_long = -19485.4637 Press = -748.6426
	-Volume = 10950.5348
	+ 2 1.09 6.67501e-07
	+ 4 0.945004 0
	+ 5 1 4.29501e-06
	+ 6 109.47 0.000409526
	+---------------- Step 2175000 ----- CPU = 7172.6258 (sec) ----------------
	+TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320
	+PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855
	+E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722
	+E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743
	+Volume = 11061.0218
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 1.09006 1.6898e-06
	- 4 0.945055 0
	- 5 1.00006 1.09401e-05
	- 6 109.47 0.00107776
	----------------- Step 2180000 ----- CPU = 6123.2718 (sec) ----------------
	-TotEng = -3424.3767 KinEng = 654.2565 Temp = 302.0498
	-PotEng = -4078.6331 E_bond = 0.3649 E_angle = 1.6480
	-E_dihed = 0.3340 E_impro = 0.0000 E_vdwl = 789.4494
	-E_coul = 14615.3884 E_long = -19485.8178 Press = 108.4634
	-Volume = 11011.7438
	+ 2 1.09005 8.62991e-07
	+ 4 0.945044 1.66533e-15
	+ 5 1.00005 9.05559e-06
	+ 6 109.47 0.000756522
	+---------------- Step 2180000 ----- CPU = 7189.1257 (sec) ----------------
	+TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442
	+PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600
	+E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818
	+E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714
	+Volume = 10697.7050
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 1.09001 1.52974e-06
	- 4 0.945009 0
	- 5 1.00001 7.89659e-06
	- 6 109.47 0.000526299
	----------------- Step 2185000 ----- CPU = 6137.2807 (sec) ----------------
	-TotEng = -3396.0825 KinEng = 628.2262 Temp = 290.0324
	-PotEng = -4024.3088 E_bond = 0.2270 E_angle = 3.9181
	-E_dihed = 0.1850 E_impro = 0.0000 E_vdwl = 729.9145
	-E_coul = 14725.6088 E_long = -19484.1622 Press = -783.2732
	-Volume = 11096.1422
	+ 2 1.08995 2.52484e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.60722e-06
	+ 6 109.47 0.00100897
	+---------------- Step 2185000 ----- CPU = 7205.9280 (sec) ----------------
	+TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701
	+PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096
	+E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516
	+Volume = 10894.3215
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 1.09001 1.01425e-06
	- 4 0.945012 0
	- 5 1.00001 5.62343e-06
	- 6 109.47 0.000506578
	----------------- Step 2190000 ----- CPU = 6151.8662 (sec) ----------------
	-TotEng = -3359.6628 KinEng = 621.7037 Temp = 287.0212
	-PotEng = -3981.3666 E_bond = 0.3318 E_angle = 3.6679
	-E_dihed = 0.2083 E_impro = 0.0000 E_vdwl = 740.7999
	-E_coul = 14758.5165 E_long = -19484.8909 Press = -363.4268
	-Volume = 11175.8362
	+ 2 1.09004 2.50931e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.17136e-05
	+ 6 109.47 0.00113562
	+---------------- Step 2190000 ----- CPU = 7222.7827 (sec) ----------------
	+TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683
	+PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552
	+E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547
	+Volume = 11001.4083
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 1.08997 7.30807e-07
	- 4 0.944975 6.66134e-16
	- 5 0.999974 4.24931e-06
	- 6 109.47 0.000423272
	----------------- Step 2195000 ----- CPU = 6166.4186 (sec) ----------------
	-TotEng = -3348.5697 KinEng = 649.6810 Temp = 299.9374
	-PotEng = -3998.2507 E_bond = 0.7691 E_angle = 2.2488
	-E_dihed = 0.2534 E_impro = 0.0000 E_vdwl = 764.1187
	-E_coul = 14714.1301 E_long = -19479.7707 Press = -318.7850
	-Volume = 11241.9736
	+ 2 1.08991 3.33523e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.25494e-06
	+ 6 109.47 0.000356608
	+---------------- Step 2195000 ----- CPU = 7239.6378 (sec) ----------------
	+TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554
	+PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451
	+E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631
	+E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425
	+Volume = 11009.0411
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 1.08999 2.55412e-07
	- 4 0.944995 0
	- 5 0.999996 3.87195e-06
	- 6 109.47 0.000374024
	----------------- Step 2200000 ----- CPU = 6180.2208 (sec) ----------------
	-TotEng = -3318.5434 KinEng = 655.6177 Temp = 302.6782
	-PotEng = -3974.1611 E_bond = 0.1551 E_angle = 4.2855
	-E_dihed = 0.2699 E_impro = 0.0000 E_vdwl = 778.9134
	-E_coul = 14725.8116 E_long = -19483.5967 Press = 496.9322
	-Volume = 11138.0562
	+ 2 1.09008 1.63836e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.47489e-06
	+ 6 109.47 0.000447775
	+---------------- Step 2200000 ----- CPU = 7256.8395 (sec) ----------------
	+TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222
	+PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880
	+E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683
	+E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053
	+Volume = 11071.9891
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 1.09009 7.90667e-07
	- 4 0.945079 0
	- 5 1.00008 4.80685e-06
	- 6 109.47 0.000421361
	----------------- Step 2205000 ----- CPU = 6193.9466 (sec) ----------------
	-TotEng = -3348.6415 KinEng = 692.8459 Temp = 319.8653
	-PotEng = -4041.4874 E_bond = 0.1331 E_angle = 4.0943
	-E_dihed = 0.6464 E_impro = 0.0000 E_vdwl = 776.6572
	-E_coul = 14661.0324 E_long = -19484.0508 Press = -112.2150
	-Volume = 11118.0659
	+ 2 1.08986 1.40417e-06
	+ 4 0.944883 0
	+ 5 0.999876 6.48709e-06
	+ 6 109.47 0.000537868
	+---------------- Step 2205000 ----- CPU = 7273.9617 (sec) ----------------
	+TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179
	+PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088
	+E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741
	+E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187
	+Volume = 10983.1890
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 1.08983 3.44214e-07
	- 4 0.944851 0
	- 5 0.999843 3.52594e-06
	- 6 109.47 0.000353385
	----------------- Step 2210000 ----- CPU = 6207.6745 (sec) ----------------
	-TotEng = -3373.6299 KinEng = 657.2070 Temp = 303.4119
	-PotEng = -4030.8370 E_bond = 1.2654 E_angle = 4.0323
	-E_dihed = 0.4817 E_impro = 0.0000 E_vdwl = 799.8534
	-E_coul = 14646.8432 E_long = -19483.3130 Press = 923.6451
	-Volume = 10883.1962
	+ 2 1.09002 1.20484e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.56433e-06
	+ 6 109.47 0.000534088
	+---------------- Step 2210000 ----- CPU = 7291.0144 (sec) ----------------
	+TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002
	+PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581
	+E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147
	+E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040
	+Volume = 10952.6610
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 1.08996 7.30591e-07
	- 4 0.944968 0
	- 5 0.999968 6.60981e-06
	- 6 109.47 0.000511341
	----------------- Step 2215000 ----- CPU = 6221.0325 (sec) ----------------
	-TotEng = -3357.1845 KinEng = 670.7883 Temp = 309.6820
	-PotEng = -4027.9727 E_bond = 0.1494 E_angle = 4.9281
	-E_dihed = 0.3830 E_impro = 0.0000 E_vdwl = 768.7570
	-E_coul = 14680.5702 E_long = -19482.7604 Press = 174.5381
	-Volume = 10915.2914
	+ 2 1.08998 5.29171e-06
	+ 4 0.944986 0
	+ 5 0.999985 1.7662e-05
	+ 6 109.47 0.00114476
	+---------------- Step 2215000 ----- CPU = 7308.4239 (sec) ----------------
	+TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643
	+PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551
	+E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245
	+E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902
	+Volume = 11273.5372
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 1.09007 3.76802e-07
	- 4 0.945058 0
	- 5 1.00006 9.05879e-06
	- 6 109.47 0.000600443
	----------------- Step 2220000 ----- CPU = 6235.2641 (sec) ----------------
	-TotEng = -3377.8521 KinEng = 680.0753 Temp = 313.9695
	-PotEng = -4057.9273 E_bond = 1.4961 E_angle = 3.0400
	-E_dihed = 0.8514 E_impro = 0.0000 E_vdwl = 791.3660
	-E_coul = 14631.4072 E_long = -19486.0880 Press = 722.0070
	-Volume = 10777.8348
	+ 2 1.09003 2.78121e-06
	+ 4 0.945026 0
	+ 5 1.00003 7.07922e-06
	+ 6 109.47 0.00058961
	+---------------- Step 2220000 ----- CPU = 7325.2293 (sec) ----------------
	+TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392
	+PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264
	+E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078
	+E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519
	+Volume = 10964.0263
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 1.09016 1.07929e-06
	- 4 0.945142 0
	- 5 1.00015 4.20651e-06
	- 6 109.47 0.000434999
	----------------- Step 2225000 ----- CPU = 6249.9039 (sec) ----------------
	-TotEng = -3368.6161 KinEng = 650.1223 Temp = 300.1411
	-PotEng = -4018.7384 E_bond = 0.3419 E_angle = 2.9632
	-E_dihed = 0.5797 E_impro = 0.0000 E_vdwl = 759.0591
	-E_coul = 14699.4641 E_long = -19481.1464 Press = -203.2395
	-Volume = 10920.3240
	+ 2 1.08991 6.8462e-07
	+ 4 0.944923 0
	+ 5 0.99992 4.46818e-06
	+ 6 109.47 0.000392355
	+---------------- Step 2225000 ----- CPU = 7342.0503 (sec) ----------------
	+TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657
	+PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490
	+E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067
	+E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702
	+Volume = 11049.5744
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 1.09 1.19275e-07
	- 4 0.945 0
	- 5 1 3.94575e-06
	- 6 109.47 0.000376095
	----------------- Step 2230000 ----- CPU = 6264.4481 (sec) ----------------
	-TotEng = -3377.1952 KinEng = 654.3733 Temp = 302.1037
	-PotEng = -4031.5685 E_bond = 0.3605 E_angle = 4.3370
	-E_dihed = 1.7737 E_impro = 0.0000 E_vdwl = 776.4670
	-E_coul = 14667.9148 E_long = -19482.4214 Press = -132.0954
	-Volume = 10972.7400
	+ 2 1.09001 1.25565e-06
	+ 4 0.945012 1.66533e-15
	+ 5 1.00001 6.00831e-06
	+ 6 109.47 0.000613512
	+---------------- Step 2230000 ----- CPU = 7358.6420 (sec) ----------------
	+TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667
	+PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297
	+E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355
	+E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102
	+Volume = 11175.0908
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 1.08994 2.45805e-06
	- 4 0.944951 0
	- 5 0.999948 9.29828e-06
	- 6 109.47 0.00082381
	----------------- Step 2235000 ----- CPU = 6278.1434 (sec) ----------------
	-TotEng = -3403.3878 KinEng = 630.4621 Temp = 291.0647
	-PotEng = -4033.8499 E_bond = 0.0658 E_angle = 5.8408
	-E_dihed = 1.0489 E_impro = 0.0000 E_vdwl = 773.1116
	-E_coul = 14669.7349 E_long = -19483.6520 Press = 28.1026
	-Volume = 10947.8120
	+ 2 1.09005 2.09696e-07
	+ 4 0.945046 1.22125e-15
	+ 5 1.00005 4.89321e-06
	+ 6 109.47 0.000432911
	+---------------- Step 2235000 ----- CPU = 7375.3460 (sec) ----------------
	+TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513
	+PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933
	+E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466
	+E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503
	+Volume = 10771.7565
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 1.09005 4.67371e-07
	- 4 0.945044 0
	- 5 1.00005 3.33381e-06
	- 6 109.47 0.000374101
	----------------- Step 2240000 ----- CPU = 6292.6753 (sec) ----------------
	-TotEng = -3401.7094 KinEng = 638.8638 Temp = 294.9435
	-PotEng = -4040.5733 E_bond = 0.8188 E_angle = 3.9654
	-E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 749.4297
	-E_coul = 14686.2416 E_long = -19481.5287 Press = -294.1706
	-Volume = 10942.6357
	+ 2 1.08991 2.39835e-06
	+ 4 0.944922 0
	+ 5 0.999919 6.51317e-06
	+ 6 109.47 0.000553718
	+---------------- Step 2240000 ----- CPU = 7392.0380 (sec) ----------------
	+TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532
	+PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872
	+E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825
	+E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120
	+Volume = 11010.6301
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 1.08999 6.88222e-07
	- 4 0.944988 0
	- 5 0.999988 5.19904e-06
	- 6 109.47 0.000498434
	----------------- Step 2245000 ----- CPU = 6307.3845 (sec) ----------------
	-TotEng = -3323.5749 KinEng = 660.7844 Temp = 305.0635
	-PotEng = -3984.3593 E_bond = 0.6325 E_angle = 2.4224
	-E_dihed = 0.8815 E_impro = 0.0000 E_vdwl = 813.2362
	-E_coul = 14683.1200 E_long = -19484.6518 Press = 1128.1255
	-Volume = 11136.8078
	+ 2 1.0899 7.95115e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.85049e-06
	+ 6 109.47 0.000477436
	+---------------- Step 2245000 ----- CPU = 7408.7462 (sec) ----------------
	+TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784
	+PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104
	+E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081
	+E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452
	+Volume = 11058.1359
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 1.08991 8.88128e-07
	- 4 0.944923 0
	- 5 0.999919 7.41263e-06
	- 6 109.47 0.000713337
	----------------- Step 2250000 ----- CPU = 6322.1972 (sec) ----------------
	-TotEng = -3410.2303 KinEng = 655.3778 Temp = 302.5674
	-PotEng = -4065.6081 E_bond = 0.3421 E_angle = 6.9350
	-E_dihed = 0.2727 E_impro = 0.0000 E_vdwl = 732.1248
	-E_coul = 14675.8614 E_long = -19481.1441 Press = -1099.2276
	-Volume = 10920.8226
	+ 2 1.09008 2.37584e-06
	+ 4 0.945067 0
	+ 5 1.00007 1.24831e-05
	+ 6 109.47 0.000688337
	+---------------- Step 2250000 ----- CPU = 7425.6178 (sec) ----------------
	+TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087
	+PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544
	+E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996
	+E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652
	+Volume = 10962.1762
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 1.08995 3.15279e-07
	- 4 0.944954 0
	- 5 0.999952 3.77227e-06
	- 6 109.47 0.000388595
	----------------- Step 2255000 ----- CPU = 6334.4050 (sec) ----------------
	-TotEng = -3377.8921 KinEng = 672.6969 Temp = 310.5631
	-PotEng = -4050.5890 E_bond = 0.2385 E_angle = 5.9612
	-E_dihed = 0.2770 E_impro = 0.0000 E_vdwl = 804.7352
	-E_coul = 14624.4478 E_long = -19486.2487 Press = 617.6029
	-Volume = 10950.1875
	+ 2 1.08996 5.43887e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.99675e-06
	+ 6 109.47 0.000483831
	+---------------- Step 2255000 ----- CPU = 7441.5412 (sec) ----------------
	+TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760
	+PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639
	+E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667
	+E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527
	+Volume = 10940.8818
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 1.0899 4.0471e-06
	- 4 0.944915 2.55351e-15
	- 5 0.999911 6.67836e-06
	- 6 109.47 0.000852605
	----------------- Step 2260000 ----- CPU = 6346.4727 (sec) ----------------
	-TotEng = -3390.0726 KinEng = 661.5423 Temp = 305.4134
	-PotEng = -4051.6149 E_bond = 2.3054 E_angle = 3.2484
	-E_dihed = 0.5756 E_impro = 0.0000 E_vdwl = 793.7370
	-E_coul = 14634.3025 E_long = -19485.7838 Press = 542.1482
	-Volume = 10724.4668
	+ 2 1.08998 2.05938e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.92273e-06
	+ 6 109.47 0.000753611
	+---------------- Step 2260000 ----- CPU = 7457.2541 (sec) ----------------
	+TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061
	+PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003
	+E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476
	+E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422
	+Volume = 11079.2112
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 1.08993 2.25595e-07
	- 4 0.944936 1.9984e-15
	- 5 0.999933 3.73649e-06
	- 6 109.47 0.000366099
	----------------- Step 2265000 ----- CPU = 6359.3791 (sec) ----------------
	-TotEng = -3396.7717 KinEng = 634.3835 Temp = 292.8750
	-PotEng = -4031.1552 E_bond = 0.2757 E_angle = 1.2373
	-E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 746.7965
	-E_coul = 14705.8083 E_long = -19485.3650 Press = -246.5342
	-Volume = 10926.9956
	+ 2 1.08998 1.50027e-06
	+ 4 0.944987 0
	+ 5 0.999987 4.31318e-06
	+ 6 109.47 0.00036787
	+---------------- Step 2265000 ----- CPU = 7472.9572 (sec) ----------------
	+TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125
	+PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960
	+E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300
	+E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403
	+Volume = 10808.9322
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 1.09005 4.66677e-07
	- 4 0.94504 0
	- 5 1.00004 4.74867e-06
	- 6 109.47 0.000475329
	----------------- Step 2270000 ----- CPU = 6372.1391 (sec) ----------------
	-TotEng = -3332.8583 KinEng = 632.3878 Temp = 291.9537
	-PotEng = -3965.2461 E_bond = 0.2404 E_angle = 5.9057
	-E_dihed = 1.4924 E_impro = 0.0000 E_vdwl = 759.3172
	-E_coul = 14749.2664 E_long = -19481.4682 Press = -307.4742
	-Volume = 11462.8224
	+ 2 1.08996 5.89205e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.9866e-06
	+ 6 109.47 0.000459733
	+---------------- Step 2270000 ----- CPU = 7488.3026 (sec) ----------------
	+TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545
	+PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930
	+E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450
	+E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079
	+Volume = 10855.2044
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 1.09011 5.66352e-07
	- 4 0.945094 1.11022e-16
	- 5 1.0001 8.3513e-06
	- 6 109.47 0.000502855
	----------------- Step 2275000 ----- CPU = 6385.0292 (sec) ----------------
	-TotEng = -3388.5068 KinEng = 644.2629 Temp = 297.4360
	-PotEng = -4032.7697 E_bond = 0.3909 E_angle = 4.3200
	-E_dihed = 0.4821 E_impro = 0.0000 E_vdwl = 852.8643
	-E_coul = 14595.2234 E_long = -19486.0503 Press = 1630.0705
	-Volume = 10935.3954
	+ 2 1.08996 1.80698e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.60425e-05
	+ 6 109.47 0.00121607
	+---------------- Step 2275000 ----- CPU = 7503.8613 (sec) ----------------
	+TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050
	+PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239
	+E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126
	+E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337
	+Volume = 11216.5405
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 1.09001 3.21418e-06
	- 4 0.945006 0
	- 5 1.00001 1.03002e-05
	- 6 109.47 0.0009073
	----------------- Step 2280000 ----- CPU = 6398.6722 (sec) ----------------
	-TotEng = -3385.9233 KinEng = 643.5435 Temp = 297.1039
	-PotEng = -4029.4668 E_bond = 0.4329 E_angle = 5.0052
	-E_dihed = 0.3497 E_impro = 0.0000 E_vdwl = 811.1629
	-E_coul = 14638.5682 E_long = -19484.9857 Press = 723.1065
	-Volume = 10948.7536
	+ 2 1.09 4.3796e-07
	+ 4 0.945 0
	+ 5 1 6.7495e-06
	+ 6 109.47 0.000606573
	+---------------- Step 2280000 ----- CPU = 7520.8686 (sec) ----------------
	+TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012
	+PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447
	+E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755
	+E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977
	+Volume = 10965.2360
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 1.08989 6.2321e-07
	- 4 0.944908 0
	- 5 0.999903 7.08695e-06
	- 6 109.47 0.000895845
	----------------- Step 2285000 ----- CPU = 6412.5085 (sec) ----------------
	-TotEng = -3362.8658 KinEng = 656.0412 Temp = 302.8737
	-PotEng = -4018.9070 E_bond = 0.3139 E_angle = 4.2282
	-E_dihed = 0.3752 E_impro = 0.0000 E_vdwl = 782.9108
	-E_coul = 14675.4466 E_long = -19482.1817 Press = 146.0748
	-Volume = 11176.6292
	+ 2 1.09011 1.29915e-06
	+ 4 0.945091 0
	+ 5 1.0001 8.79736e-06
	+ 6 109.47 0.000725353
	+---------------- Step 2285000 ----- CPU = 7537.4992 (sec) ----------------
	+TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549
	+PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738
	+E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221
	+E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771
	+Volume = 11041.7466
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 1.08993 5.37825e-07
	- 4 0.944941 0
	- 5 0.999937 4.89912e-06
	- 6 109.47 0.000457243
	----------------- Step 2290000 ----- CPU = 6426.6132 (sec) ----------------
	-TotEng = -3343.7908 KinEng = 685.7766 Temp = 316.6016
	-PotEng = -4029.5675 E_bond = 0.7389 E_angle = 4.6208
	-E_dihed = 0.7434 E_impro = 0.0000 E_vdwl = 778.1117
	-E_coul = 14671.7993 E_long = -19485.5816 Press = 172.7351
	-Volume = 11007.3771
	+ 2 1.08983 4.48892e-07
	+ 4 0.944855 0
	+ 5 0.999847 3.8455e-06
	+ 6 109.47 0.000361219
	+---------------- Step 2290000 ----- CPU = 7554.4801 (sec) ----------------
	+TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738
	+PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518
	+E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252
	+E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607
	+Volume = 10767.6354
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 1.08987 5.73736e-07
	- 4 0.944886 0
	- 5 0.999879 6.95866e-06
	- 6 109.47 0.000717133
	----------------- Step 2295000 ----- CPU = 6441.5580 (sec) ----------------
	-TotEng = -3381.4188 KinEng = 692.2881 Temp = 319.6077
	-PotEng = -4073.7069 E_bond = 0.5951 E_angle = 4.2327
	-E_dihed = 0.1887 E_impro = 0.0000 E_vdwl = 793.7974
	-E_coul = 14610.1689 E_long = -19482.6898 Press = 486.6989
	-Volume = 10857.8046
	+ 2 1.09001 9.32835e-08
	+ 4 0.945006 0
	+ 5 1.00001 4.04803e-06
	+ 6 109.47 0.00036962
	+---------------- Step 2295000 ----- CPU = 7571.7256 (sec) ----------------
	+TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720
	+PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693
	+E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327
	+E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597
	+Volume = 10854.3910
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 1.08998 3.86113e-07
	- 4 0.944984 0
	- 5 0.999984 3.71113e-06
	- 6 109.47 0.000371735
	----------------- Step 2300000 ----- CPU = 6455.6258 (sec) ----------------
	-TotEng = -3374.4138 KinEng = 641.9484 Temp = 296.3675
	-PotEng = -4016.3622 E_bond = 0.0663 E_angle = 5.6992
	-E_dihed = 0.0927 E_impro = 0.0000 E_vdwl = 746.4245
	-E_coul = 14716.4728 E_long = -19485.1177 Press = 188.0519
	-Volume = 10720.7454
	+ 2 1.08999 9.64321e-07
	+ 4 0.944995 0
	+ 5 0.999995 7.41289e-06
	+ 6 109.47 0.000568952
	+---------------- Step 2300000 ----- CPU = 7588.2639 (sec) ----------------
	+TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241
	+PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865
	+E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045
	+E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637
	+Volume = 11256.1706
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 1.09009 8.48672e-07
	- 4 0.945078 0
	- 5 1.00008 1.12205e-05
	- 6 109.47 0.000907539
	----------------- Step 2305000 ----- CPU = 6469.4604 (sec) ----------------
	-TotEng = -3309.4558 KinEng = 668.6233 Temp = 308.6825
	-PotEng = -3978.0791 E_bond = 0.2103 E_angle = 3.8989
	-E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 753.9535
	-E_coul = 14748.4771 E_long = -19484.7236 Press = -148.2588
	-Volume = 11136.0989
	+ 2 1.08998 2.13698e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.21219e-06
	+ 6 109.47 0.000537912
	+---------------- Step 2305000 ----- CPU = 7604.3712 (sec) ----------------
	+TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436
	+PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630
	+E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084
	+E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256
	+Volume = 11049.8833
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 1.08998 1.9822e-06
	- 4 0.944978 0
	- 5 0.999978 7.70205e-06
	- 6 109.47 0.000758313
	----------------- Step 2310000 ----- CPU = 6484.0216 (sec) ----------------
	-TotEng = -3324.3038 KinEng = 660.6119 Temp = 304.9839
	-PotEng = -3984.9157 E_bond = 0.1842 E_angle = 3.9971
	-E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 775.3713
	-E_coul = 14719.8721 E_long = -19484.8985 Press = 252.4733
	-Volume = 11089.8122
	+ 2 1.08996 1.23584e-06
	+ 4 0.944963 0
	+ 5 0.999962 4.09401e-06
	+ 6 109.47 0.00049623
	+---------------- Step 2310000 ----- CPU = 7620.5731 (sec) ----------------
	+TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803
	+PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350
	+E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341
	+Volume = 11154.6890
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 1.09 7.07749e-08
	- 4 0.944996 9.99201e-16
	- 5 0.999996 3.36209e-06
	- 6 109.47 0.000374386
	----------------- Step 2315000 ----- CPU = 6498.0840 (sec) ----------------
	-TotEng = -3355.0514 KinEng = 650.7132 Temp = 300.4139
	-PotEng = -4005.7645 E_bond = 0.2367 E_angle = 3.4123
	-E_dihed = 0.8979 E_impro = 0.0000 E_vdwl = 774.2861
	-E_coul = 14699.8715 E_long = -19484.4691 Press = 290.7504
	-Volume = 10974.3359
	+ 2 1.08991 2.68502e-07
	+ 4 0.944924 0
	+ 5 0.99992 4.92924e-06
	+ 6 109.47 0.000364364
	+---------------- Step 2315000 ----- CPU = 7636.8741 (sec) ----------------
	+TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522
	+PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668
	+E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364
	+Volume = 10954.8819
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 1.08997 1.76994e-06
	- 4 0.944971 0
	- 5 0.99997 7.28543e-06
	- 6 109.47 0.000554243
	----------------- Step 2320000 ----- CPU = 6512.5360 (sec) ----------------
	-TotEng = -3361.6315 KinEng = 660.8009 Temp = 305.0711
	-PotEng = -4022.4323 E_bond = 0.5351 E_angle = 3.3640
	-E_dihed = 0.8141 E_impro = 0.0000 E_vdwl = 761.1225
	-E_coul = 14696.0537 E_long = -19484.3217 Press = -82.1264
	-Volume = 10950.1441
	+ 2 1.08997 3.1966e-06
	+ 4 0.944974 0
	+ 5 0.999974 6.81053e-06
	+ 6 109.47 0.000768356
	+---------------- Step 2320000 ----- CPU = 7653.2585 (sec) ----------------
	+TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542
	+PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463
	+E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293
	+E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773
	+Volume = 10993.5787
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 1.09004 7.30982e-07
	- 4 0.945033 0
	- 5 1.00004 4.01887e-06
	- 6 109.47 0.000444318
	----------------- Step 2325000 ----- CPU = 6527.4250 (sec) ----------------
	-TotEng = -3366.1475 KinEng = 652.6504 Temp = 301.3083
	-PotEng = -4018.7979 E_bond = 0.3500 E_angle = 4.6968
	-E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 750.0395
	-E_coul = 14709.6598 E_long = -19483.9101 Press = -76.2422
	-Volume = 10953.6804
	+ 2 1.09009 2.07192e-06
	+ 4 0.945074 0
	+ 5 1.00008 6.17944e-06
	+ 6 109.47 0.00049149
	+---------------- Step 2325000 ----- CPU = 7669.6143 (sec) ----------------
	+TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730
	+E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113
	+E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885
	+Volume = 10555.3246
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 1.09003 1.73138e-06
	- 4 0.945027 1.22125e-15
	- 5 1.00003 5.94748e-06
	- 6 109.47 0.000509775
	----------------- Step 2330000 ----- CPU = 6541.9546 (sec) ----------------
	-TotEng = -3370.1339 KinEng = 640.4779 Temp = 295.6886
	-PotEng = -4010.6117 E_bond = 0.3609 E_angle = 3.3149
	-E_dihed = 0.0904 E_impro = 0.0000 E_vdwl = 748.7508
	-E_coul = 14718.9611 E_long = -19482.0898 Press = -72.6495
	-Volume = 10790.1543
	+ 2 1.08996 9.07514e-07
	+ 4 0.94497 0
	+ 5 0.999968 3.63818e-06
	+ 6 109.47 0.000354044
	+---------------- Step 2330000 ----- CPU = 7686.0737 (sec) ----------------
	+TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133
	+PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917
	+E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427
	+E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537
	+Volume = 10733.8236
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 1.09005 7.0621e-07
	- 4 0.945046 0
	- 5 1.00005 6.52684e-06
	- 6 109.47 0.000493432
	----------------- Step 2335000 ----- CPU = 6556.6088 (sec) ----------------
	-TotEng = -3360.2539 KinEng = 643.3008 Temp = 296.9919
	-PotEng = -4003.5546 E_bond = 0.7486 E_angle = 3.9397
	-E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.3182
	-E_coul = 14707.0138 E_long = -19484.8178 Press = 255.1714
	-Volume = 10876.2506
	+ 2 1.09003 1.64657e-06
	+ 4 0.945023 0
	+ 5 1.00002 8.99136e-06
	+ 6 109.47 0.00073786
	+---------------- Step 2335000 ----- CPU = 7702.4580 (sec) ----------------
	+TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778
	+PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062
	+E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616
	+E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858
	+Volume = 10946.2165
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 1.09017 2.89323e-06
	- 4 0.945147 0
	- 5 1.00016 1.54972e-05
	- 6 109.47 0.00163788
	----------------- Step 2340000 ----- CPU = 6570.7109 (sec) ----------------
	-TotEng = -3425.7717 KinEng = 623.9683 Temp = 288.0667
	-PotEng = -4049.7400 E_bond = 0.8889 E_angle = 3.4615
	-E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 763.0561
	-E_coul = 14666.0600 E_long = -19484.4683 Press = -333.3483
	-Volume = 10973.9549
	+ 2 1.09008 2.85029e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.68959e-06
	+ 6 109.47 0.000406733
	+---------------- Step 2340000 ----- CPU = 7719.4792 (sec) ----------------
	+TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868
	+PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498
	+E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298
	+E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710
	+Volume = 11008.9967
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 1.08995 1.32423e-06
	- 4 0.944959 0
	- 5 0.999958 4.66418e-06
	- 6 109.47 0.000505233
	----------------- Step 2345000 ----- CPU = 6584.4173 (sec) ----------------
	-TotEng = -3406.7427 KinEng = 622.9988 Temp = 287.6190
	-PotEng = -4029.7415 E_bond = 2.2545 E_angle = 3.8732
	-E_dihed = 0.9124 E_impro = 0.0000 E_vdwl = 769.3780
	-E_coul = 14679.6425 E_long = -19485.8021 Press = -324.2305
	-Volume = 11143.4977
	+ 2 1.09003 1.83286e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.09152e-05
	+ 6 109.47 0.00110948
	+---------------- Step 2345000 ----- CPU = 7736.1460 (sec) ----------------
	+TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847
	+PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658
	+E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891
	+E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557
	+Volume = 11073.2603
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 1.0899 6.76463e-07
	- 4 0.944911 0
	- 5 0.999905 6.48027e-06
	- 6 109.47 0.000519388
	----------------- Step 2350000 ----- CPU = 6598.1346 (sec) ----------------
	-TotEng = -3341.3782 KinEng = 671.3364 Temp = 309.9350
	-PotEng = -4012.7146 E_bond = 0.3105 E_angle = 7.3043
	-E_dihed = 0.4735 E_impro = 0.0000 E_vdwl = 764.4403
	-E_coul = 14700.0910 E_long = -19485.3343 Press = 17.9674
	-Volume = 11109.1142
	+ 2 1.09 3.27511e-06
	+ 4 0.945004 0
	+ 5 1 7.16436e-06
	+ 6 109.47 0.000848847
	+---------------- Step 2350000 ----- CPU = 7752.9427 (sec) ----------------
	+TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172
	+PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572
	+E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776
	+E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783
	+Volume = 10880.0503
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 1.0901 1.38138e-06
	- 4 0.945085 0
	- 5 1.00009 1.00447e-05
	- 6 109.47 0.000799555
	----------------- Step 2355000 ----- CPU = 6611.8731 (sec) ----------------
	-TotEng = -3392.7183 KinEng = 634.0252 Temp = 292.7096
	-PotEng = -4026.7436 E_bond = 0.9704 E_angle = 3.9100
	-E_dihed = 0.1896 E_impro = 0.0000 E_vdwl = 765.2321
	-E_coul = 14686.1994 E_long = -19483.2450 Press = -17.6994
	-Volume = 10851.2932
	+ 2 1.0901 8.42599e-08
	+ 4 0.945083 0
	+ 5 1.00009 3.81834e-06
	+ 6 109.47 0.000354101
	+---------------- Step 2355000 ----- CPU = 7769.6878 (sec) ----------------
	+TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070
	+PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503
	+E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587
	+Volume = 10753.0607
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 1.08996 8.80518e-06
	- 4 0.94497 0
	- 5 0.999968 2.3607e-05
	- 6 109.47 0.00113709
	----------------- Step 2360000 ----- CPU = 6625.9256 (sec) ----------------
	-TotEng = -3326.4499 KinEng = 704.3893 Temp = 325.1945
	-PotEng = -4030.8392 E_bond = 0.8045 E_angle = 5.0017
	-E_dihed = 2.2908 E_impro = 0.0000 E_vdwl = 809.1280
	-E_coul = 14638.6662 E_long = -19486.7303 Press = 1064.9349
	-Volume = 10893.1236
	+ 2 1.09011 4.02983e-06
	+ 4 0.945095 0
	+ 5 1.0001 1.39973e-05
	+ 6 109.47 0.000911942
	+---------------- Step 2360000 ----- CPU = 7786.5968 (sec) ----------------
	+TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507
	+PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410
	+E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212
	+E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958
	+Volume = 10960.7997
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 1.08999 2.80154e-06
	- 4 0.944989 0
	- 5 0.999989 6.06282e-06
	- 6 109.47 0.000506571
	----------------- Step 2365000 ----- CPU = 6639.7989 (sec) ----------------
	-TotEng = -3430.5450 KinEng = 604.5625 Temp = 279.1076
	-PotEng = -4035.1075 E_bond = 0.1720 E_angle = 5.4247
	-E_dihed = 0.5836 E_impro = 0.0000 E_vdwl = 767.2294
	-E_coul = 14678.7074 E_long = -19487.2246 Press = 97.6689
	-Volume = 10730.7185
	+ 2 1.09 8.15296e-07
	+ 4 0.945003 0
	+ 5 1 9.56751e-06
	+ 6 109.47 0.000728504
	+---------------- Step 2365000 ----- CPU = 7803.6889 (sec) ----------------
	+TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353
	+PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501
	+E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404
	+E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654
	+Volume = 10963.4946
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 1.08989 2.47258e-07
	- 4 0.944908 0
	- 5 0.999904 3.71797e-06
	- 6 109.47 0.000363686
	----------------- Step 2370000 ----- CPU = 6653.9032 (sec) ----------------
	-TotEng = -3344.5077 KinEng = 682.2366 Temp = 314.9673
	-PotEng = -4026.7443 E_bond = 0.8434 E_angle = 3.6463
	-E_dihed = 1.0914 E_impro = 0.0000 E_vdwl = 771.3088
	-E_coul = 14676.0624 E_long = -19479.6966 Press = -68.5899
	-Volume = 11063.4288
	+ 2 1.09001 5.79344e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.73951e-06
	+ 6 109.47 0.000353594
	+---------------- Step 2370000 ----- CPU = 7820.7459 (sec) ----------------
	+TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221
	+PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055
	+E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768
	+E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770
	+Volume = 10942.5463
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 1.09028 1.32138e-06
	- 4 0.945241 0
	- 5 1.00026 1.07598e-05
	- 6 109.47 0.000847938
	----------------- Step 2375000 ----- CPU = 6667.5831 (sec) ----------------
	-TotEng = -3415.6812 KinEng = 628.1695 Temp = 290.0062
	-PotEng = -4043.8507 E_bond = 0.5858 E_angle = 5.1527
	-E_dihed = 1.4917 E_impro = 0.0000 E_vdwl = 732.6259
	-E_coul = 14700.4370 E_long = -19484.1437 Press = -932.9300
	-Volume = 11041.3445
	+ 2 1.08996 1.10262e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.19664e-06
	+ 6 109.47 0.000404937
	+---------------- Step 2375000 ----- CPU = 7837.7517 (sec) ----------------
	+TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077
	+PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075
	+E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585
	+E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943
	+Volume = 10897.4252
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 1.09 1.23653e-06
	- 4 0.945001 0
	- 5 1 7.38109e-06
	- 6 109.47 0.00069911
	----------------- Step 2380000 ----- CPU = 6680.3594 (sec) ----------------
	-TotEng = -3369.7438 KinEng = 636.9606 Temp = 294.0648
	-PotEng = -4006.7044 E_bond = 1.4997 E_angle = 4.0234
	-E_dihed = 1.1998 E_impro = 0.0000 E_vdwl = 713.7421
	-E_coul = 14759.1671 E_long = -19486.3365 Press = -1198.6708
	-Volume = 11044.4856
	+ 2 1.08995 9.30097e-07
	+ 4 0.94496 0
	+ 5 0.999958 7.76967e-06
	+ 6 109.47 0.000546457
	+---------------- Step 2380000 ----- CPU = 7853.0477 (sec) ----------------
	+TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680
	+PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212
	+E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498
	+E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376
	+Volume = 10944.9510
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 1.08993 6.8359e-07
	- 4 0.944939 1.33227e-15
	- 5 0.999936 5.47985e-06
	- 6 109.47 0.000397133
	----------------- Step 2385000 ----- CPU = 6694.2889 (sec) ----------------
	-TotEng = -3344.3301 KinEng = 659.4846 Temp = 304.4634
	-PotEng = -4003.8147 E_bond = 0.6652 E_angle = 3.2710
	-E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 753.8771
	-E_coul = 14724.1275 E_long = -19485.8492 Press = 30.6408
	-Volume = 10814.4392
	+ 2 1.08987 9.29752e-07
	+ 4 0.944887 0
	+ 5 0.999882 5.81673e-06
	+ 6 109.47 0.000465298
	+---------------- Step 2385000 ----- CPU = 7868.3983 (sec) ----------------
	+TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359
	+PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333
	+E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634
	+Volume = 10955.2415
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 1.09003 2.47043e-06
	- 4 0.945028 0
	- 5 1.00003 1.04563e-05
	- 6 109.47 0.000638255
	----------------- Step 2390000 ----- CPU = 6708.0460 (sec) ----------------
	-TotEng = -3392.5703 KinEng = 634.4443 Temp = 292.9031
	-PotEng = -4027.0147 E_bond = 0.0184 E_angle = 2.9236
	-E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 756.6299
	-E_coul = 14694.7498 E_long = -19481.6328 Press = 169.3518
	-Volume = 10700.8659
	+ 2 1.08993 8.6805e-07
	+ 4 0.944938 0
	+ 5 0.999936 5.2948e-06
	+ 6 109.47 0.000548264
	+---------------- Step 2390000 ----- CPU = 7883.6579 (sec) ----------------
	+TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065
	+PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141
	+E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928
	+E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403
	+Volume = 11076.0018
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 1.09005 2.2625e-06
	- 4 0.945042 0
	- 5 1.00004 8.69954e-06
	- 6 109.47 0.000928843
	----------------- Step 2395000 ----- CPU = 6721.4483 (sec) ----------------
	-TotEng = -3408.8654 KinEng = 649.3795 Temp = 299.7982
	-PotEng = -4058.2449 E_bond = 0.1179 E_angle = 4.1993
	-E_dihed = 0.8429 E_impro = 0.0000 E_vdwl = 766.2146
	-E_coul = 14654.1070 E_long = -19483.7266 Press = -322.7308
	-Volume = 10956.8484
	+ 2 1.09006 1.32073e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.23604e-06
	+ 6 109.47 0.000699858
	+---------------- Step 2395000 ----- CPU = 7899.1235 (sec) ----------------
	+TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867
	+PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343
	+E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947
	+E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702
	+Volume = 11092.4508
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 1.08986 3.27152e-06
	- 4 0.944881 0
	- 5 0.999875 8.85827e-06
	- 6 109.47 0.000789559
	----------------- Step 2400000 ----- CPU = 6734.3820 (sec) ----------------
	-TotEng = -3402.7028 KinEng = 650.4679 Temp = 300.3007
	-PotEng = -4053.1707 E_bond = 0.1203 E_angle = 4.2077
	-E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 739.9928
	-E_coul = 14685.4275 E_long = -19483.3137 Press = -486.6888
	-Volume = 10800.6718
	+ 2 1.09009 3.76484e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.71543e-06
	+ 6 109.47 0.000380906
	+---------------- Step 2400000 ----- CPU = 7914.4704 (sec) ----------------
	+TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055
	+PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558
	+E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789
	+E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323
	+Volume = 11034.7281
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 1.0899 6.05101e-07
	- 4 0.944909 0
	- 5 0.999905 3.63539e-06
	- 6 109.47 0.00038903
	----------------- Step 2405000 ----- CPU = 6748.2518 (sec) ----------------
	-TotEng = -3353.4470 KinEng = 684.0269 Temp = 315.7938
	-PotEng = -4037.4740 E_bond = 1.6295 E_angle = 3.4542
	-E_dihed = 0.6927 E_impro = 0.0000 E_vdwl = 749.7269
	-E_coul = 14692.4813 E_long = -19485.4586 Press = -237.8796
	-Volume = 10891.0265
	+ 2 1.08997 3.76451e-07
	+ 4 0.944971 0
	+ 5 0.99997 7.48701e-06
	+ 6 109.47 0.000490968
	+---------------- Step 2405000 ----- CPU = 7930.7518 (sec) ----------------
	+TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175
	+PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160
	+E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718
	+E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242
	+Volume = 10597.2101
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 1.08994 4.19261e-06
	- 4 0.944948 0
	- 5 0.999945 1.2484e-05
	- 6 109.47 0.000956101
	----------------- Step 2410000 ----- CPU = 6763.3214 (sec) ----------------
	-TotEng = -3437.2446 KinEng = 641.2833 Temp = 296.0605
	-PotEng = -4078.5279 E_bond = 0.1607 E_angle = 2.3989
	-E_dihed = 1.3652 E_impro = 0.0000 E_vdwl = 826.8247
	-E_coul = 14574.4957 E_long = -19483.7730 Press = 984.9078
	-Volume = 10779.9805
	+ 2 1.08994 9.46476e-07
	+ 4 0.944949 0
	+ 5 0.999946 5.46698e-06
	+ 6 109.47 0.000520235
	+---------------- Step 2410000 ----- CPU = 7946.7142 (sec) ----------------
	+TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908
	+PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937
	+E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241
	+E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366
	+Volume = 10848.1948
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 1.08993 1.56638e-06
	- 4 0.944939 0
	- 5 0.999936 5.52866e-06
	- 6 109.47 0.000704967
	----------------- Step 2415000 ----- CPU = 6777.9514 (sec) ----------------
	-TotEng = -3327.4874 KinEng = 678.9532 Temp = 313.4514
	-PotEng = -4006.4406 E_bond = 0.0431 E_angle = 5.6795
	-E_dihed = 0.3460 E_impro = 0.0000 E_vdwl = 759.5049
	-E_coul = 14712.0399 E_long = -19484.0540 Press = 70.9060
	-Volume = 10966.5300
	+ 2 1.08995 1.13831e-06
	+ 4 0.94496 0
	+ 5 0.999959 9.44972e-06
	+ 6 109.47 0.00104595
	+---------------- Step 2415000 ----- CPU = 7962.7547 (sec) ----------------
	+TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250
	+PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138
	+E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798
	+E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489
	+Volume = 11175.5228
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 1.08995 2.29187e-06
	- 4 0.944954 0
	- 5 0.999951 6.98316e-06
	- 6 109.47 0.000558646
	----------------- Step 2420000 ----- CPU = 6792.4712 (sec) ----------------
	-TotEng = -3322.2666 KinEng = 646.7540 Temp = 298.5861
	-PotEng = -3969.0206 E_bond = 0.2936 E_angle = 3.6174
	-E_dihed = 0.8189 E_impro = 0.0000 E_vdwl = 745.6929
	-E_coul = 14765.1879 E_long = -19484.6313 Press = -109.1082
	-Volume = 11184.9306
	+ 2 1.09006 3.34295e-07
	+ 4 0.945056 0
	+ 5 1.00006 5.35324e-06
	+ 6 109.47 0.000455373
	+---------------- Step 2420000 ----- CPU = 7979.3106 (sec) ----------------
	+TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707
	+PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983
	+E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706
	+E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754
	+Volume = 10923.1823
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 1.08991 1.91223e-06
	- 4 0.944923 0
	- 5 0.99992 1.11809e-05
	- 6 109.47 0.000943881
	----------------- Step 2425000 ----- CPU = 6806.7619 (sec) ----------------
	-TotEng = -3440.2546 KinEng = 626.1275 Temp = 289.0635
	-PotEng = -4066.3820 E_bond = 0.2189 E_angle = 2.6835
	-E_dihed = 0.4045 E_impro = 0.0000 E_vdwl = 862.7313
	-E_coul = 14549.0898 E_long = -19481.5100 Press = 1886.3263
	-Volume = 10736.9194
	+ 2 1.09016 8.13321e-08
	+ 4 0.945137 0
	+ 5 1.00015 3.27208e-06
	+ 6 109.47 0.000328122
	+---------------- Step 2425000 ----- CPU = 7996.1964 (sec) ----------------
	+TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665
	+PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394
	+E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522
	+E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101
	+Volume = 11043.4383
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 1.09007 2.0512e-07
	- 4 0.945065 0
	- 5 1.00007 5.31731e-06
	- 6 109.47 0.000445599
	----------------- Step 2430000 ----- CPU = 6820.6851 (sec) ----------------
	-TotEng = -3352.1774 KinEng = 647.7598 Temp = 299.0504
	-PotEng = -3999.9372 E_bond = 0.1356 E_angle = 1.9195
	-E_dihed = 0.6251 E_impro = 0.0000 E_vdwl = 805.1972
	-E_coul = 14675.0491 E_long = -19482.8638 Press = 1200.4923
	-Volume = 10890.0799
	+ 2 1.09001 7.08232e-07
	+ 4 0.945006 0
	+ 5 1.00001 5.68864e-06
	+ 6 109.47 0.000449183
	+---------------- Step 2430000 ----- CPU = 8013.2339 (sec) ----------------
	+TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212
	+PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694
	+E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817
	+E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365
	+Volume = 10802.2411
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 1.09002 7.86978e-07
	- 4 0.94502 0
	- 5 1.00002 4.86302e-06
	- 6 109.47 0.00043486
	----------------- Step 2435000 ----- CPU = 6834.6930 (sec) ----------------
	-TotEng = -3419.4873 KinEng = 635.6740 Temp = 293.4708
	-PotEng = -4055.1614 E_bond = 0.0286 E_angle = 2.5134
	-E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 776.0908
	-E_coul = 14653.7577 E_long = -19488.0438 Press = 0.2586
	-Volume = 10884.2338
	+ 2 1.08995 2.21424e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.35947e-06
	+ 6 109.47 0.000791174
	+---------------- Step 2435000 ----- CPU = 8030.5108 (sec) ----------------
	+TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998
	+PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088
	+E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569
	+E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326
	+Volume = 10960.1427
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 1.08989 7.43902e-07
	- 4 0.944906 0
	- 5 0.999901 5.39622e-06
	- 6 109.47 0.000470893
	----------------- Step 2440000 ----- CPU = 6848.5790 (sec) ----------------
	-TotEng = -3308.2462 KinEng = 676.8419 Temp = 312.4767
	-PotEng = -3985.0881 E_bond = 0.1584 E_angle = 5.1211
	-E_dihed = 0.3436 E_impro = 0.0000 E_vdwl = 730.5518
	-E_coul = 14763.9829 E_long = -19485.2458 Press = 40.5687
	-Volume = 10881.8609
	+ 2 1.09002 1.96614e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.93351e-06
	+ 6 109.47 0.000769918
	+---------------- Step 2440000 ----- CPU = 8046.6812 (sec) ----------------
	+TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247
	+PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354
	+E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823
	+E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160
	+Volume = 10896.8951
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 1.0899 2.58221e-07
	- 4 0.944911 0
	- 5 0.999907 3.93329e-06
	- 6 109.47 0.000363002
	----------------- Step 2445000 ----- CPU = 6862.4522 (sec) ----------------
	-TotEng = -3392.0904 KinEng = 634.4410 Temp = 292.9016
	-PotEng = -4026.5314 E_bond = 0.6303 E_angle = 5.2775
	-E_dihed = 0.1580 E_impro = 0.0000 E_vdwl = 775.4544
	-E_coul = 14677.6556 E_long = -19485.7071 Press = -78.9312
	-Volume = 11060.4749
	+ 2 1.08997 1.95275e-06
	+ 4 0.944975 0
	+ 5 0.999975 6.40918e-06
	+ 6 109.47 0.000567257
	+---------------- Step 2445000 ----- CPU = 8063.3675 (sec) ----------------
	+TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750
	+PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962
	+E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398
	+Volume = 10735.0062
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 1.08991 2.95185e-06
	- 4 0.944928 0
	- 5 0.999923 7.73993e-06
	- 6 109.47 0.000677305
	----------------- Step 2450000 ----- CPU = 6876.1939 (sec) ----------------
	-TotEng = -3433.4046 KinEng = 614.8202 Temp = 283.8433
	-PotEng = -4048.2248 E_bond = 0.8868 E_angle = 5.8969
	-E_dihed = 0.6744 E_impro = 0.0000 E_vdwl = 844.1935
	-E_coul = 14586.1895 E_long = -19486.0659 Press = 1334.5432
	-Volume = 10749.0758
	+ 2 1.09002 4.12206e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.45919e-06
	+ 6 109.47 0.000862958
	+---------------- Step 2450000 ----- CPU = 8080.2585 (sec) ----------------
	+TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382
	+PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058
	+E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734
	+E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152
	+Volume = 11055.0223
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 1.08992 3.07306e-06
	- 4 0.944931 0
	- 5 0.999928 5.40296e-06
	- 6 109.47 0.000607351
	----------------- Step 2455000 ----- CPU = 6889.9127 (sec) ----------------
	-TotEng = -3425.9603 KinEng = 614.6459 Temp = 283.7628
	-PotEng = -4040.6063 E_bond = 0.0369 E_angle = 4.6499
	-E_dihed = 0.7039 E_impro = 0.0000 E_vdwl = 809.2778
	-E_coul = 14630.1601 E_long = -19485.4348 Press = 615.4981
	-Volume = 10874.3865
	+ 2 1.08994 1.14116e-06
	+ 4 0.944944 0
	+ 5 0.999942 5.28283e-06
	+ 6 109.47 0.000453238
	+---------------- Step 2455000 ----- CPU = 8096.9692 (sec) ----------------
	+TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333
	+PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801
	+E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796
	+E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842
	+Volume = 10913.5152
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 1.08991 1.27054e-06
	- 4 0.944919 0
	- 5 0.999915 4.49058e-06
	- 6 109.47 0.000429304
	----------------- Step 2460000 ----- CPU = 6903.8750 (sec) ----------------
	-TotEng = -3342.0577 KinEng = 677.8938 Temp = 312.9624
	-PotEng = -4019.9515 E_bond = 0.1964 E_angle = 3.8735
	-E_dihed = 0.2322 E_impro = 0.0000 E_vdwl = 741.5646
	-E_coul = 14716.5725 E_long = -19482.3907 Press = -332.0942
	-Volume = 10938.8036
	+ 2 1.08999 1.36825e-06
	+ 4 0.944992 0
	+ 5 0.999992 5.0658e-06
	+ 6 109.47 0.000464407
	+---------------- Step 2460000 ----- CPU = 8113.5982 (sec) ----------------
	+TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076
	+PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877
	+E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311
	+E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637
	+Volume = 10951.9328
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 1.08994 3.97223e-07
	- 4 0.944951 0
	- 5 0.999949 7.57576e-06
	- 6 109.47 0.000687162
	----------------- Step 2465000 ----- CPU = 6918.0319 (sec) ----------------
	-TotEng = -3424.8504 KinEng = 652.9515 Temp = 301.4473
	-PotEng = -4077.8019 E_bond = 1.0423 E_angle = 3.7545
	-E_dihed = 0.5372 E_impro = 0.0000 E_vdwl = 806.4125
	-E_coul = 14596.9780 E_long = -19486.5263 Press = 825.5795
	-Volume = 10810.6176
	+ 2 1.09006 1.67767e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.57303e-06
	+ 6 109.47 0.000462166
	+---------------- Step 2465000 ----- CPU = 8130.4449 (sec) ----------------
	+TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389
	+PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815
	+E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511
	+E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942
	+Volume = 10713.3461
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 1.09009 1.17739e-06
	- 4 0.945075 0
	- 5 1.00008 4.20716e-06
	- 6 109.47 0.000400251
	----------------- Step 2470000 ----- CPU = 6931.9027 (sec) ----------------
	-TotEng = -3311.9604 KinEng = 675.2746 Temp = 311.7532
	-PotEng = -3987.2350 E_bond = 0.1852 E_angle = 3.2237
	-E_dihed = 0.3783 E_impro = 0.0000 E_vdwl = 757.1068
	-E_coul = 14736.4106 E_long = -19484.5397 Press = 348.6255
	-Volume = 10962.7162
	+ 2 1.0899 5.35326e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.45796e-06
	+ 6 109.47 0.000374872
	+---------------- Step 2470000 ----- CPU = 8147.2834 (sec) ----------------
	+TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788
	+PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961
	+E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275
	+Volume = 10985.2779
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 1.08988 2.28592e-06
	- 4 0.944896 0
	- 5 0.999889 6.74812e-06
	- 6 109.47 0.000803372
	----------------- Step 2475000 ----- CPU = 6945.7034 (sec) ----------------
	-TotEng = -3385.9712 KinEng = 637.2841 Temp = 294.2141
	-PotEng = -4023.2553 E_bond = 0.4104 E_angle = 2.4334
	-E_dihed = 0.3723 E_impro = 0.0000 E_vdwl = 711.7099
	-E_coul = 14744.5109 E_long = -19482.6921 Press = -1042.6465
	-Volume = 10906.0851
	+ 2 1.08995 2.07454e-06
	+ 4 0.944956 0
	+ 5 0.999953 6.28707e-06
	+ 6 109.47 0.00074402
	+---------------- Step 2475000 ----- CPU = 8164.0542 (sec) ----------------
	+TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030
	+PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039
	+E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023
	+Volume = 11089.8628
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 1.09001 3.6837e-07
	- 4 0.945008 0
	- 5 1.00001 4.99075e-06
	- 6 109.47 0.000396302
	----------------- Step 2480000 ----- CPU = 6959.8493 (sec) ----------------
	-TotEng = -3378.2949 KinEng = 636.8213 Temp = 294.0005
	-PotEng = -4015.1162 E_bond = 0.4109 E_angle = 4.9180
	-E_dihed = 0.7060 E_impro = 0.0000 E_vdwl = 746.0385
	-E_coul = 14717.2289 E_long = -19484.4186 Press = -111.8875
	-Volume = 10851.2401
	+ 2 1.09013 2.10709e-06
	+ 4 0.945111 0
	+ 5 1.00012 5.28726e-06
	+ 6 109.47 0.000549985
	+---------------- Step 2480000 ----- CPU = 8180.5396 (sec) ----------------
	+TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026
	+PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486
	+E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533
	+E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428
	+Volume = 10931.2764
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 1.09 8.9547e-07
	- 4 0.945002 0
	- 5 1 7.11675e-06
	- 6 109.47 0.000697673
	----------------- Step 2485000 ----- CPU = 6973.5592 (sec) ----------------
	-TotEng = -3401.0606 KinEng = 655.4622 Temp = 302.6064
	-PotEng = -4056.5228 E_bond = 0.1243 E_angle = 3.4724
	-E_dihed = 0.8521 E_impro = 0.0000 E_vdwl = 786.2014
	-E_coul = 14638.3584 E_long = -19485.5315 Press = -22.0551
	-Volume = 11033.7608
	+ 2 1.08997 2.40774e-06
	+ 4 0.944976 0
	+ 5 0.999976 6.63149e-06
	+ 6 109.47 0.000853951
	+---------------- Step 2485000 ----- CPU = 8196.9148 (sec) ----------------
	+TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279
	+PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371
	+E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866
	+E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377
	+Volume = 11045.6976
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 1.09005 1.58932e-06
	- 4 0.945047 0
	- 5 1.00005 5.57081e-06
	- 6 109.47 0.000649677
	----------------- Step 2490000 ----- CPU = 6987.8040 (sec) ----------------
	-TotEng = -3322.9044 KinEng = 655.3816 Temp = 302.5692
	-PotEng = -3978.2860 E_bond = 0.0787 E_angle = 4.3430
	-E_dihed = 0.1681 E_impro = 0.0000 E_vdwl = 738.0044
	-E_coul = 14764.4706 E_long = -19485.3508 Press = 29.2231
	-Volume = 10846.4900
	+ 2 1.08992 2.11742e-06
	+ 4 0.94493 0
	+ 5 0.999926 8.55577e-06
	+ 6 109.47 0.000759038
	+---------------- Step 2490000 ----- CPU = 8213.2809 (sec) ----------------
	+TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957
	+PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490
	+E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748
	+E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365
	+Volume = 11118.3115
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 1.08997 1.25964e-06
	- 4 0.944974 0
	- 5 0.999973 5.93195e-06
	- 6 109.47 0.000586154
	----------------- Step 2495000 ----- CPU = 7001.5789 (sec) ----------------
	-TotEng = -3368.7690 KinEng = 626.7835 Temp = 289.3664
	-PotEng = -3995.5525 E_bond = 0.1688 E_angle = 3.4765
	-E_dihed = 0.8597 E_impro = 0.0000 E_vdwl = 746.0156
	-E_coul = 14737.3045 E_long = -19483.3776 Press = -543.9777
	-Volume = 11275.2934
	+ 2 1.09004 1.24516e-07
	+ 4 0.945031 0
	+ 5 1.00003 3.68079e-06
	+ 6 109.47 0.000353323
	+---------------- Step 2495000 ----- CPU = 8230.1357 (sec) ----------------
	+TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940
	+PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290
	+E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041
	+E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309
	+Volume = 10811.2197
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 1.0901 1.65544e-06
	- 4 0.945087 1.33227e-15
	- 5 1.00009 4.70168e-06
	- 6 109.47 0.000419489
	----------------- Step 2500000 ----- CPU = 7015.7027 (sec) ----------------
	-TotEng = -3418.1649 KinEng = 625.2149 Temp = 288.6422
	-PotEng = -4043.3798 E_bond = 0.8096 E_angle = 3.0500
	-E_dihed = 1.2222 E_impro = 0.0000 E_vdwl = 771.7240
	-E_coul = 14663.4159 E_long = -19483.6015 Press = -89.4154
	-Volume = 10872.6230
	-Loop time of 7015.7 on 8 procs for 2500000 steps with 1090 atoms
	-
	-Pair time (%) = 3627.17 (51.7007)
	-Bond time (%) = 9.32884 (0.132971)
	-Kspce time (%) = 1291.61 (18.4103)
	-Neigh time (%) = 487.964 (6.95531)
	-Comm time (%) = 702.472 (10.0129)
	-Outpt time (%) = 0.228483 (0.00325674)
	-Other time (%) = 896.929 (12.7846)
	+ 2 1.09009 2.16912e-06
	+ 4 0.945081 0
	+ 5 1.00009 8.43249e-06
	+ 6 109.47 0.000802281
	+---------------- Step 2500000 ----- CPU = 8246.7399 (sec) ----------------
	+TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959
	+PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100
	+E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476
	+E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027
	+Volume = 11069.8617
	+Loop time of 8246.74 on 6 procs for 2500000 steps with 1090 atoms

	-FFT time (% of Kspce) = 155.742 (12.058)
	-FFT Gflps 3d (1d only) = 4.1356 52.6917
	+Pair time (%) = 4668.81 (56.614)
	+Bond time (%) = 13.635 (0.165338)
	+Kspce time (%) = 1262.9 (15.314)
	+Neigh time (%) = 688.164 (8.34468)
	+Comm time (%) = 583.322 (7.07337)
	+Outpt time (%) = 0.0949645 (0.00115154)
	+Other time (%) = 1029.81 (12.4875)

	-Nlocal: 136.25 ave 149 max 128 min
	-Histogram: 2 1 1 1 0 1 0 0 1 1
	-Nghost: 4227 ave 4304 max 4165 min
	-Histogram: 2 0 2 0 1 0 0 1 1 1
	-Neighs: 49472.5 ave 57843 max 44341 min
	-Histogram: 1 2 1 1 0 2 0 0 0 1
	+Nlocal: 181.667 ave 193 max 170 min
	+Histogram: 1 0 1 0 0 2 1 0 0 1
	+Nghost: 4813.33 ave 4893 max 4736 min
	+Histogram: 1 1 0 0 0 1 2 0 0 1
	+Neighs: 64773.3 ave 68618 max 59375 min
	+Histogram: 1 0 0 1 1 0 0 1 0 2

	-Total # of neighbors = 395780
	-Ave neighs/atom = 363.101
	+Total # of neighbors = 388640
	+Ave neighs/atom = 356.55
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 206182
	-Dangerous builds = 32942
	+Neighbor list builds = 206212
	+Dangerous builds = 33124

	write_restart restart.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267748
	+ G vector (1/distance) = 0.267244
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.025808
	- estimated relative force accuracy = 7.772e-05
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267748
	+ G vector (1/distance) = 0.267244
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.025808
	- estimated relative force accuracy = 7.772e-05
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fep01/data.0.lmp b/examples/USER/fep/CC-CO/fep01/data.0.lmp
	new file mode 100644
	index 000000000..f951862a7
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/fep01/data.0.lmp
	@@ -0,0 +1,2275 @@
	+created by fftool
	+
	+1090 atoms
	+729 bonds
	+377 angles
	+16 dihedrals
	+
	+8 atom types
	+5 bond types
	+6 angle types
	+4 dihedral types
	+
	+-13.443762 13.443762 xlo xhi
	+-13.443762 13.443762 ylo yhi
	+-13.443762 13.443762 zlo zhi
	+
	+Masses
	+
	+ 1 12.011 # C-CO
	+ 2 12.011 # C-D
	+ 3 1.008 # H-D
	+ 4 1.008 # H-H1
	+ 5 15.999 # OHD-
	+ 6 1.008 # HOD-
	+ 7 1.008 # Hw
	+ 8 15.999 # Ow
	+
	+Bond Coeffs
	+
	+ 1 268.0 1.529 # CT-CT
	+ 2 340.0 1.090 # HC-CT
	+ 3 320.0 1.410 # CT-OH
	+ 4 553.0 0.945 # HO-OH
	+ 5 517.6 1.000 # Ow-Hw
	+
	+Angle Coeffs
	+
	+ 1 37.50 110.70 # HC-CT-CT
	+ 2 50.00 0.00 # CT-CT-OH
	+ 3 33.00 107.80 # HC-CT-HC
	+ 4 35.00 109.50 # HC-CT-OH
	+ 5 55.00 108.50 # CT-OH-HO
	+ 6 37.95 109.47 # Hw-Ow-Hw
	+
	+Dihedral Coeffs
	+
	+ 1 0.0000 0.0000 0.3180 0.0000 # HC-CT-CT-HC
	+ 2 0.0000 0.0000 0.0000 0.0000 # HC-CT-CT-OH
	+ 3 0.0000 0.0000 0.0000 0.0000 # CT-CT-OH-HO
	+ 4 0.0000 0.0000 0.4500 0.0000 # HC-CT-OH-HO
	+
	+Atoms
	+
	+ 1 1 1 -0.180 8.159277e+00 -8.121609e+00 -1.075121e+01 # C-CO CC->CO
	+ 2 1 2 -0.180 8.201609e+00 -9.516874e+00 -1.012729e+01 # C-D CC->CO
	+ 3 1 3 0.060 7.269180e+00 -9.706048e+00 -9.595411e+00 # H-D CC->CO
	+ 4 1 3 0.060 8.329458e+00 -1.026259e+01 -1.091193e+01 # H-D CC->CO
	+ 5 1 3 0.060 9.036410e+00 -9.578061e+00 -9.429099e+00 # H-D CC->CO
	+ 6 1 4 0.060 9.091706e+00 -7.932435e+00 -1.128308e+01 # H-H1 CC->CO
	+ 7 1 4 0.060 8.031428e+00 -7.375893e+00 -9.966567e+00 # H-H1 CC->CO
	+ 8 1 4 0.060 7.324476e+00 -8.060422e+00 -1.144940e+01 # H-H1 CC->CO
	+ 9 1 5 0.000 8.175736e+00 -9.404665e+00 -1.016675e+01 # OHD- CC->CO
	+ 10 1 6 0.000 7.361988e+00 -9.553697e+00 -9.709989e+00 # HOD- CC->CO
	+ 11 2 7 0.424 -4.872986e+00 9.157593e+00 1.141906e+01 # Hw SPCE
	+ 12 2 8 -0.848 -5.720765e+00 9.687926e+00 1.141462e+01 # Ow SPCE
	+ 13 2 7 0.424 -6.503120e+00 9.065564e+00 1.139041e+01 # Hw SPCE
	+ 14 3 7 0.424 9.673693e+00 7.487003e+00 8.594682e+00 # Hw SPCE
	+ 15 3 8 -0.848 1.015518e+01 8.361404e+00 8.654610e+00 # Ow SPCE
	+ 16 3 7 0.424 9.601899e+00 9.076537e+00 8.227458e+00 # Hw SPCE
	+ 17 4 7 0.424 -1.520270e+00 1.884702e+00 2.641621e+00 # Hw SPCE
	+ 18 4 8 -0.848 -1.987250e+00 2.092154e+00 1.782033e+00 # Ow SPCE
	+ 19 4 7 0.424 -2.975897e+00 2.095794e+00 1.932245e+00 # Hw SPCE
	+ 20 5 7 0.424 1.125252e+01 7.285555e+00 1.139511e+01 # Hw SPCE
	+ 21 5 8 -0.848 1.106015e+01 6.304232e+00 1.139452e+01 # Ow SPCE
	+ 22 5 7 0.424 1.007084e+01 6.158501e+00 1.140000e+01 # Hw SPCE
	+ 23 6 7 0.424 7.247656e+00 -4.900914e+00 8.495419e+00 # Hw SPCE
	+ 24 6 8 -0.848 7.532208e+00 -5.859035e+00 8.527602e+00 # Ow SPCE
	+ 25 6 7 0.424 6.723284e+00 -6.446894e+00 8.535490e+00 # Hw SPCE
	+ 26 7 7 0.424 1.136260e+01 1.889066e+00 1.139662e+01 # Hw SPCE
	+ 27 7 8 -0.848 1.139079e+01 2.887233e+00 1.134306e+01 # Ow SPCE
	+ 28 7 7 0.424 1.110409e+01 3.180307e+00 1.043096e+01 # Hw SPCE
	+ 29 8 7 0.424 -1.015598e+01 -1.139692e+01 1.112429e+01 # Hw SPCE
	+ 30 8 8 -0.848 -9.179512e+00 -1.141638e+01 1.133908e+01 # Ow SPCE
	+ 31 8 7 0.424 -8.841779e+00 -1.048060e+01 1.144030e+01 # Hw SPCE
	+ 32 9 7 0.424 6.077890e+00 1.039195e+01 -4.561198e+00 # Hw SPCE
	+ 33 9 8 -0.848 5.813886e+00 1.128495e+01 -4.925685e+00 # Ow SPCE
	+ 34 9 7 0.424 4.824419e+00 1.140100e+01 -4.839158e+00 # Hw SPCE
	+ 35 10 7 0.424 -9.295744e+00 6.199774e+00 1.042502e+01 # Hw SPCE
	+ 36 10 8 -0.848 -9.521061e+00 6.606010e+00 1.131058e+01 # Ow SPCE
	+ 37 10 7 0.424 -9.051689e+00 7.484098e+00 1.140358e+01 # Hw SPCE
	+ 38 11 7 0.424 -1.140469e+01 -6.557267e+00 3.001760e+00 # Hw SPCE
	+ 39 11 8 -0.848 -1.104366e+01 -7.040092e+00 2.203924e+00 # Ow SPCE
	+ 40 11 7 0.424 -1.140276e+01 -7.973260e+00 2.188381e+00 # Hw SPCE
	+ 41 12 7 0.424 -8.171279e+00 9.630388e+00 6.130270e-01 # Hw SPCE
	+ 42 12 8 -0.848 -7.467745e+00 9.909738e+00 -4.042800e-02 # Ow SPCE
	+ 43 12 7 0.424 -7.634997e+00 9.465392e+00 -9.205320e-01 # Hw SPCE
	+ 44 13 7 0.424 -7.753893e+00 -4.536483e+00 1.135585e+01 # Hw SPCE
	+ 45 13 8 -0.848 -7.322808e+00 -3.650743e+00 1.118371e+01 # Ow SPCE
	+ 46 13 7 0.424 -7.968757e+00 -2.918268e+00 1.139872e+01 # Hw SPCE
	+ 47 14 7 0.424 -1.139340e+01 2.901519e+00 3.944157e+00 # Hw SPCE
	+ 48 14 8 -0.848 -1.140883e+01 3.580952e+00 4.677732e+00 # Ow SPCE
	+ 49 14 7 0.424 -1.095432e+01 4.416149e+00 4.368101e+00 # Hw SPCE
	+ 50 15 7 0.424 -1.060172e+00 -8.663487e+00 1.140143e+01 # Hw SPCE
	+ 51 15 8 -0.848 -1.277170e-01 -8.302859e+00 1.137963e+01 # Ow SPCE
	+ 52 15 7 0.424 1.292730e-01 -8.100196e+00 1.043471e+01 # Hw SPCE
	+ 53 16 7 0.424 -1.039741e+01 -9.514386e+00 8.140909e+00 # Hw SPCE
	+ 54 16 8 -0.848 -9.559531e+00 -9.536869e+00 8.686301e+00 # Ow SPCE
	+ 55 16 7 0.424 -8.881333e+00 -1.011429e+01 8.231735e+00 # Hw SPCE
	+ 56 17 7 0.424 -1.082045e+01 5.194641e+00 -3.280468e+00 # Hw SPCE
	+ 57 17 8 -0.848 -1.140033e+01 5.493481e+00 -4.038380e+00 # Ow SPCE
	+ 58 17 7 0.424 -1.140042e+01 4.794630e+00 -4.753647e+00 # Hw SPCE
	+ 59 18 7 0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00 # Hw SPCE
	+ 60 18 8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00 # Ow SPCE
	+ 61 18 7 0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00 # Hw SPCE
	+ 62 19 7 0.424 -7.285092e+00 8.231895e+00 3.382335e+00 # Hw SPCE
	+ 63 19 8 -0.848 -6.719114e+00 8.591390e+00 4.124246e+00 # Ow SPCE
	+ 64 19 7 0.424 -7.251933e+00 8.611495e+00 4.970236e+00 # Hw SPCE
	+ 65 20 7 0.424 -2.314652e+00 8.682530e-01 8.807110e+00 # Hw SPCE
	+ 66 20 8 -0.848 -1.678283e+00 1.638618e+00 8.767445e+00 # Ow SPCE
	+ 67 20 7 0.424 -8.159090e-01 1.381364e+00 9.203485e+00 # Hw SPCE
	+ 68 21 7 0.424 8.780793e+00 -7.190200e-02 -8.139448e+00 # Hw SPCE
	+ 69 21 8 -0.848 8.926126e+00 -6.487440e-01 -8.943271e+00 # Ow SPCE
	+ 70 21 7 0.424 8.050211e+00 -1.023041e+00 -9.247695e+00 # Hw SPCE
	+ 71 22 7 0.424 -6.329076e+00 -1.130284e+01 1.002305e+01 # Hw SPCE
	+ 72 22 8 -0.848 -5.782074e+00 -1.046909e+01 9.947868e+00 # Ow SPCE
	+ 73 22 7 0.424 -6.388401e+00 -9.674621e+00 9.913471e+00 # Hw SPCE
	+ 74 23 7 0.424 6.674662e+00 7.369265e+00 -7.360173e+00 # Hw SPCE
	+ 75 23 8 -0.848 6.960104e+00 6.850787e+00 -6.554132e+00 # Ow SPCE
	+ 76 23 7 0.424 7.306048e+00 5.956600e+00 -6.838299e+00 # Hw SPCE
	+ 77 24 7 0.424 1.092709e+01 -4.811875e+00 1.140017e+01 # Hw SPCE
	+ 78 24 8 -0.848 9.992008e+00 -4.726897e+00 1.105609e+01 # Ow SPCE
	+ 79 24 7 0.424 9.440930e+00 -5.488583e+00 1.139689e+01 # Hw SPCE
	+ 80 25 7 0.424 1.051569e+01 -1.146856e+01 -3.224726e+00 # Hw SPCE
	+ 81 25 8 -0.848 1.142616e+01 -1.128896e+01 -2.852194e+00 # Ow SPCE
	+ 82 25 7 0.424 1.140881e+01 -1.140503e+01 -1.859105e+00 # Hw SPCE
	+ 83 26 7 0.424 5.013307e+00 1.370324e+00 9.728877e+00 # Hw SPCE
	+ 84 26 8 -0.848 5.290696e+00 4.095700e-01 9.726119e+00 # Ow SPCE
	+ 85 26 7 0.424 6.288671e+00 3.508470e-01 9.701674e+00 # Hw SPCE
	+ 86 27 7 0.424 -1.405146e+00 -9.760930e-01 6.362424e+00 # Hw SPCE
	+ 87 27 8 -0.848 -1.159065e+00 -1.711439e+00 6.993859e+00 # Ow SPCE
	+ 88 27 7 0.424 -1.965653e+00 -1.984414e+00 7.518169e+00 # Hw SPCE
	+ 89 28 7 0.424 -1.795257e+00 8.732087e+00 6.384418e+00 # Hw SPCE
	+ 90 28 8 -0.848 -1.552382e+00 8.418233e+00 5.466536e+00 # Ow SPCE
	+ 91 28 7 0.424 -2.271621e+00 8.680814e+00 4.823305e+00 # Hw SPCE
	+ 92 29 7 0.424 -4.486562e+00 8.872671e+00 -4.119516e+00 # Hw SPCE
	+ 93 29 8 -0.848 -5.482064e+00 8.818732e+00 -4.197400e+00 # Ow SPCE
	+ 94 29 7 0.424 -5.853896e+00 8.347230e+00 -3.397758e+00 # Hw SPCE
	+ 95 30 7 0.424 8.438139e+00 -7.475445e+00 3.182280e+00 # Hw SPCE
	+ 96 30 8 -0.848 8.011997e+00 -8.155102e+00 2.585230e+00 # Ow SPCE
	+ 97 30 7 0.424 8.576514e+00 -8.980233e+00 2.563336e+00 # Hw SPCE
	+ 98 31 7 0.424 1.740308e+00 -1.077866e+01 -1.140295e+01 # Hw SPCE
	+ 99 31 8 -0.848 1.305169e+00 -9.878395e+00 -1.141643e+01 # Ow SPCE
	+ 100 31 7 0.424 2.007449e+00 -9.168013e+00 -1.136994e+01 # Hw SPCE
	+ 101 32 7 0.424 -5.331565e+00 6.966858e+00 1.490354e+00 # Hw SPCE
	+ 102 32 8 -0.848 -5.759340e+00 7.456487e+00 7.305690e-01 # Ow SPCE
	+ 103 32 7 0.424 -5.817183e+00 6.852829e+00 -6.457300e-02 # Hw SPCE
	+ 104 33 7 0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01 # Hw SPCE
	+ 105 33 8 -0.848 -1.082253e+01 -1.370631e+00 4.001490e-01 # Ow SPCE
	+ 106 33 7 0.424 -1.140074e+01 -9.138340e-01 1.076173e+00 # Hw SPCE
	+ 107 34 7 0.424 -4.475513e+00 5.456767e+00 1.138509e+01 # Hw SPCE
	+ 108 34 8 -0.848 -5.172396e+00 6.173782e+00 1.140072e+01 # Ow SPCE
	+ 109 34 7 0.424 -5.596201e+00 6.246421e+00 1.049789e+01 # Hw SPCE
	+ 110 35 7 0.424 4.880282e+00 -5.157470e-01 -3.577670e-01 # Hw SPCE
	+ 111 35 8 -0.848 5.323972e+00 -1.630660e-01 -1.181633e+00 # Ow SPCE
	+ 112 35 7 0.424 5.966166e+00 -8.447610e-01 -1.532174e+00 # Hw SPCE
	+ 113 36 7 0.424 1.822236e+00 -5.522966e+00 -5.230312e+00 # Hw SPCE
	+ 114 36 8 -0.848 1.335604e+00 -6.395615e+00 -5.271195e+00 # Ow SPCE
	+ 115 36 7 0.424 1.969849e+00 -7.140892e+00 -5.065536e+00 # Hw SPCE
	+ 116 37 7 0.424 5.918430e+00 -1.333435e+00 7.247587e+00 # Hw SPCE
	+ 117 37 8 -0.848 6.392487e+00 -1.358371e+00 6.367445e+00 # Ow SPCE
	+ 118 37 7 0.424 6.513981e+00 -4.257130e-01 6.027757e+00 # Hw SPCE
	+ 119 38 7 0.424 2.622830e-01 2.966051e+00 5.043658e+00 # Hw SPCE
	+ 120 38 8 -0.848 4.483850e-01 2.172986e+00 5.623670e+00 # Ow SPCE
	+ 121 38 7 0.424 1.410884e+00 2.176946e+00 5.894926e+00 # Hw SPCE
	+ 122 39 7 0.424 -2.061820e-01 1.134935e+01 8.296572e+00 # Hw SPCE
	+ 123 39 8 -0.848 -3.037270e-01 1.036110e+01 8.414233e+00 # Ow SPCE
	+ 124 39 7 0.424 6.015880e-01 9.944037e+00 8.494625e+00 # Hw SPCE
	+ 125 40 7 0.424 6.605634e+00 3.283242e+00 1.140311e+01 # Hw SPCE
	+ 126 40 8 -0.848 7.327993e+00 2.591724e+00 1.140333e+01 # Ow SPCE
	+ 127 40 7 0.424 8.220739e+00 3.042284e+00 1.140376e+01 # Hw SPCE
	+ 128 41 7 0.424 -1.130930e+01 8.870904e+00 9.997015e+00 # Hw SPCE
	+ 129 41 8 -0.848 -1.140688e+01 9.755098e+00 1.045383e+01 # Ow SPCE
	+ 130 41 7 0.424 -1.109940e+01 9.676084e+00 1.140210e+01 # Hw SPCE
	+ 131 42 7 0.424 -1.115272e+01 1.100712e+01 -4.864632e+00 # Hw SPCE
	+ 132 42 8 -0.848 -1.141559e+01 1.134117e+01 -5.769786e+00 # Ow SPCE
	+ 133 42 7 0.424 -1.060104e+01 1.142436e+01 -6.343887e+00 # Hw SPCE
	+ 134 43 7 0.424 -2.932548e+00 8.308430e+00 2.003450e-01 # Hw SPCE
	+ 135 43 8 -0.848 -3.248567e+00 8.656108e+00 -6.824080e-01 # Ow SPCE
	+ 136 43 7 0.424 -3.310091e+00 7.901165e+00 -1.335306e+00 # Hw SPCE
	+ 137 44 7 0.424 1.681016e+00 -5.562530e-01 -1.084690e-01 # Hw SPCE
	+ 138 44 8 -0.848 1.088702e+00 2.410750e-01 7.433000e-03 # Ow SPCE
	+ 139 44 7 0.424 5.643790e-01 1.465910e-01 8.536940e-01 # Hw SPCE
	+ 140 45 7 0.424 9.329970e-01 -1.451344e+00 -3.324401e+00 # Hw SPCE
	+ 141 45 8 -0.848 6.172180e-01 -2.398890e+00 -3.275000e+00 # Ow SPCE
	+ 142 45 7 0.424 8.237760e-01 -2.864361e+00 -4.135622e+00 # Hw SPCE
	+ 143 46 7 0.424 9.203513e+00 -7.976756e+00 7.198379e+00 # Hw SPCE
	+ 144 46 8 -0.848 9.373471e+00 -8.787157e+00 6.637697e+00 # Ow SPCE
	+ 145 46 7 0.424 1.003975e+01 -8.566009e+00 5.925544e+00 # Hw SPCE
	+ 146 47 7 0.424 1.140101e+01 -8.508140e-01 2.059205e+00 # Hw SPCE
	+ 147 47 8 -0.848 1.084309e+01 -4.282700e-02 1.869781e+00 # Ow SPCE
	+ 148 47 7 0.424 1.140125e+01 6.470310e-01 1.408754e+00 # Hw SPCE
	+ 149 48 7 0.424 -1.522496e+00 3.411953e+00 -1.050807e+01 # Hw SPCE
	+ 150 48 8 -0.848 -2.110269e+00 3.657653e+00 -9.737260e+00 # Ow SPCE
	+ 151 48 7 0.424 -2.445209e+00 2.825635e+00 -9.295038e+00 # Hw SPCE
	+ 152 49 7 0.424 1.123609e+01 9.913666e+00 -1.119003e+01 # Hw SPCE
	+ 153 49 8 -0.848 1.140162e+01 8.946238e+00 -1.138157e+01 # Ow SPCE
	+ 154 49 7 0.424 1.052985e+01 8.456790e+00 -1.140301e+01 # Hw SPCE
	+ 155 50 7 0.424 8.253592e+00 -4.211863e+00 -3.738542e+00 # Hw SPCE
	+ 156 50 8 -0.848 8.344063e+00 -3.904052e+00 -4.685678e+00 # Ow SPCE
	+ 157 50 7 0.424 8.498441e+00 -2.916172e+00 -4.701796e+00 # Hw SPCE
	+ 158 51 7 0.424 -1.687400e+00 1.140322e+01 3.709497e+00 # Hw SPCE
	+ 159 51 8 -0.848 -8.525190e-01 1.131492e+01 4.252799e+00 # Ow SPCE
	+ 160 51 7 0.424 -1.075753e+00 1.140272e+01 5.223602e+00 # Hw SPCE
	+ 161 52 7 0.424 -2.522647e+00 -1.055825e+01 3.686360e+00 # Hw SPCE
	+ 162 52 8 -0.848 -2.841774e+00 -9.630947e+00 3.490760e+00 # Ow SPCE
	+ 163 52 7 0.424 -2.871980e+00 -9.490650e+00 2.501112e+00 # Hw SPCE
	+ 164 53 7 0.424 8.628265e+00 -3.491343e+00 -7.643446e+00 # Hw SPCE
	+ 165 53 8 -0.848 9.272438e+00 -4.067126e+00 -8.146948e+00 # Ow SPCE
	+ 166 53 7 0.424 8.781191e+00 -4.833290e+00 -8.561278e+00 # Hw SPCE
	+ 167 54 7 0.424 5.885819e+00 -6.066228e+00 2.247745e+00 # Hw SPCE
	+ 168 54 8 -0.848 5.111465e+00 -5.567125e+00 2.636683e+00 # Ow SPCE
	+ 169 54 7 0.424 4.332811e+00 -6.186341e+00 2.738015e+00 # Hw SPCE
	+ 170 55 7 0.424 1.011345e+01 8.909319e+00 -8.844580e-01 # Hw SPCE
	+ 171 55 8 -0.848 9.365055e+00 8.929655e+00 -2.215100e-01 # Ow SPCE
	+ 172 55 7 0.424 9.044076e+00 7.997771e+00 -5.249800e-02 # Hw SPCE
	+ 173 56 7 0.424 -5.480493e+00 9.095182e+00 8.482681e+00 # Hw SPCE
	+ 174 56 8 -0.848 -4.841425e+00 8.326103e+00 8.472243e+00 # Ow SPCE
	+ 175 56 7 0.424 -3.903889e+00 8.671156e+00 8.516575e+00 # Hw SPCE
	+ 176 57 7 0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00 # Hw SPCE
	+ 177 57 8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01 # Ow SPCE
	+ 178 57 7 0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01 # Hw SPCE
	+ 179 58 7 0.424 -5.626520e+00 -1.062609e+01 3.994191e+00 # Hw SPCE
	+ 180 58 8 -0.848 -6.136604e+00 -1.140745e+01 4.353758e+00 # Ow SPCE
	+ 181 58 7 0.424 -6.966622e+00 -1.108332e+01 4.807637e+00 # Hw SPCE
	+ 182 59 7 0.424 9.268992e+00 4.327242e+00 -8.603075e+00 # Hw SPCE
	+ 183 59 8 -0.848 9.101045e+00 3.701130e+00 -9.364507e+00 # Ow SPCE
	+ 184 59 7 0.424 8.859947e+00 2.798827e+00 -9.007126e+00 # Hw SPCE
	+ 185 60 7 0.424 2.127626e+00 5.194270e-01 -1.140003e+01 # Hw SPCE
	+ 186 60 8 -0.848 1.407401e+00 1.211074e+00 -1.134617e+01 # Ow SPCE
	+ 187 60 7 0.424 5.584640e-01 7.846580e-01 -1.103396e+01 # Hw SPCE
	+ 188 61 7 0.424 -4.029687e+00 1.143868e+01 9.664183e+00 # Hw SPCE
	+ 189 61 8 -0.848 -3.042501e+00 1.136324e+01 9.523566e+00 # Ow SPCE
	+ 190 61 7 0.424 -2.647565e+00 1.078392e+01 1.023660e+01 # Hw SPCE
	+ 191 62 7 0.424 4.304507e+00 8.034891e+00 8.643466e+00 # Hw SPCE
	+ 192 62 8 -0.848 3.972813e+00 8.975847e+00 8.575783e+00 # Ow SPCE
	+ 193 62 7 0.424 4.751680e+00 9.601802e+00 8.536455e+00 # Hw SPCE
	+ 194 63 7 0.424 6.885458e+00 -3.917752e+00 1.139871e+01 # Hw SPCE
	+ 195 63 8 -0.848 6.414800e+00 -3.035533e+00 1.138563e+01 # Ow SPCE
	+ 196 63 7 0.424 6.362237e+00 -2.699703e+00 1.044518e+01 # Hw SPCE
	+ 197 64 7 0.424 8.867224e+00 1.625983e+00 1.367050e-01 # Hw SPCE
	+ 198 64 8 -0.848 7.952155e+00 1.226596e+00 1.927230e-01 # Ow SPCE
	+ 199 64 7 0.424 7.982003e+00 4.031120e-01 7.592760e-01 # Hw SPCE
	+ 200 65 7 0.424 2.324743e+00 4.021936e+00 -3.029916e+00 # Hw SPCE
	+ 201 65 8 -0.848 1.656121e+00 4.764557e+00 -3.068098e+00 # Ow SPCE
	+ 202 65 7 0.424 2.075386e+00 5.569268e+00 -3.488402e+00 # Hw SPCE
	+ 203 66 7 0.424 -1.402256e+00 5.640411e+00 8.590696e+00 # Hw SPCE
	+ 204 66 8 -0.848 -7.926830e-01 4.946308e+00 8.207758e+00 # Ow SPCE
	+ 205 66 7 0.424 -9.475130e-01 4.873703e+00 7.222488e+00 # Hw SPCE
	+ 206 67 7 0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01 # Hw SPCE
	+ 207 67 8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01 # Ow SPCE
	+ 208 67 7 0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01 # Hw SPCE
	+ 209 68 7 0.424 4.567280e+00 6.844150e+00 -1.139738e+01 # Hw SPCE
	+ 210 68 8 -0.848 5.256024e+00 7.569011e+00 -1.141175e+01 # Ow SPCE
	+ 211 68 7 0.424 4.836267e+00 8.433183e+00 -1.113424e+01 # Hw SPCE
	+ 212 69 7 0.424 -8.667572e+00 -6.681391e+00 8.899998e+00 # Hw SPCE
	+ 213 69 8 -0.848 -8.530187e+00 -6.506196e+00 7.925097e+00 # Ow SPCE
	+ 214 69 7 0.424 -7.999981e+00 -7.253035e+00 7.523708e+00 # Hw SPCE
	+ 215 70 7 0.424 7.712053e+00 1.048791e+00 -3.069743e+00 # Hw SPCE
	+ 216 70 8 -0.848 7.563298e+00 2.037511e+00 -3.052328e+00 # Ow SPCE
	+ 217 70 7 0.424 8.445827e+00 2.506902e+00 -3.023749e+00 # Hw SPCE
	+ 218 71 7 0.424 4.614923e+00 4.784169e+00 4.245230e+00 # Hw SPCE
	+ 219 71 8 -0.848 3.857855e+00 4.234323e+00 4.598101e+00 # Ow SPCE
	+ 220 71 7 0.424 3.038032e+00 4.802515e+00 4.669145e+00 # Hw SPCE
	+ 221 72 7 0.424 2.759807e+00 3.839930e+00 1.140708e+01 # Hw SPCE
	+ 222 72 8 -0.848 2.282866e+00 4.717707e+00 1.136198e+01 # Ow SPCE
	+ 223 72 7 0.424 1.295319e+00 4.560515e+00 1.135554e+01 # Hw SPCE
	+ 224 73 7 0.424 8.833846e+00 -1.672900e+00 -1.231694e+00 # Hw SPCE
	+ 225 73 8 -0.848 9.396582e+00 -9.057420e-01 -1.539582e+00 # Ow SPCE
	+ 226 73 7 0.424 1.020332e+01 -8.279420e-01 -9.538140e-01 # Hw SPCE
	+ 227 74 7 0.424 -8.809018e+00 6.782993e+00 -2.694100e-01 # Hw SPCE
	+ 228 74 8 -0.848 -8.673015e+00 5.964389e+00 2.886140e-01 # Ow SPCE
	+ 229 74 7 0.424 -8.453168e+00 6.233030e+00 1.226430e+00 # Hw SPCE
	+ 230 75 7 0.424 6.665777e+00 -1.140461e+01 -1.564886e+00 # Hw SPCE
	+ 231 75 8 -0.848 6.705476e+00 -1.126958e+01 -2.554933e+00 # Ow SPCE
	+ 232 75 7 0.424 5.791796e+00 -1.138652e+01 -2.944181e+00 # Hw SPCE
	+ 233 76 7 0.424 3.582879e+00 -4.117618e+00 6.727900e-02 # Hw SPCE
	+ 234 76 8 -0.848 3.393551e+00 -3.484526e+00 -6.832870e-01 # Ow SPCE
	+ 235 76 7 0.424 2.433213e+00 -3.562594e+00 -9.509750e-01 # Hw SPCE
	+ 236 77 7 0.424 -4.729555e+00 1.048442e+01 5.514249e+00 # Hw SPCE
	+ 237 77 8 -0.848 -4.260954e+00 1.134497e+01 5.713904e+00 # Ow SPCE
	+ 238 77 7 0.424 -3.959848e+00 1.134709e+01 6.667492e+00 # Hw SPCE
	+ 239 78 7 0.424 2.521543e+00 -2.393932e+00 2.528460e+00 # Hw SPCE
	+ 240 78 8 -0.848 1.526142e+00 -2.484391e+00 2.559965e+00 # Ow SPCE
	+ 241 78 7 0.424 1.237752e+00 -3.212317e+00 1.937909e+00 # Hw SPCE
	+ 242 79 7 0.424 1.140097e+01 1.860399e+00 -7.243372e+00 # Hw SPCE
	+ 243 79 8 -0.848 1.084741e+01 2.548720e+00 -6.774552e+00 # Ow SPCE
	+ 244 79 7 0.424 1.140019e+01 3.000624e+00 -6.074393e+00 # Hw SPCE
	+ 245 80 7 0.424 -1.139928e+01 5.142933e+00 1.309217e+00 # Hw SPCE
	+ 246 80 8 -0.848 -1.138251e+01 5.984825e+00 1.848603e+00 # Ow SPCE
	+ 247 80 7 0.424 -1.140353e+01 6.774225e+00 1.235083e+00 # Hw SPCE
	+ 248 81 7 0.424 2.205056e+00 1.140821e+01 5.162945e+00 # Hw SPCE
	+ 249 81 8 -0.848 1.857558e+00 1.120005e+01 6.077228e+00 # Ow SPCE
	+ 250 81 7 0.424 2.563632e+00 1.140167e+01 6.756057e+00 # Hw SPCE
	+ 251 82 7 0.424 -1.007522e+01 7.389570e-01 1.140391e+01 # Hw SPCE
	+ 252 82 8 -0.848 -9.347609e+00 5.309000e-02 1.139111e+01 # Ow SPCE
	+ 253 82 7 0.424 -8.458402e+00 5.105570e-01 1.138520e+01 # Hw SPCE
	+ 254 83 7 0.424 -4.811108e+00 1.137182e+01 -7.142792e+00 # Hw SPCE
	+ 255 83 8 -0.848 -4.635756e+00 1.055720e+01 -7.695654e+00 # Ow SPCE
	+ 256 83 7 0.424 -4.418556e+00 9.787429e+00 -7.095429e+00 # Hw SPCE
	+ 257 84 7 0.424 5.821749e+00 -8.213888e+00 -3.627594e+00 # Hw SPCE
	+ 258 84 8 -0.848 6.219210e+00 -7.370034e+00 -3.267129e+00 # Ow SPCE
	+ 259 84 7 0.424 6.486292e+00 -6.776530e+00 -4.026352e+00 # Hw SPCE
	+ 260 85 7 0.424 5.845073e+00 -1.330315e+00 3.059232e+00 # Hw SPCE
	+ 261 85 8 -0.848 6.241015e+00 -1.811623e+00 2.277201e+00 # Ow SPCE
	+ 262 85 7 0.424 5.721905e+00 -2.648427e+00 2.103180e+00 # Hw SPCE
	+ 263 86 7 0.424 -1.140428e+01 1.072535e+01 6.264295e+00 # Hw SPCE
	+ 264 86 8 -0.848 -1.134871e+01 1.027187e+01 7.153832e+00 # Ow SPCE
	+ 265 86 7 0.424 -1.140064e+01 9.281335e+00 7.026820e+00 # Hw SPCE
	+ 266 87 7 0.424 -8.963015e+00 1.140073e+01 -9.124340e+00 # Hw SPCE
	+ 267 87 8 -0.848 -8.355510e+00 1.135698e+01 -8.331230e+00 # Ow SPCE
	+ 268 87 7 0.424 -7.407534e+00 1.128411e+01 -8.641118e+00 # Hw SPCE
	+ 269 88 7 0.424 8.656283e+00 1.140107e+01 -3.406851e+00 # Hw SPCE
	+ 270 88 8 -0.848 8.556863e+00 1.084631e+01 -2.580803e+00 # Ow SPCE
	+ 271 88 7 0.424 8.724941e+00 1.141467e+01 -1.775371e+00 # Hw SPCE
	+ 272 89 7 0.424 -3.040238e+00 -8.700325e+00 8.907008e+00 # Hw SPCE
	+ 273 89 8 -0.848 -2.482889e+00 -7.870406e+00 8.882605e+00 # Ow SPCE
	+ 274 89 7 0.424 -3.079790e+00 -7.068118e+00 8.876030e+00 # Hw SPCE
	+ 275 90 7 0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00 # Hw SPCE
	+ 276 90 8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00 # Ow SPCE
	+ 277 90 7 0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00 # Hw SPCE
	+ 278 91 7 0.424 -3.797317e+00 4.732039e+00 -1.368283e+00 # Hw SPCE
	+ 279 91 8 -0.848 -3.907260e+00 4.563005e+00 -3.888240e-01 # Ow SPCE
	+ 280 91 7 0.424 -3.141308e+00 4.971155e+00 1.078950e-01 # Hw SPCE
	+ 281 92 7 0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01 # Hw SPCE
	+ 282 92 8 -0.848 -1.623631e+00 -7.339584e+00 1.707010e-01 # Ow SPCE
	+ 283 92 7 0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01 # Hw SPCE
	+ 284 93 7 0.424 -1.140073e+01 -7.908500e+00 5.815195e+00 # Hw SPCE
	+ 285 93 8 -0.848 -1.044465e+01 -7.710900e+00 5.598681e+00 # Ow SPCE
	+ 286 93 7 0.424 -1.004938e+01 -8.482566e+00 5.100394e+00 # Hw SPCE
	+ 287 94 7 0.424 2.881389e+00 8.545725e+00 4.574339e+00 # Hw SPCE
	+ 288 94 8 -0.848 3.850588e+00 8.782446e+00 4.642277e+00 # Ow SPCE
	+ 289 94 7 0.424 4.055764e+00 9.083140e+00 5.573666e+00 # Hw SPCE
	+ 290 95 7 0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01 # Hw SPCE
	+ 291 95 8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00 # Ow SPCE
	+ 292 95 7 0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00 # Hw SPCE
	+ 293 96 7 0.424 1.103847e+01 1.140077e+01 -8.510043e+00 # Hw SPCE
	+ 294 96 8 -0.848 1.140134e+01 1.085673e+01 -7.753505e+00 # Ow SPCE
	+ 295 96 7 0.424 1.138455e+01 1.140006e+01 -6.914156e+00 # Hw SPCE
	+ 296 97 7 0.424 -1.139547e+01 4.502368e+00 7.532421e+00 # Hw SPCE
	+ 297 97 8 -0.848 -1.113358e+01 5.465440e+00 7.469939e+00 # Ow SPCE
	+ 298 97 7 0.424 -1.140353e+01 5.939324e+00 8.308126e+00 # Hw SPCE
	+ 299 98 7 0.424 -2.183756e+00 -5.940906e+00 3.018787e+00 # Hw SPCE
	+ 300 98 8 -0.848 -1.349890e+00 -5.389021e+00 3.028333e+00 # Ow SPCE
	+ 301 98 7 0.424 -1.592355e+00 -4.418983e+00 3.043747e+00 # Hw SPCE
	+ 302 99 7 0.424 9.774563e+00 -1.140180e+01 3.867108e+00 # Hw SPCE
	+ 303 99 8 -0.848 1.058926e+01 -1.082407e+01 3.817166e+00 # Ow SPCE
	+ 304 99 7 0.424 1.140559e+01 -1.140088e+01 3.787381e+00 # Hw SPCE
	+ 305 100 7 0.424 8.791055e+00 1.372933e+00 8.289670e+00 # Hw SPCE
	+ 306 100 8 -0.848 9.287917e+00 1.657169e+00 7.469707e+00 # Ow SPCE
	+ 307 100 7 0.424 8.713140e+00 1.511580e+00 6.664453e+00 # Hw SPCE
	+ 308 101 7 0.424 5.758939e+00 1.026390e+01 1.104060e+00 # Hw SPCE
	+ 309 101 8 -0.848 6.746519e+00 1.019001e+01 9.654050e-01 # Ow SPCE
	+ 310 101 7 0.424 7.139818e+00 1.110498e+01 8.752020e-01 # Hw SPCE
	+ 311 102 7 0.424 7.185604e+00 2.069223e+00 -1.138678e+01 # Hw SPCE
	+ 312 102 8 -0.848 7.449024e+00 1.104568e+00 -1.139390e+01 # Ow SPCE
	+ 313 102 7 0.424 8.446336e+00 1.031409e+00 -1.139777e+01 # Hw SPCE
	+ 314 103 7 0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00 # Hw SPCE
	+ 315 103 8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00 # Ow SPCE
	+ 316 103 7 0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00 # Hw SPCE
	+ 317 104 7 0.424 -1.140036e+01 1.140069e+01 1.540258e+00 # Hw SPCE
	+ 318 104 8 -0.848 -1.083534e+01 1.057893e+01 1.614184e+00 # Ow SPCE
	+ 319 104 7 0.424 -1.140026e+01 9.770179e+00 1.450516e+00 # Hw SPCE
	+ 320 105 7 0.424 -5.237003e+00 1.140109e+01 -2.690652e+00 # Hw SPCE
	+ 321 105 8 -0.848 -5.432184e+00 1.134505e+01 -1.711487e+00 # Ow SPCE
	+ 322 105 7 0.424 -4.576238e+00 1.139979e+01 -1.197329e+00 # Hw SPCE
	+ 323 106 7 0.424 -3.841830e-01 1.127716e+01 -7.042278e+00 # Hw SPCE
	+ 324 106 8 -0.848 -1.026907e+00 1.141237e+01 -7.796348e+00 # Ow SPCE
	+ 325 106 7 0.424 -1.640860e+00 1.062530e+01 -7.856204e+00 # Hw SPCE
	+ 326 107 7 0.424 1.117275e+01 1.173540e+00 -1.015432e+01 # Hw SPCE
	+ 327 107 8 -0.848 1.140663e+01 2.105447e+00 -1.043153e+01 # Ow SPCE
	+ 328 107 7 0.424 1.119753e+01 2.226965e+00 -1.140184e+01 # Hw SPCE
	+ 329 108 7 0.424 -2.646819e+00 1.116672e+01 -5.076054e+00 # Hw SPCE
	+ 330 108 8 -0.848 -2.442868e+00 1.140035e+01 -4.125359e+00 # Ow SPCE
	+ 331 108 7 0.424 -1.452436e+00 1.140086e+01 -3.987361e+00 # Hw SPCE
	+ 332 109 7 0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00 # Hw SPCE
	+ 333 109 8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00 # Ow SPCE
	+ 334 109 7 0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00 # Hw SPCE
	+ 335 110 7 0.424 2.584912e+00 -4.964300e-02 8.360231e+00 # Hw SPCE
	+ 336 110 8 -0.848 1.603511e+00 -2.254820e-01 8.283202e+00 # Ow SPCE
	+ 337 110 7 0.424 1.355566e+00 -9.950070e-01 8.871720e+00 # Hw SPCE
	+ 338 111 7 0.424 3.019196e+00 4.265140e+00 8.449083e+00 # Hw SPCE
	+ 339 111 8 -0.848 2.676485e+00 3.325702e+00 8.451286e+00 # Ow SPCE
	+ 340 111 7 0.424 1.696369e+00 3.328917e+00 8.649686e+00 # Hw SPCE
	+ 341 112 7 0.424 -1.071597e+01 8.695324e+00 4.165901e+00 # Hw SPCE
	+ 342 112 8 -0.848 -1.085503e+01 7.712547e+00 4.287602e+00 # Ow SPCE
	+ 343 112 7 0.424 -9.969162e+00 7.248641e+00 4.292421e+00 # Hw SPCE
	+ 344 113 7 0.424 -2.646323e+00 6.489350e+00 2.809418e+00 # Hw SPCE
	+ 345 113 8 -0.848 -1.877108e+00 5.853213e+00 2.869732e+00 # Ow SPCE
	+ 346 113 7 0.424 -2.216095e+00 4.941263e+00 3.100890e+00 # Hw SPCE
	+ 347 114 7 0.424 1.283676e+00 -8.313519e+00 7.461920e+00 # Hw SPCE
	+ 348 114 8 -0.848 1.878248e+00 -7.916691e+00 6.762626e+00 # Ow SPCE
	+ 349 114 7 0.424 2.470819e+00 -7.228086e+00 7.180576e+00 # Hw SPCE
	+ 350 115 7 0.424 1.140220e+01 5.356861e+00 -7.393000e-02 # Hw SPCE
	+ 351 115 8 -0.848 1.139409e+01 6.212659e+00 -5.911770e-01 # Ow SPCE
	+ 352 115 7 0.424 1.135838e+01 6.010292e+00 -1.569836e+00 # Hw SPCE
	+ 353 116 7 0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01 # Hw SPCE
	+ 354 116 8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01 # Ow SPCE
	+ 355 116 7 0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01 # Hw SPCE
	+ 356 117 7 0.424 -4.976401e+00 1.139623e+01 2.564946e+00 # Hw SPCE
	+ 357 117 8 -0.848 -4.922723e+00 1.049027e+01 2.144993e+00 # Ow SPCE
	+ 358 117 7 0.424 -4.219421e+00 9.949906e+00 2.606915e+00 # Hw SPCE
	+ 359 118 7 0.424 -8.278508e+00 1.140044e+01 -4.101258e+00 # Hw SPCE
	+ 360 118 8 -0.848 -7.894705e+00 1.084514e+01 -4.839046e+00 # Ow SPCE
	+ 361 118 7 0.424 -7.197262e+00 1.137215e+01 -5.324668e+00 # Hw SPCE
	+ 362 119 7 0.424 -5.573152e+00 2.219964e+00 -1.139692e+01 # Hw SPCE
	+ 363 119 8 -0.848 -4.992604e+00 3.026214e+00 -1.128323e+01 # Ow SPCE
	+ 364 119 7 0.424 -5.547932e+00 3.794656e+00 -1.096526e+01 # Hw SPCE
	+ 365 120 7 0.424 1.139558e+01 3.074441e+00 -2.756693e+00 # Hw SPCE
	+ 366 120 8 -0.848 1.118460e+01 2.786449e+00 -1.822590e+00 # Ow SPCE
	+ 367 120 7 0.424 1.139889e+01 1.815431e+00 -1.716737e+00 # Hw SPCE
	+ 368 121 7 0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00 # Hw SPCE
	+ 369 121 8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00 # Ow SPCE
	+ 370 121 7 0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00 # Hw SPCE
	+ 371 122 7 0.424 2.827064e+00 -1.140152e+01 -1.255990e-01 # Hw SPCE
	+ 372 122 8 -0.848 3.564902e+00 -1.129575e+01 -7.922370e-01 # Ow SPCE
	+ 373 122 7 0.424 3.328604e+00 -1.057028e+01 -1.438657e+00 # Hw SPCE
	+ 374 123 7 0.424 1.035760e-01 8.373788e+00 -6.466630e+00 # Hw SPCE
	+ 375 123 8 -0.848 1.089575e+00 8.207037e+00 -6.466056e+00 # Ow SPCE
	+ 376 123 7 0.424 1.575435e+00 9.081067e+00 -6.462724e+00 # Hw SPCE
	+ 377 124 7 0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02 # Hw SPCE
	+ 378 124 8 -0.848 -7.411891e+00 -1.100775e+00 4.609760e-01 # Ow SPCE
	+ 379 124 7 0.424 -6.527834e+00 -1.528574e+00 2.727450e-01 # Hw SPCE
	+ 380 125 7 0.424 3.068220e-01 -3.790022e+00 8.579349e+00 # Hw SPCE
	+ 381 125 8 -0.848 -2.148180e-01 -4.639512e+00 8.500234e+00 # Ow SPCE
	+ 382 125 7 0.424 4.149210e-01 -5.408054e+00 8.387215e+00 # Hw SPCE
	+ 383 126 7 0.424 -8.518890e-01 -1.045087e+01 7.842724e+00 # Hw SPCE
	+ 384 126 8 -0.848 -1.360750e+00 -1.125793e+01 7.543188e+00 # Ow SPCE
	+ 385 126 7 0.424 -1.773072e+00 -1.107938e+01 6.649818e+00 # Hw SPCE
	+ 386 127 7 0.424 -2.370952e+00 6.339937e+00 -8.430393e+00 # Hw SPCE
	+ 387 127 8 -0.848 -1.530509e+00 6.878325e+00 -8.491990e+00 # Ow SPCE
	+ 388 127 7 0.424 -1.744578e+00 7.792086e+00 -8.837266e+00 # Hw SPCE
	+ 389 128 7 0.424 1.140085e+01 -1.140059e+01 1.139990e+01 # Hw SPCE
	+ 390 128 8 -0.848 1.084014e+01 -1.057258e+01 1.139988e+01 # Ow SPCE
	+ 391 128 7 0.424 9.872586e+00 -1.082525e+01 1.139983e+01 # Hw SPCE
	+ 392 129 7 0.424 3.447798e+00 3.440664e+00 -1.132084e+01 # Hw SPCE
	+ 393 129 8 -0.848 3.036412e+00 4.294712e+00 -1.100247e+01 # Ow SPCE
	+ 394 129 7 0.424 2.123795e+00 4.393292e+00 -1.139922e+01 # Hw SPCE
	+ 395 130 7 0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01 # Hw SPCE
	+ 396 130 8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00 # Ow SPCE
	+ 397 130 7 0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00 # Hw SPCE
	+ 398 131 7 0.424 -8.571475e+00 8.973702e+00 -1.127116e+01 # Hw SPCE
	+ 399 131 8 -0.848 -8.529591e+00 8.190626e+00 -1.065064e+01 # Ow SPCE
	+ 400 131 7 0.424 -8.843154e+00 8.467868e+00 -9.742449e+00 # Hw SPCE
	+ 401 132 7 0.424 -7.354856e+00 1.731842e+00 -9.013785e+00 # Hw SPCE
	+ 402 132 8 -0.848 -8.148780e+00 2.192748e+00 -8.617235e+00 # Ow SPCE
	+ 403 132 7 0.424 -8.929717e+00 1.568145e+00 -8.614230e+00 # Hw SPCE
	+ 404 133 7 0.424 6.318644e+00 -8.508302e+00 5.035879e+00 # Hw SPCE
	+ 405 133 8 -0.848 5.754351e+00 -8.463802e+00 5.860253e+00 # Ow SPCE
	+ 406 133 7 0.424 4.811014e+00 -8.249070e+00 5.607260e+00 # Hw SPCE
	+ 407 134 7 0.424 4.833927e+00 -5.046849e+00 5.577195e+00 # Hw SPCE
	+ 408 134 8 -0.848 4.955537e+00 -4.063687e+00 5.713589e+00 # Ow SPCE
	+ 409 134 7 0.424 4.764954e+00 -3.582396e+00 4.857997e+00 # Hw SPCE
	+ 410 135 7 0.424 1.132612e+01 -1.108282e+01 6.930767e+00 # Hw SPCE
	+ 411 135 8 -0.848 1.139238e+01 -1.140009e+01 7.876786e+00 # Ow SPCE
	+ 412 135 7 0.424 1.048514e+01 -1.138657e+01 8.297193e+00 # Hw SPCE
	+ 413 136 7 0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00 # Hw SPCE
	+ 414 136 8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00 # Ow SPCE
	+ 415 136 7 0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00 # Hw SPCE
	+ 416 137 7 0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01 # Hw SPCE
	+ 417 137 8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01 # Ow SPCE
	+ 418 137 7 0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01 # Hw SPCE
	+ 419 138 7 0.424 -6.970407e+00 1.140411e+01 7.279794e+00 # Hw SPCE
	+ 420 138 8 -0.848 -7.694561e+00 1.101209e+01 6.712413e+00 # Ow SPCE
	+ 421 138 7 0.424 -8.575673e+00 1.140185e+01 6.980222e+00 # Hw SPCE
	+ 422 139 7 0.424 9.908737e+00 7.216077e+00 -7.637308e+00 # Hw SPCE
	+ 423 139 8 -0.848 1.055135e+01 7.980654e+00 -7.687021e+00 # Ow SPCE
	+ 424 139 7 0.424 1.139654e+01 7.737163e+00 -7.211248e+00 # Hw SPCE
	+ 425 140 7 0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00 # Hw SPCE
	+ 426 140 8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00 # Ow SPCE
	+ 427 140 7 0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00 # Hw SPCE
	+ 428 141 7 0.424 -8.546238e+00 -1.140920e+01 2.278304e+00 # Hw SPCE
	+ 429 141 8 -0.848 -9.360980e+00 -1.122084e+01 2.826681e+00 # Ow SPCE
	+ 430 141 7 0.424 -1.017920e+01 -1.140107e+01 2.280753e+00 # Hw SPCE
	+ 431 142 7 0.424 -7.737819e+00 1.139302e+01 3.737247e+00 # Hw SPCE
	+ 432 142 8 -0.848 -8.605399e+00 1.091689e+01 3.593701e+00 # Ow SPCE
	+ 433 142 7 0.424 -9.334726e+00 1.139962e+01 4.078525e+00 # Hw SPCE
	+ 434 143 7 0.424 -9.568661e+00 -1.497916e+00 8.833282e+00 # Hw SPCE
	+ 435 143 8 -0.848 -1.030372e+01 -1.046940e+00 8.327012e+00 # Ow SPCE
	+ 436 143 7 0.424 -1.100856e+01 -7.391940e-01 8.966144e+00 # Hw SPCE
	+ 437 144 7 0.424 -5.365165e+00 3.687853e+00 -7.796412e+00 # Hw SPCE
	+ 438 144 8 -0.848 -4.893599e+00 4.506049e+00 -8.125321e+00 # Ow SPCE
	+ 439 144 7 0.424 -5.554743e+00 5.246925e+00 -8.243603e+00 # Hw SPCE
	+ 440 145 7 0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00 # Hw SPCE
	+ 441 145 8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00 # Ow SPCE
	+ 442 145 7 0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00 # Hw SPCE
	+ 443 146 7 0.424 3.358604e+00 -9.679147e+00 2.795786e+00 # Hw SPCE
	+ 444 146 8 -0.848 3.273815e+00 -1.046969e+01 3.402295e+00 # Ow SPCE
	+ 445 146 7 0.424 3.103298e+00 -1.129086e+01 2.857680e+00 # Hw SPCE
	+ 446 147 7 0.424 -3.615770e+00 5.871663e+00 5.580603e+00 # Hw SPCE
	+ 447 147 8 -0.848 -4.042703e+00 6.504940e+00 6.226117e+00 # Ow SPCE
	+ 448 147 7 0.424 -4.662915e+00 7.115350e+00 5.733434e+00 # Hw SPCE
	+ 449 148 7 0.424 -1.139508e+01 1.085272e+00 -1.834611e+00 # Hw SPCE
	+ 450 148 8 -0.848 -1.130565e+01 2.069912e+00 -1.984569e+00 # Ow SPCE
	+ 451 148 7 0.424 -1.139771e+01 2.268171e+00 -2.960385e+00 # Hw SPCE
	+ 452 149 7 0.424 1.046636e+00 -7.626163e+00 3.510153e+00 # Hw SPCE
	+ 453 149 8 -0.848 1.188830e-01 -7.979151e+00 3.389018e+00 # Ow SPCE
	+ 454 149 7 0.424 -1.122020e-01 -8.578944e+00 4.155078e+00 # Hw SPCE
	+ 455 150 7 0.424 4.369640e-01 -1.044603e+01 1.420943e+00 # Hw SPCE
	+ 456 150 8 -0.848 1.147700e-01 -1.139123e+01 1.368081e+00 # Ow SPCE
	+ 457 150 7 0.424 -8.839710e-01 -1.140067e+01 1.318825e+00 # Hw SPCE
	+ 458 151 7 0.424 -3.374983e+00 5.819060e+00 -1.138932e+01 # Hw SPCE
	+ 459 151 8 -0.848 -2.743912e+00 6.594727e+00 -1.139882e+01 # Ow SPCE
	+ 460 151 7 0.424 -1.802347e+00 6.258216e+00 -1.141347e+01 # Hw SPCE
	+ 461 152 7 0.424 3.216545e+00 8.656630e-01 -3.254260e+00 # Hw SPCE
	+ 462 152 8 -0.848 3.776840e+00 1.066360e+00 -4.057872e+00 # Ow SPCE
	+ 463 152 7 0.424 4.490036e+00 1.722598e+00 -3.811494e+00 # Hw SPCE
	+ 464 153 7 0.424 -9.000061e+00 7.571897e+00 7.566441e+00 # Hw SPCE
	+ 465 153 8 -0.848 -8.025996e+00 7.681574e+00 7.764353e+00 # Ow SPCE
	+ 466 153 7 0.424 -7.631938e+00 6.793528e+00 8.001190e+00 # Hw SPCE
	+ 467 154 7 0.424 -1.140078e+01 -4.716466e+00 5.369717e+00 # Hw SPCE
	+ 468 154 8 -0.848 -1.082647e+01 -3.898272e+00 5.396622e+00 # Ow SPCE
	+ 469 154 7 0.424 -1.140193e+01 -3.091342e+00 5.529710e+00 # Hw SPCE
	+ 470 155 7 0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01 # Hw SPCE
	+ 471 155 8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01 # Ow SPCE
	+ 472 155 7 0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01 # Hw SPCE
	+ 473 156 7 0.424 -7.642900e+00 3.823882e+00 8.427046e+00 # Hw SPCE
	+ 474 156 8 -0.848 -8.638859e+00 3.734186e+00 8.431555e+00 # Ow SPCE
	+ 475 156 7 0.424 -8.887150e+00 2.784784e+00 8.623880e+00 # Hw SPCE
	+ 476 157 7 0.424 5.031678e+00 1.141447e+01 -1.140228e+01 # Hw SPCE
	+ 477 157 8 -0.848 5.848206e+00 1.136582e+01 -1.082703e+01 # Ow SPCE
	+ 478 157 7 0.424 6.664605e+00 1.140133e+01 -1.140343e+01 # Hw SPCE
	+ 479 158 7 0.424 1.122345e+01 8.644385e+00 -3.787149e+00 # Hw SPCE
	+ 480 158 8 -0.848 1.138416e+01 9.585957e+00 -4.083141e+00 # Ow SPCE
	+ 481 158 7 0.424 1.139738e+01 1.018854e+01 -3.285195e+00 # Hw SPCE
	+ 482 159 7 0.424 -6.252389e+00 1.140121e+01 -1.140701e+01 # Hw SPCE
	+ 483 159 8 -0.848 -5.541583e+00 1.082414e+01 -1.100483e+01 # Ow SPCE
	+ 484 159 7 0.424 -4.852454e+00 1.140102e+01 -1.056630e+01 # Hw SPCE
	+ 485 160 7 0.424 7.110045e+00 -1.139027e+01 1.037654e+01 # Hw SPCE
	+ 486 160 8 -0.848 7.122241e+00 -1.123358e+01 9.388967e+00 # Ow SPCE
	+ 487 160 7 0.424 7.484643e+00 -1.032076e+01 9.200758e+00 # Hw SPCE
	+ 488 161 7 0.424 3.957193e+00 -3.206309e+00 8.528674e+00 # Hw SPCE
	+ 489 161 8 -0.848 3.409210e+00 -4.042502e+00 8.506361e+00 # Ow SPCE
	+ 490 161 7 0.424 4.014810e+00 -4.836604e+00 8.454889e+00 # Hw SPCE
	+ 491 162 7 0.424 -5.775870e+00 8.237180e+00 -9.461810e+00 # Hw SPCE
	+ 492 162 8 -0.848 -5.112493e+00 7.948752e+00 -1.015227e+01 # Ow SPCE
	+ 493 162 7 0.424 -5.576779e+00 7.824578e+00 -1.102921e+01 # Hw SPCE
	+ 494 163 7 0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00 # Hw SPCE
	+ 495 163 8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00 # Ow SPCE
	+ 496 163 7 0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00 # Hw SPCE
	+ 497 164 7 0.424 6.366138e+00 -1.140132e+01 5.828508e+00 # Hw SPCE
	+ 498 164 8 -0.848 7.332053e+00 -1.127332e+01 5.603510e+00 # Ow SPCE
	+ 499 164 7 0.424 7.884971e+00 -1.139203e+01 6.428247e+00 # Hw SPCE
	+ 500 165 7 0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01 # Hw SPCE
	+ 501 165 8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01 # Ow SPCE
	+ 502 165 7 0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01 # Hw SPCE
	+ 503 166 7 0.424 1.140025e+01 1.139498e+01 6.303527e+00 # Hw SPCE
	+ 504 166 8 -0.848 1.083798e+01 1.140238e+01 5.476605e+00 # Ow SPCE
	+ 505 166 7 0.424 1.140163e+01 1.115638e+01 4.688072e+00 # Hw SPCE
	+ 506 167 7 0.424 8.599019e+00 -1.900907e+00 8.468675e+00 # Hw SPCE
	+ 507 167 8 -0.848 8.904153e+00 -2.382409e+00 7.647062e+00 # Ow SPCE
	+ 508 167 7 0.424 9.529819e+00 -1.797465e+00 7.130939e+00 # Hw SPCE
	+ 509 168 7 0.424 5.221198e+00 2.837830e+00 -8.851760e-01 # Hw SPCE
	+ 510 168 8 -0.848 4.586799e+00 2.810269e+00 -1.126620e-01 # Ow SPCE
	+ 511 168 7 0.424 3.681704e+00 2.532254e+00 -4.343910e-01 # Hw SPCE
	+ 512 169 7 0.424 8.865917e+00 5.802009e+00 2.930760e+00 # Hw SPCE
	+ 513 169 8 -0.848 8.087886e+00 5.527842e+00 2.365517e+00 # Ow SPCE
	+ 514 169 7 0.424 7.451451e+00 6.294420e+00 2.280035e+00 # Hw SPCE
	+ 515 170 7 0.424 1.135088e+01 -5.955300e+00 -1.138982e+01 # Hw SPCE
	+ 516 170 8 -0.848 1.079587e+01 -5.542174e+00 -1.066781e+01 # Ow SPCE
	+ 517 170 7 0.424 1.139181e+01 -5.070136e+00 -1.001816e+01 # Hw SPCE
	+ 518 171 7 0.424 -3.455235e+00 -3.140007e+00 1.022440e+01 # Hw SPCE
	+ 519 171 8 -0.848 -3.769031e+00 -3.060219e+00 1.117053e+01 # Ow SPCE
	+ 520 171 7 0.424 -4.339801e+00 -3.848611e+00 1.140000e+01 # Hw SPCE
	+ 521 172 7 0.424 1.585583e+00 -7.866962e+00 3.280760e-01 # Hw SPCE
	+ 522 172 8 -0.848 1.931781e+00 -6.935256e+00 4.379450e-01 # Ow SPCE
	+ 523 172 7 0.424 1.178830e+00 -6.327493e+00 6.903090e-01 # Hw SPCE
	+ 524 173 7 0.424 4.138301e+00 -1.139760e+01 7.833338e+00 # Hw SPCE
	+ 525 173 8 -0.848 3.861001e+00 -1.044561e+01 7.963063e+00 # Ow SPCE
	+ 526 173 7 0.424 4.605472e+00 -9.937684e+00 8.396386e+00 # Hw SPCE
	+ 527 174 7 0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00 # Hw SPCE
	+ 528 174 8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00 # Ow SPCE
	+ 529 174 7 0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00 # Hw SPCE
	+ 530 175 7 0.424 5.588896e+00 -8.748168e+00 -6.845700e-01 # Hw SPCE
	+ 531 175 8 -0.848 5.544020e+00 -8.582132e+00 3.005280e-01 # Ow SPCE
	+ 532 175 7 0.424 4.651569e+00 -8.195537e+00 5.330690e-01 # Hw SPCE
	+ 533 176 7 0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01 # Hw SPCE
	+ 534 176 8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01 # Ow SPCE
	+ 535 176 7 0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01 # Hw SPCE
	+ 536 177 7 0.424 7.358300e-01 -1.140485e+01 4.696992e+00 # Hw SPCE
	+ 537 177 8 -0.848 1.016355e+00 -1.097676e+01 5.556087e+00 # Ow SPCE
	+ 538 177 7 0.424 1.862627e+00 -1.140056e+01 5.878912e+00 # Hw SPCE
	+ 539 178 7 0.424 -8.568490e+00 2.727798e+00 5.129882e+00 # Hw SPCE
	+ 540 178 8 -0.848 -8.219544e+00 2.381060e+00 4.259244e+00 # Ow SPCE
	+ 541 178 7 0.424 -8.425088e+00 3.036873e+00 3.532843e+00 # Hw SPCE
	+ 542 179 7 0.424 1.762739e+00 -2.416112e+00 -7.113420e+00 # Hw SPCE
	+ 543 179 8 -0.848 2.350817e+00 -1.721675e+00 -6.698788e+00 # Ow SPCE
	+ 544 179 7 0.424 2.183872e+00 -8.385490e-01 -7.137213e+00 # Hw SPCE
	+ 545 180 7 0.424 -1.010838e+00 -6.318755e+00 5.911107e+00 # Hw SPCE
	+ 546 180 8 -0.848 -1.924348e+00 -6.035597e+00 6.203202e+00 # Ow SPCE
	+ 547 180 7 0.424 -2.005428e+00 -5.041781e+00 6.127333e+00 # Hw SPCE
	+ 548 181 7 0.424 -3.913040e+00 6.499843e+00 -5.862375e+00 # Hw SPCE
	+ 549 181 8 -0.848 -4.618241e+00 6.100495e+00 -5.276532e+00 # Ow SPCE
	+ 550 181 7 0.424 -4.362920e+00 5.163234e+00 -5.039144e+00 # Hw SPCE
	+ 551 182 7 0.424 7.973962e+00 1.101042e+01 9.841172e+00 # Hw SPCE
	+ 552 182 8 -0.848 8.556131e+00 1.141136e+01 1.054851e+01 # Ow SPCE
	+ 553 182 7 0.424 8.404184e+00 1.093525e+01 1.141467e+01 # Hw SPCE
	+ 554 183 7 0.424 8.764931e+00 -6.915650e+00 -1.233228e+00 # Hw SPCE
	+ 555 183 8 -0.848 8.720155e+00 -7.299281e+00 -3.108280e-01 # Ow SPCE
	+ 556 183 7 0.424 8.534136e+00 -8.280249e+00 -3.664940e-01 # Hw SPCE
	+ 557 184 7 0.424 -8.515297e+00 3.739260e+00 -1.140166e+01 # Hw SPCE
	+ 558 184 8 -0.848 -8.617032e+00 4.611323e+00 -1.092296e+01 # Ow SPCE
	+ 559 184 7 0.424 -8.095385e+00 5.317328e+00 -1.140195e+01 # Hw SPCE
	+ 560 185 7 0.424 4.631914e+00 6.555606e+00 -1.609378e+00 # Hw SPCE
	+ 561 185 8 -0.848 4.381165e+00 5.822565e+00 -9.770990e-01 # Ow SPCE
	+ 562 185 7 0.424 3.419889e+00 5.919275e+00 -7.190400e-01 # Hw SPCE
	+ 563 186 7 0.424 -1.137531e+01 6.886543e+00 -1.003874e+01 # Hw SPCE
	+ 564 186 8 -0.848 -1.133380e+01 6.857205e+00 -1.103744e+01 # Ow SPCE
	+ 565 186 7 0.424 -1.140398e+01 7.785977e+00 -1.140139e+01 # Hw SPCE
	+ 566 187 7 0.424 5.397078e+00 -3.322820e-01 -6.306281e+00 # Hw SPCE
	+ 567 187 8 -0.848 6.392593e+00 -4.123670e-01 -6.356637e+00 # Ow SPCE
	+ 568 187 7 0.424 6.643792e+00 -1.371940e+00 -6.483596e+00 # Hw SPCE
	+ 569 188 7 0.424 -1.906920e+00 1.140014e+01 6.125470e-01 # Hw SPCE
	+ 570 188 8 -0.848 -1.312569e+00 1.082867e+01 4.670800e-02 # Ow SPCE
	+ 571 188 7 0.424 -8.423350e-01 1.140027e+01 -6.257110e-01 # Hw SPCE
	+ 572 189 7 0.424 1.120453e+01 5.751523e+00 -4.893910e+00 # Hw SPCE
	+ 573 189 8 -0.848 1.034523e+01 5.760943e+00 -4.382523e+00 # Ow SPCE
	+ 574 189 7 0.424 9.701551e+00 5.119893e+00 -4.800529e+00 # Hw SPCE
	+ 575 190 7 0.424 4.395647e+00 6.858139e+00 1.140148e+01 # Hw SPCE
	+ 576 190 8 -0.848 5.051756e+00 6.103590e+00 1.138822e+01 # Ow SPCE
	+ 577 190 7 0.424 5.053762e+00 5.679513e+00 1.048259e+01 # Hw SPCE
	+ 578 191 7 0.424 1.642084e+00 7.252661e+00 9.873667e+00 # Hw SPCE
	+ 579 191 8 -0.848 1.796679e+00 8.035849e+00 1.047593e+01 # Ow SPCE
	+ 580 191 7 0.424 1.490044e+00 7.810777e+00 1.140076e+01 # Hw SPCE
	+ 581 192 7 0.424 -2.011018e+00 -5.735678e+00 1.134187e+01 # Hw SPCE
	+ 582 192 8 -0.848 -1.368925e+00 -4.969371e+00 1.136402e+01 # Ow SPCE
	+ 583 192 7 0.424 -4.333700e-01 -5.319628e+00 1.140936e+01 # Hw SPCE
	+ 584 193 7 0.424 -1.134397e+01 1.061265e+01 -1.897806e+00 # Hw SPCE
	+ 585 193 8 -0.848 -1.094865e+01 1.140004e+01 -1.424800e+00 # Ow SPCE
	+ 586 193 7 0.424 -9.951869e+00 1.132001e+01 -1.419989e+00 # Hw SPCE
	+ 587 194 7 0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00 # Hw SPCE
	+ 588 194 8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00 # Ow SPCE
	+ 589 194 7 0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00 # Hw SPCE
	+ 590 195 7 0.424 -7.471343e+00 6.280380e-01 -6.149211e+00 # Hw SPCE
	+ 591 195 8 -0.848 -6.667376e+00 1.092400e-01 -5.858547e+00 # Ow SPCE
	+ 592 195 7 0.424 -6.051697e+00 7.079260e-01 -5.346187e+00 # Hw SPCE
	+ 593 196 7 0.424 -8.710057e+00 5.065446e+00 -7.960570e+00 # Hw SPCE
	+ 594 196 8 -0.848 -9.226333e+00 5.870563e+00 -7.668603e+00 # Ow SPCE
	+ 595 196 7 0.424 -1.013277e+01 5.589114e+00 -7.353696e+00 # Hw SPCE
	+ 596 197 7 0.424 2.390407e+00 4.920844e+00 -6.538620e+00 # Hw SPCE
	+ 597 197 8 -0.848 2.931857e+00 4.105600e+00 -6.333169e+00 # Ow SPCE
	+ 598 197 7 0.424 3.725946e+00 4.071221e+00 -6.939996e+00 # Hw SPCE
	+ 599 198 7 0.424 1.327497e+00 1.139336e+01 1.747043e+00 # Hw SPCE
	+ 600 198 8 -0.848 2.296533e+00 1.140027e+01 1.500222e+00 # Ow SPCE
	+ 601 198 7 0.424 2.835421e+00 1.102630e+01 2.255038e+00 # Hw SPCE
	+ 602 199 7 0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00 # Hw SPCE
	+ 603 199 8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00 # Ow SPCE
	+ 604 199 7 0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00 # Hw SPCE
	+ 605 200 7 0.424 6.815447e+00 5.596426e+00 -9.775793e+00 # Hw SPCE
	+ 606 200 8 -0.848 6.367937e+00 4.788717e+00 -1.015964e+01 # Ow SPCE
	+ 607 200 7 0.424 6.076761e+00 4.184782e+00 -9.417701e+00 # Hw SPCE
	+ 608 201 7 0.424 1.002310e+01 3.037034e+00 3.047474e+00 # Hw SPCE
	+ 609 201 8 -0.848 1.050538e+01 3.385523e+00 2.243756e+00 # Ow SPCE
	+ 610 201 7 0.424 1.138738e+01 3.765180e+00 2.522915e+00 # Hw SPCE
	+ 611 202 7 0.424 8.677445e+00 -3.555450e-01 3.921112e+00 # Hw SPCE
	+ 612 202 8 -0.848 9.157334e+00 -1.223151e+00 4.051371e+00 # Ow SPCE
	+ 613 202 7 0.424 8.501613e+00 -1.930307e+00 4.315869e+00 # Hw SPCE
	+ 614 203 7 0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00 # Hw SPCE
	+ 615 203 8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00 # Ow SPCE
	+ 616 203 7 0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00 # Hw SPCE
	+ 617 204 7 0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01 # Hw SPCE
	+ 618 204 8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01 # Ow SPCE
	+ 619 204 7 0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01 # Hw SPCE
	+ 620 205 7 0.424 1.140019e+01 -5.170281e+00 -6.616230e-01 # Hw SPCE
	+ 621 205 8 -0.848 1.138842e+01 -4.615094e+00 1.700180e-01 # Ow SPCE
	+ 622 205 7 0.424 1.140269e+01 -3.645930e+00 -7.598500e-02 # Hw SPCE
	+ 623 206 7 0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00 # Hw SPCE
	+ 624 206 8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00 # Ow SPCE
	+ 625 206 7 0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00 # Hw SPCE
	+ 626 207 7 0.424 7.671247e+00 -1.100066e+01 -5.382459e+00 # Hw SPCE
	+ 627 207 8 -0.848 8.227782e+00 -1.143357e+01 -6.091585e+00 # Ow SPCE
	+ 628 207 7 0.424 8.607160e+00 -1.073052e+01 -6.693075e+00 # Hw SPCE
	+ 629 208 7 0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00 # Hw SPCE
	+ 630 208 8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00 # Ow SPCE
	+ 631 208 7 0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00 # Hw SPCE
	+ 632 209 7 0.424 -9.478863e+00 8.653227e+00 -6.578824e+00 # Hw SPCE
	+ 633 209 8 -0.848 -1.044463e+01 8.430573e+00 -6.445748e+00 # Ow SPCE
	+ 634 209 7 0.424 -1.094590e+01 8.600772e+00 -7.294138e+00 # Hw SPCE
	+ 635 210 7 0.424 -1.152917e+00 5.152930e+00 -4.571284e+00 # Hw SPCE
	+ 636 210 8 -0.848 -5.887440e-01 5.688414e+00 -5.199747e+00 # Ow SPCE
	+ 637 210 7 0.424 -6.335200e-01 5.285284e+00 -6.113793e+00 # Hw SPCE
	+ 638 211 7 0.424 -9.752780e-01 3.175514e+00 -1.881655e+00 # Hw SPCE
	+ 639 211 8 -0.848 -3.577060e-01 2.401495e+00 -2.021293e+00 # Ow SPCE
	+ 640 211 7 0.424 -8.908300e-01 1.586407e+00 -2.248032e+00 # Hw SPCE
	+ 641 212 7 0.424 1.140106e+01 -7.254792e+00 3.595238e+00 # Hw SPCE
	+ 642 212 8 -0.848 1.138644e+01 -7.912485e+00 2.842094e+00 # Ow SPCE
	+ 643 212 7 0.424 1.127576e+01 -7.425020e+00 1.975995e+00 # Hw SPCE
	+ 644 213 7 0.424 -1.138797e+01 3.370290e-01 5.500476e+00 # Hw SPCE
	+ 645 213 8 -0.848 -1.081751e+01 8.974410e-01 6.100904e+00 # Ow SPCE
	+ 646 213 7 0.424 -1.139981e+01 1.401865e+00 6.738463e+00 # Hw SPCE
	+ 647 214 7 0.424 -1.883004e+00 9.774522e+00 -1.140011e+01 # Hw SPCE
	+ 648 214 8 -0.848 -1.971620e+00 1.064043e+01 -1.090781e+01 # Ow SPCE
	+ 649 214 7 0.424 -1.453923e+00 1.135006e+01 -1.138574e+01 # Hw SPCE
	+ 650 215 7 0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00 # Hw SPCE
	+ 651 215 8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00 # Ow SPCE
	+ 652 215 7 0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00 # Hw SPCE
	+ 653 216 7 0.424 9.805796e+00 2.632110e-01 -5.069023e+00 # Hw SPCE
	+ 654 216 8 -0.848 1.040786e+01 7.123290e-01 -4.408862e+00 # Ow SPCE
	+ 655 216 7 0.424 1.134993e+01 4.124760e-01 -4.559138e+00 # Hw SPCE
	+ 656 217 7 0.424 3.499190e+00 -9.958891e+00 -4.370091e+00 # Hw SPCE
	+ 657 217 8 -0.848 2.611516e+00 -1.041914e+01 -4.355745e+00 # Ow SPCE
	+ 658 217 7 0.424 2.748626e+00 -1.140468e+01 -4.256142e+00 # Hw SPCE
	+ 659 218 7 0.424 -7.147617e+00 -8.108595e+00 3.418386e+00 # Hw SPCE
	+ 660 218 8 -0.848 -7.404483e+00 -8.233921e+00 2.460099e+00 # Ow SPCE
	+ 661 218 7 0.424 -8.385759e+00 -8.416643e+00 2.399202e+00 # Hw SPCE
	+ 662 219 7 0.424 1.653782e+00 2.100975e+00 -8.475867e+00 # Hw SPCE
	+ 663 219 8 -0.848 1.233561e+00 2.924180e+00 -8.857636e+00 # Ow SPCE
	+ 664 219 7 0.424 4.712410e-01 3.209370e+00 -8.276658e+00 # Hw SPCE
	+ 665 220 7 0.424 -5.935466e+00 -4.214371e+00 2.167686e+00 # Hw SPCE
	+ 666 220 8 -0.848 -5.283837e+00 -4.956574e+00 2.324254e+00 # Ow SPCE
	+ 667 220 7 0.424 -5.681013e+00 -5.819989e+00 2.013182e+00 # Hw SPCE
	+ 668 221 7 0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00 # Hw SPCE
	+ 669 221 8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00 # Ow SPCE
	+ 670 221 7 0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00 # Hw SPCE
	+ 671 222 7 0.424 -6.149010e+00 3.803785e+00 1.670369e+00 # Hw SPCE
	+ 672 222 8 -0.848 -5.867854e+00 2.892804e+00 1.972137e+00 # Ow SPCE
	+ 673 222 7 0.424 -6.038590e+00 2.232090e+00 1.241175e+00 # Hw SPCE
	+ 674 223 7 0.424 1.981496e+00 -9.826968e+00 -8.427762e+00 # Hw SPCE
	+ 675 223 8 -0.848 1.528408e+00 -9.948408e+00 -7.544607e+00 # Ow SPCE
	+ 676 223 7 0.424 8.044010e-01 -9.265877e+00 -7.444782e+00 # Hw SPCE
	+ 677 224 7 0.424 2.541450e-01 -1.139163e+01 -1.667043e+00 # Hw SPCE
	+ 678 224 8 -0.848 1.139400e-01 -1.073076e+01 -2.404324e+00 # Ow SPCE
	+ 679 224 7 0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00 # Hw SPCE
	+ 680 225 7 0.424 2.818072e+00 -1.630280e-01 1.135497e+01 # Hw SPCE
	+ 681 225 8 -0.848 2.587219e+00 8.088420e-01 1.140162e+01 # Ow SPCE
	+ 682 225 7 0.424 1.627832e+00 9.360000e-01 1.114981e+01 # Hw SPCE
	+ 683 226 7 0.424 -8.000748e+00 -2.261580e-01 6.408360e+00 # Hw SPCE
	+ 684 226 8 -0.848 -7.849976e+00 3.498730e-01 7.211763e+00 # Ow SPCE
	+ 685 226 7 0.424 -7.077734e+00 9.622750e-01 7.042629e+00 # Hw SPCE
	+ 686 227 7 0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00 # Hw SPCE
	+ 687 227 8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00 # Ow SPCE
	+ 688 227 7 0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00 # Hw SPCE
	+ 689 228 7 0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00 # Hw SPCE
	+ 690 228 8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00 # Ow SPCE
	+ 691 228 7 0.424 -1.063658e+00 2.242650e-01 -8.371084e+00 # Hw SPCE
	+ 692 229 7 0.424 -9.975410e+00 -1.140872e+01 5.756530e+00 # Hw SPCE
	+ 693 229 8 -0.848 -1.096689e+01 -1.140871e+01 5.886797e+00 # Ow SPCE
	+ 694 229 7 0.424 -1.141852e+01 -1.125437e+01 5.008045e+00 # Hw SPCE
	+ 695 230 7 0.424 -8.679755e+00 4.940910e-01 -1.140362e+01 # Hw SPCE
	+ 696 230 8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01 # Ow SPCE
	+ 697 230 7 0.424 -1.030830e+01 6.143320e-01 -1.140367e+01 # Hw SPCE
	+ 698 231 7 0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01 # Hw SPCE
	+ 699 231 8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01 # Ow SPCE
	+ 700 231 7 0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00 # Hw SPCE
	+ 701 232 7 0.424 6.822561e+00 5.097034e+00 -3.871112e+00 # Hw SPCE
	+ 702 232 8 -0.848 5.972056e+00 4.689714e+00 -3.538347e+00 # Ow SPCE
	+ 703 232 7 0.424 5.225779e+00 4.919221e+00 -4.163165e+00 # Hw SPCE
	+ 704 233 7 0.424 1.139513e+01 -2.078228e+00 -1.023403e+01 # Hw SPCE
	+ 705 233 8 -0.848 1.078680e+01 -2.299531e+00 -1.099624e+01 # Ow SPCE
	+ 706 233 7 0.424 1.044121e+01 -1.453991e+00 -1.140321e+01 # Hw SPCE
	+ 707 234 7 0.424 7.435297e+00 5.596897e+00 -8.572210e-01 # Hw SPCE
	+ 708 234 8 -0.848 7.630144e+00 4.620774e+00 -7.612010e-01 # Ow SPCE
	+ 709 234 7 0.424 8.619691e+00 4.476587e+00 -7.637170e-01 # Hw SPCE
	+ 710 235 7 0.424 -8.525029e+00 1.136210e+01 1.130281e+01 # Hw SPCE
	+ 711 235 8 -0.848 -8.875944e+00 1.140264e+01 1.036728e+01 # Ow SPCE
	+ 712 235 7 0.424 -8.585654e+00 1.058703e+01 9.866768e+00 # Hw SPCE
	+ 713 236 7 0.424 -1.139956e+01 3.569052e+00 -1.051899e+01 # Hw SPCE
	+ 714 236 8 -0.848 -1.140695e+01 2.888706e+00 -9.786133e+00 # Ow SPCE
	+ 715 236 7 0.424 -1.139912e+01 3.352810e+00 -8.900387e+00 # Hw SPCE
	+ 716 237 7 0.424 -4.833647e+00 -8.879930e-01 7.773738e+00 # Hw SPCE
	+ 717 237 8 -0.848 -5.215014e+00 -1.774173e+00 8.036880e+00 # Ow SPCE
	+ 718 237 7 0.424 -6.052155e+00 -1.633106e+00 8.565363e+00 # Hw SPCE
	+ 719 238 7 0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00 # Hw SPCE
	+ 720 238 8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00 # Ow SPCE
	+ 721 238 7 0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00 # Hw SPCE
	+ 722 239 7 0.424 7.929206e+00 2.361919e+00 -6.104653e+00 # Hw SPCE
	+ 723 239 8 -0.848 7.123853e+00 2.739272e+00 -6.561831e+00 # Ow SPCE
	+ 724 239 7 0.424 6.353951e+00 2.752421e+00 -5.923804e+00 # Hw SPCE
	+ 725 240 7 0.424 5.683737e+00 -1.139606e+01 1.331439e+00 # Hw SPCE
	+ 726 240 8 -0.848 6.591649e+00 -1.138898e+01 1.750540e+00 # Ow SPCE
	+ 727 240 7 0.424 6.510368e+00 -1.114884e+01 2.717869e+00 # Hw SPCE
	+ 728 241 7 0.424 5.523064e+00 3.271186e+00 7.129502e+00 # Hw SPCE
	+ 729 241 8 -0.848 5.618197e+00 2.321380e+00 6.831475e+00 # Ow SPCE
	+ 730 241 7 0.424 4.714257e+00 1.897348e+00 6.775910e+00 # Hw SPCE
	+ 731 242 7 0.424 -6.048632e+00 -1.043369e+01 9.376400e-01 # Hw SPCE
	+ 732 242 8 -0.848 -5.904429e+00 -1.138045e+01 6.498130e-01 # Ow SPCE
	+ 733 242 7 0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01 # Hw SPCE
	+ 734 243 7 0.424 -1.093691e+01 -2.490901e+00 1.140056e+01 # Hw SPCE
	+ 735 243 8 -0.848 -1.140171e+01 -3.376317e+00 1.140003e+01 # Ow SPCE
	+ 736 243 7 0.424 -1.072185e+01 -4.109650e+00 1.139554e+01 # Hw SPCE
	+ 737 244 7 0.424 -7.248700e-01 -1.856490e+00 1.128969e+01 # Hw SPCE
	+ 738 244 8 -0.848 -8.247480e-01 -8.660470e-01 1.138481e+01 # Ow SPCE
	+ 739 244 7 0.424 -1.796110e+00 -6.289300e-01 1.140000e+01 # Hw SPCE
	+ 740 245 7 0.424 1.630825e+00 -1.071310e+01 1.106892e+01 # Hw SPCE
	+ 741 245 8 -0.848 2.314696e+00 -1.140231e+01 1.130833e+01 # Ow SPCE
	+ 742 245 7 0.424 3.137748e+00 -1.126026e+01 1.075841e+01 # Hw SPCE
	+ 743 246 7 0.424 1.140308e+01 7.257690e+00 2.264905e+00 # Hw SPCE
	+ 744 246 8 -0.848 1.113301e+01 8.204569e+00 2.090312e+00 # Ow SPCE
	+ 745 246 7 0.424 1.141275e+01 8.778308e+00 2.860097e+00 # Hw SPCE
	+ 746 247 7 0.424 2.289179e+00 6.703586e+00 6.864875e+00 # Hw SPCE
	+ 747 247 8 -0.848 1.379882e+00 6.751204e+00 6.451460e+00 # Ow SPCE
	+ 748 247 7 0.424 7.965710e-01 7.352558e+00 6.997464e+00 # Hw SPCE
	+ 749 248 7 0.424 8.661101e+00 -9.112223e+00 -3.273145e+00 # Hw SPCE
	+ 750 248 8 -0.848 8.953095e+00 -8.482397e+00 -3.992908e+00 # Ow SPCE
	+ 751 248 7 0.424 9.661501e+00 -8.917080e+00 -4.548976e+00 # Hw SPCE
	+ 752 249 7 0.424 5.426874e+00 -1.102154e+00 -1.121024e+01 # Hw SPCE
	+ 753 249 8 -0.848 4.464239e+00 -1.355972e+00 -1.130464e+01 # Ow SPCE
	+ 754 249 7 0.424 4.389825e+00 -2.347561e+00 -1.141053e+01 # Hw SPCE
	+ 755 250 7 0.424 1.043323e+01 -5.342604e+00 7.966823e+00 # Hw SPCE
	+ 756 250 8 -0.848 1.117958e+01 -4.930067e+00 7.444542e+00 # Ow SPCE
	+ 757 250 7 0.424 1.140126e+01 -4.034571e+00 7.830473e+00 # Hw SPCE
	+ 758 251 7 0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00 # Hw SPCE
	+ 759 251 8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00 # Ow SPCE
	+ 760 251 7 0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00 # Hw SPCE
	+ 761 252 7 0.424 4.193793e+00 1.140261e+01 -1.187685e+00 # Hw SPCE
	+ 762 252 8 -0.848 4.810347e+00 1.100314e+01 -1.866128e+00 # Ow SPCE
	+ 763 252 7 0.424 5.725200e+00 1.139119e+01 -1.754509e+00 # Hw SPCE
	+ 764 253 7 0.424 8.932037e+00 -4.806532e+00 1.880065e+00 # Hw SPCE
	+ 765 253 8 -0.848 8.383239e+00 -3.981983e+00 1.742439e+00 # Ow SPCE
	+ 766 253 7 0.424 8.988080e+00 -3.192172e+00 1.640635e+00 # Hw SPCE
	+ 767 254 7 0.424 7.854156e+00 -3.136794e+00 -1.136673e+01 # Hw SPCE
	+ 768 254 8 -0.848 7.327773e+00 -3.987024e+00 -1.137227e+01 # Ow SPCE
	+ 769 254 7 0.424 7.952025e+00 -4.765072e+00 -1.144263e+01 # Hw SPCE
	+ 770 255 7 0.424 -7.418407e+00 5.613226e+00 5.066635e+00 # Hw SPCE
	+ 771 255 8 -0.848 -6.635481e+00 5.010818e+00 4.911292e+00 # Ow SPCE
	+ 772 255 7 0.424 -6.335725e+00 4.622400e+00 5.782658e+00 # Hw SPCE
	+ 773 256 7 0.424 5.440648e+00 1.140137e+01 1.139892e+01 # Hw SPCE
	+ 774 256 8 -0.848 4.450316e+00 1.128238e+01 1.132762e+01 # Ow SPCE
	+ 775 256 7 0.424 4.225039e+00 1.031100e+01 1.140293e+01 # Hw SPCE
	+ 776 257 7 0.424 -4.792862e+00 4.593260e-01 1.045338e+01 # Hw SPCE
	+ 777 257 8 -0.848 -5.023943e+00 1.824520e-01 1.138609e+01 # Ow SPCE
	+ 778 257 7 0.424 -5.591795e+00 -6.402180e-01 1.135855e+01 # Hw SPCE
	+ 779 258 7 0.424 6.410074e+00 -5.199087e+00 -6.571951e+00 # Hw SPCE
	+ 780 258 8 -0.848 5.619528e+00 -4.655607e+00 -6.289695e+00 # Ow SPCE
	+ 781 258 7 0.424 4.865246e+00 -5.265602e+00 -6.046870e+00 # Hw SPCE
	+ 782 259 7 0.424 -6.901040e-01 6.196203e+00 -1.235451e+00 # Hw SPCE
	+ 783 259 8 -0.848 -2.455600e-02 6.115239e+00 -4.935000e-01 # Ow SPCE
	+ 784 259 7 0.424 -3.825080e-01 6.563286e+00 3.257220e-01 # Hw SPCE
	+ 785 260 7 0.424 -5.240525e+00 3.394820e-01 4.185936e+00 # Hw SPCE
	+ 786 260 8 -0.848 -6.139458e+00 1.891700e-02 3.887342e+00 # Ow SPCE
	+ 787 260 7 0.424 -6.028475e+00 -7.740040e-01 3.288210e+00 # Hw SPCE
	+ 788 261 7 0.424 -3.467180e+00 -2.083763e+00 1.755427e+00 # Hw SPCE
	+ 789 261 8 -0.848 -3.041511e+00 -1.190426e+00 1.899495e+00 # Ow SPCE
	+ 790 261 7 0.424 -2.188862e+00 -1.305780e+00 2.409085e+00 # Hw SPCE
	+ 791 262 7 0.424 1.057664e+01 -1.041172e+01 8.460650e-01 # Hw SPCE
	+ 792 262 8 -0.848 1.014518e+01 -1.131375e+01 8.600240e-01 # Ow SPCE
	+ 793 262 7 0.424 9.262750e+00 -1.126843e+01 3.917610e-01 # Hw SPCE
	+ 794 263 7 0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01 # Hw SPCE
	+ 795 263 8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01 # Ow SPCE
	+ 796 263 7 0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01 # Hw SPCE
	+ 797 264 7 0.424 3.730852e+00 -5.732898e+00 -2.926063e+00 # Hw SPCE
	+ 798 264 8 -0.848 3.295772e+00 -6.172343e+00 -2.140191e+00 # Ow SPCE
	+ 799 264 7 0.424 3.390275e+00 -7.164768e+00 -2.218685e+00 # Hw SPCE
	+ 800 265 7 0.424 8.308976e+00 7.772645e+00 -2.994055e+00 # Hw SPCE
	+ 801 265 8 -0.848 7.362642e+00 8.070736e+00 -3.118934e+00 # Ow SPCE
	+ 802 265 7 0.424 6.973175e+00 8.323512e+00 -2.233260e+00 # Hw SPCE
	+ 803 266 7 0.424 4.741161e+00 -8.487520e+00 -6.665563e+00 # Hw SPCE
	+ 804 266 8 -0.848 5.661829e+00 -8.099885e+00 -6.619629e+00 # Ow SPCE
	+ 805 266 7 0.424 6.328762e+00 -8.791066e+00 -6.897960e+00 # Hw SPCE
	+ 806 267 7 0.424 1.139715e+01 -3.382200e-02 8.768628e+00 # Hw SPCE
	+ 807 267 8 -0.848 1.131997e+01 -5.352450e-01 9.630382e+00 # Ow SPCE
	+ 808 267 7 0.424 1.140552e+01 -1.515883e+00 9.454230e+00 # Hw SPCE
	+ 809 268 7 0.424 3.899079e+00 6.639875e+00 -8.479916e+00 # Hw SPCE
	+ 810 268 8 -0.848 3.260633e+00 7.402130e+00 -8.373360e+00 # Ow SPCE
	+ 811 268 7 0.424 3.770784e+00 8.261373e+00 -8.335317e+00 # Hw SPCE
	+ 812 269 7 0.424 1.121301e+01 -7.736022e+00 1.049824e+01 # Hw SPCE
	+ 813 269 8 -0.848 1.140066e+01 -7.720531e+00 9.516129e+00 # Ow SPCE
	+ 814 269 7 0.424 1.137360e+01 -8.653373e+00 9.156861e+00 # Hw SPCE
	+ 815 270 7 0.424 1.139911e+01 8.419981e+00 5.917345e+00 # Hw SPCE
	+ 816 270 8 -0.848 1.140146e+01 7.428326e+00 6.046243e+00 # Ow SPCE
	+ 817 270 7 0.424 1.102421e+01 6.985583e+00 5.232817e+00 # Hw SPCE
	+ 818 271 7 0.424 3.537685e+00 -7.395864e+00 9.979270e+00 # Hw SPCE
	+ 819 271 8 -0.848 3.401061e+00 -8.215064e+00 1.053627e+01 # Ow SPCE
	+ 820 271 7 0.424 2.965932e+00 -7.961887e+00 1.140031e+01 # Hw SPCE
	+ 821 272 7 0.424 -4.714696e+00 1.522778e+00 -1.786258e+00 # Hw SPCE
	+ 822 272 8 -0.848 -3.978060e+00 1.382167e+00 -1.124748e+00 # Ow SPCE
	+ 823 272 7 0.424 -4.064275e+00 4.726090e-01 -7.182120e-01 # Hw SPCE
	+ 824 273 7 0.424 4.764277e+00 7.500250e+00 1.712658e+00 # Hw SPCE
	+ 825 273 8 -0.848 3.793898e+00 7.703178e+00 1.843751e+00 # Ow SPCE
	+ 826 273 7 0.424 3.314200e+00 6.871391e+00 2.123072e+00 # Hw SPCE
	+ 827 274 7 0.424 1.672581e+00 -4.870612e+00 4.517367e+00 # Hw SPCE
	+ 828 274 8 -0.848 1.322657e+00 -4.133127e+00 5.095007e+00 # Ow SPCE
	+ 829 274 7 0.424 1.761886e+00 -4.175632e+00 5.992376e+00 # Hw SPCE
	+ 830 275 7 0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00 # Hw SPCE
	+ 831 275 8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00 # Ow SPCE
	+ 832 275 7 0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00 # Hw SPCE
	+ 833 276 7 0.424 -1.862940e+00 6.930635e+00 1.140265e+01 # Hw SPCE
	+ 834 276 8 -0.848 -1.861225e+00 7.909974e+00 1.120044e+01 # Ow SPCE
	+ 835 276 7 0.424 -1.368361e+00 8.072976e+00 1.034573e+01 # Hw SPCE
	+ 836 277 7 0.424 3.838370e-01 -2.205209e+00 -1.140139e+01 # Hw SPCE
	+ 837 277 8 -0.848 4.148680e-01 -2.364229e+00 -1.041461e+01 # Ow SPCE
	+ 838 277 7 0.424 1.293546e+00 -2.051318e+00 -1.005404e+01 # Hw SPCE
	+ 839 278 7 0.424 4.708055e+00 -1.107771e+01 -8.416902e+00 # Hw SPCE
	+ 840 278 8 -0.848 4.922665e+00 -1.137479e+01 -7.486481e+00 # Ow SPCE
	+ 841 278 7 0.424 4.083806e+00 -1.139970e+01 -6.942704e+00 # Hw SPCE
	+ 842 279 7 0.424 7.610176e+00 4.216351e+00 5.193014e+00 # Hw SPCE
	+ 843 279 8 -0.848 8.499589e+00 4.321884e+00 5.637769e+00 # Ow SPCE
	+ 844 279 7 0.424 8.641123e+00 5.282680e+00 5.876180e+00 # Hw SPCE
	+ 845 280 7 0.424 6.588021e+00 2.929957e+00 2.349317e+00 # Hw SPCE
	+ 846 280 8 -0.848 7.113261e+00 2.309168e+00 2.931334e+00 # Ow SPCE
	+ 847 280 7 0.424 6.496019e+00 1.846891e+00 3.567976e+00 # Hw SPCE
	+ 848 281 7 0.424 3.534609e+00 -4.761906e+00 1.141501e+01 # Hw SPCE
	+ 849 281 8 -0.848 2.586498e+00 -4.445745e+00 1.138144e+01 # Ow SPCE
	+ 850 281 7 0.424 2.569274e+00 -3.446349e+00 1.135126e+01 # Hw SPCE
	+ 851 282 7 0.424 -5.054462e+00 -3.248816e+00 5.206651e+00 # Hw SPCE
	+ 852 282 8 -0.848 -4.125962e+00 -3.326612e+00 4.843561e+00 # Ow SPCE
	+ 853 282 7 0.424 -3.645461e+00 -2.458538e+00 4.968321e+00 # Hw SPCE
	+ 854 283 7 0.424 1.143637e+01 -8.271968e+00 -1.124978e+00 # Hw SPCE
	+ 855 283 8 -0.848 1.132836e+01 -8.383929e+00 -2.112804e+00 # Ow SPCE
	+ 856 283 7 0.424 1.139400e+01 -7.491196e+00 -2.558584e+00 # Hw SPCE
	+ 857 284 7 0.424 -1.140662e+01 -3.834607e+00 8.436000e+00 # Hw SPCE
	+ 858 284 8 -0.848 -1.082678e+01 -4.649259e+00 8.447637e+00 # Ow SPCE
	+ 859 284 7 0.424 -1.140085e+01 -5.466216e+00 8.502655e+00 # Hw SPCE
	+ 860 285 7 0.424 -4.957126e+00 -4.890335e+00 7.839485e+00 # Hw SPCE
	+ 861 285 8 -0.848 -5.591981e+00 -5.587103e+00 8.173359e+00 # Ow SPCE
	+ 862 285 7 0.424 -6.026115e+00 -5.266511e+00 9.015230e+00 # Hw SPCE
	+ 863 286 7 0.424 -3.210296e+00 -1.102958e+01 1.138664e+01 # Hw SPCE
	+ 864 286 8 -0.848 -2.282787e+00 -1.140251e+01 1.141200e+01 # Ow SPCE
	+ 865 286 7 0.424 -1.897747e+00 -1.140142e+01 1.048910e+01 # Hw SPCE
	+ 866 287 7 0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01 # Hw SPCE
	+ 867 287 8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01 # Ow SPCE
	+ 868 287 7 0.424 -2.417201e+00 6.921860e-01 -1.140350e+01 # Hw SPCE
	+ 869 288 7 0.424 -4.754293e+00 2.683467e+00 8.419142e+00 # Hw SPCE
	+ 870 288 8 -0.848 -4.659221e+00 3.647833e+00 8.172241e+00 # Ow SPCE
	+ 871 288 7 0.424 -3.980844e+00 4.078908e+00 8.767202e+00 # Hw SPCE
	+ 872 289 7 0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00 # Hw SPCE
	+ 873 289 8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00 # Ow SPCE
	+ 874 289 7 0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00 # Hw SPCE
	+ 875 290 7 0.424 -1.048564e+01 7.396450e-01 -5.837584e+00 # Hw SPCE
	+ 876 290 8 -0.848 -1.139822e+01 1.145721e+00 -5.789679e+00 # Ow SPCE
	+ 877 290 7 0.424 -1.137760e+01 2.060483e+00 -6.193146e+00 # Hw SPCE
	+ 878 291 7 0.424 1.140006e+01 4.886800e-02 5.684340e+00 # Hw SPCE
	+ 879 291 8 -0.848 1.127965e+01 7.213160e-01 4.954055e+00 # Ow SPCE
	+ 880 291 7 0.424 1.139588e+01 1.642122e+00 5.326355e+00 # Hw SPCE
	+ 881 292 7 0.424 7.693375e+00 -8.291726e+00 1.140009e+01 # Hw SPCE
	+ 882 292 8 -0.848 6.694755e+00 -8.239204e+00 1.140007e+01 # Ow SPCE
	+ 883 292 7 0.424 6.411420e+00 -7.280183e+00 1.140005e+01 # Hw SPCE
	+ 884 293 7 0.424 6.850360e+00 1.140645e+01 3.955226e+00 # Hw SPCE
	+ 885 293 8 -0.848 6.045836e+00 1.081836e+01 4.038271e+00 # Ow SPCE
	+ 886 293 7 0.424 5.219635e+00 1.138174e+01 4.037380e+00 # Hw SPCE
	+ 887 294 7 0.424 1.431440e+00 -6.105767e+00 -8.635102e+00 # Hw SPCE
	+ 888 294 8 -0.848 2.375797e+00 -5.834873e+00 -8.448535e+00 # Ow SPCE
	+ 889 294 7 0.424 2.814841e+00 -6.528391e+00 -7.877332e+00 # Hw SPCE
	+ 890 295 7 0.424 -5.738658e+00 -8.940900e+00 6.508251e+00 # Hw SPCE
	+ 891 295 8 -0.848 -5.493203e+00 -9.743480e+00 7.051957e+00 # Ow SPCE
	+ 892 295 7 0.424 -4.599226e+00 -1.008328e+01 6.759823e+00 # Hw SPCE
	+ 893 296 7 0.424 -2.955721e+00 2.740070e+00 1.124832e+01 # Hw SPCE
	+ 894 296 8 -0.848 -2.012948e+00 3.036792e+00 1.140042e+01 # Ow SPCE
	+ 895 296 7 0.424 -1.887656e+00 3.954838e+00 1.102426e+01 # Hw SPCE
	+ 896 297 7 0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00 # Hw SPCE
	+ 897 297 8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00 # Ow SPCE
	+ 898 297 7 0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00 # Hw SPCE
	+ 899 298 7 0.424 -1.006179e+01 -4.022479e+00 2.059204e+00 # Hw SPCE
	+ 900 298 8 -0.848 -9.079895e+00 -4.091704e+00 2.235555e+00 # Ow SPCE
	+ 901 298 7 0.424 -8.864435e+00 -5.010915e+00 2.565143e+00 # Hw SPCE
	+ 902 299 7 0.424 -2.699562e+00 1.676409e+00 5.842658e+00 # Hw SPCE
	+ 903 299 8 -0.848 -2.898233e+00 2.651788e+00 5.938387e+00 # Ow SPCE
	+ 904 299 7 0.424 -3.716761e+00 2.878593e+00 5.410588e+00 # Hw SPCE
	+ 905 300 7 0.424 1.092921e+01 -8.738343e+00 -7.261444e+00 # Hw SPCE
	+ 906 300 8 -0.848 1.146488e+01 -7.980917e+00 -7.634750e+00 # Ow SPCE
	+ 907 300 7 0.424 1.094234e+01 -7.527017e+00 -8.356497e+00 # Hw SPCE
	+ 908 301 7 0.424 8.773770e+00 9.233553e+00 4.715591e+00 # Hw SPCE
	+ 909 301 8 -0.848 8.199146e+00 8.729215e+00 4.071038e+00 # Ow SPCE
	+ 910 301 7 0.424 8.434870e+00 8.994559e+00 3.136144e+00 # Hw SPCE
	+ 911 302 7 0.424 1.138245e+01 -3.167450e+00 4.848743e+00 # Hw SPCE
	+ 912 302 8 -0.848 1.112542e+01 -4.005603e+00 4.367665e+00 # Ow SPCE
	+ 913 302 7 0.424 1.138521e+01 -3.930365e+00 3.404936e+00 # Hw SPCE
	+ 914 303 7 0.424 1.608743e+00 4.432890e+00 1.746011e+00 # Hw SPCE
	+ 915 303 8 -0.848 7.541940e-01 3.919953e+00 1.664514e+00 # Ow SPCE
	+ 916 303 7 0.424 7.928670e-01 3.334354e+00 8.548370e-01 # Hw SPCE
	+ 917 304 7 0.424 -8.774607e+00 1.416540e-01 -3.402046e+00 # Hw SPCE
	+ 918 304 8 -0.848 -8.647904e+00 1.131868e+00 -3.343548e+00 # Ow SPCE
	+ 919 304 7 0.424 -7.749243e+00 1.330378e+00 -2.952393e+00 # Hw SPCE
	+ 920 305 7 0.424 -7.317969e+00 4.735334e+00 -5.325045e+00 # Hw SPCE
	+ 921 305 8 -0.848 -7.610054e+00 3.779982e+00 -5.280438e+00 # Ow SPCE
	+ 922 305 7 0.424 -8.606580e+00 3.739154e+00 -5.207859e+00 # Hw SPCE
	+ 923 306 7 0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00 # Hw SPCE
	+ 924 306 8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00 # Ow SPCE
	+ 925 306 7 0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00 # Hw SPCE
	+ 926 307 7 0.424 1.010206e+00 7.118780e+00 -1.082385e+01 # Hw SPCE
	+ 927 307 8 -0.848 9.341820e-01 8.028830e+00 -1.123131e+01 # Ow SPCE
	+ 928 307 7 0.424 1.848912e+00 8.395227e+00 -1.140167e+01 # Hw SPCE
	+ 929 308 7 0.424 7.426990e+00 5.477848e+00 8.612493e+00 # Hw SPCE
	+ 930 308 8 -0.848 7.617070e+00 4.530299e+00 8.869437e+00 # Ow SPCE
	+ 931 308 7 0.424 8.585985e+00 4.332581e+00 8.720742e+00 # Hw SPCE
	+ 932 309 7 0.424 -1.379617e+00 8.376476e+00 -3.754854e+00 # Hw SPCE
	+ 933 309 8 -0.848 -5.219460e-01 8.630737e+00 -3.307917e+00 # Ow SPCE
	+ 934 309 7 0.424 -7.140540e-01 8.972790e+00 -2.388084e+00 # Hw SPCE
	+ 935 310 7 0.424 4.311280e+00 1.129372e+01 -7.821470e+00 # Hw SPCE
	+ 936 310 8 -0.848 5.304060e+00 1.140013e+01 -7.876812e+00 # Ow SPCE
	+ 937 310 7 0.424 5.731799e+00 1.049983e+01 -7.957473e+00 # Hw SPCE
	+ 938 311 7 0.424 9.454359e+00 -6.328562e+00 -6.049946e+00 # Hw SPCE
	+ 939 311 8 -0.848 1.030003e+01 -5.809344e+00 -5.926454e+00 # Ow SPCE
	+ 940 311 7 0.424 1.087442e+01 -6.264715e+00 -5.246226e+00 # Hw SPCE
	+ 941 312 7 0.424 6.183776e+00 -5.373044e+00 -7.441550e-01 # Hw SPCE
	+ 942 312 8 -0.848 6.846197e+00 -4.637869e+00 -8.880870e-01 # Ow SPCE
	+ 943 312 7 0.424 6.361625e+00 -3.771441e+00 -1.008468e+00 # Hw SPCE
	+ 944 313 7 0.424 -9.850761e+00 -1.399569e+00 3.597855e+00 # Hw SPCE
	+ 945 313 8 -0.848 -9.034599e+00 -1.084468e+00 3.113510e+00 # Ow SPCE
	+ 946 313 7 0.424 -9.138658e+00 -1.180030e-01 2.878742e+00 # Hw SPCE
	+ 947 314 7 0.424 7.683187e+00 8.023653e+00 1.137583e+01 # Hw SPCE
	+ 948 314 8 -0.848 6.914532e+00 8.392697e+00 1.085335e+01 # Ow SPCE
	+ 949 314 7 0.424 7.028280e+00 8.164006e+00 9.886524e+00 # Hw SPCE
	+ 950 315 7 0.424 6.912320e+00 7.852289e+00 6.695428e+00 # Hw SPCE
	+ 951 315 8 -0.848 6.198144e+00 7.187200e+00 6.477234e+00 # Ow SPCE
	+ 952 315 7 0.424 6.209123e+00 6.996267e+00 5.495693e+00 # Hw SPCE
	+ 953 316 7 0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00 # Hw SPCE
	+ 954 316 8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00 # Ow SPCE
	+ 955 316 7 0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01 # Hw SPCE
	+ 956 317 7 0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00 # Hw SPCE
	+ 957 317 8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01 # Ow SPCE
	+ 958 317 7 0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01 # Hw SPCE
	+ 959 318 7 0.424 4.238995e+00 6.249600e-01 -9.064319e+00 # Hw SPCE
	+ 960 318 8 -0.848 4.832481e+00 1.424594e+00 -8.972890e+00 # Ow SPCE
	+ 961 318 7 0.424 5.784171e+00 1.126610e+00 -8.898781e+00 # Hw SPCE
	+ 962 319 7 0.424 5.067138e+00 -7.631930e+00 -9.522211e+00 # Hw SPCE
	+ 963 319 8 -0.848 5.102639e+00 -6.725575e+00 -9.943233e+00 # Ow SPCE
	+ 964 319 7 0.424 5.428211e+00 -6.059052e+00 -9.272598e+00 # Hw SPCE
	+ 965 320 7 0.424 3.411368e+00 -5.771390e-01 5.520753e+00 # Hw SPCE
	+ 966 320 8 -0.848 2.640116e+00 -1.209424e+00 5.594146e+00 # Ow SPCE
	+ 967 320 7 0.424 1.798943e+00 -7.421160e-01 5.322023e+00 # Hw SPCE
	+ 968 321 7 0.424 2.692476e+00 8.805874e+00 -1.192345e+00 # Hw SPCE
	+ 969 321 8 -0.848 1.816216e+00 8.454750e+00 -8.623750e-01 # Ow SPCE
	+ 970 321 7 0.424 1.415891e+00 9.108234e+00 -2.199590e-01 # Hw SPCE
	+ 971 322 7 0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00 # Hw SPCE
	+ 972 322 8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00 # Ow SPCE
	+ 973 322 7 0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00 # Hw SPCE
	+ 974 323 7 0.424 -7.850996e+00 4.856511e+00 -2.375345e+00 # Hw SPCE
	+ 975 323 8 -0.848 -7.022589e+00 4.301005e+00 -2.303541e+00 # Ow SPCE
	+ 976 323 7 0.424 -6.970325e+00 3.896973e+00 -1.390291e+00 # Hw SPCE
	+ 977 324 7 0.424 -4.995510e-01 9.031173e+00 2.309447e+00 # Hw SPCE
	+ 978 324 8 -0.848 2.574150e-01 8.856996e+00 2.939261e+00 # Ow SPCE
	+ 979 324 7 0.424 3.257380e-01 7.874892e+00 3.114766e+00 # Hw SPCE
	+ 980 325 7 0.424 -5.704083e+00 -6.190855e+00 5.216556e+00 # Hw SPCE
	+ 981 325 8 -0.848 -4.732007e+00 -6.425448e+00 5.222492e+00 # Ow SPCE
	+ 982 325 7 0.424 -4.541496e+00 -7.075459e+00 4.486836e+00 # Hw SPCE
	+ 983 326 7 0.424 1.432295e+00 1.140161e+01 1.130171e+01 # Hw SPCE
	+ 984 326 8 -0.848 4.351620e-01 1.139119e+01 1.122677e+01 # Ow SPCE
	+ 985 326 7 0.424 9.722500e-02 1.046687e+01 1.140407e+01 # Hw SPCE
	+ 986 327 7 0.424 -6.409939e+00 2.841223e+00 1.129545e+01 # Hw SPCE
	+ 987 327 8 -0.848 -6.908388e+00 3.702576e+00 1.139353e+01 # Ow SPCE
	+ 988 327 7 0.424 -7.891500e+00 3.519739e+00 1.140137e+01 # Hw SPCE
	+ 989 328 7 0.424 -9.549911e+00 2.775207e+00 3.432940e-01 # Hw SPCE
	+ 990 328 8 -0.848 -9.917439e+00 1.904378e+00 6.697590e-01 # Ow SPCE
	+ 991 328 7 0.424 -1.079249e+01 2.062443e+00 1.127244e+00 # Hw SPCE
	+ 992 329 7 0.424 9.125509e+00 -1.558619e+00 1.140124e+01 # Hw SPCE
	+ 993 329 8 -0.848 8.475417e+00 -7.987630e-01 1.140157e+01 # Ow SPCE
	+ 994 329 7 0.424 8.975136e+00 6.742300e-02 1.139996e+01 # Hw SPCE
	+ 995 330 7 0.424 1.140683e+01 5.096285e+00 8.069098e+00 # Hw SPCE
	+ 996 330 8 -0.848 1.137155e+01 4.210612e+00 7.606131e+00 # Ow SPCE
	+ 997 330 7 0.424 1.139878e+01 4.350576e+00 6.616349e+00 # Hw SPCE
	+ 998 331 7 0.424 -1.140536e+01 4.272576e+00 1.138480e+01 # Hw SPCE
	+ 999 331 8 -0.848 -1.083400e+01 3.661020e+00 1.083750e+01 # Ow SPCE
	+ 1000 331 7 0.424 -1.141055e+01 3.142261e+00 1.020625e+01 # Hw SPCE
	+ 1001 332 7 0.424 2.138866e+00 -4.636245e+00 -1.134554e+01 # Hw SPCE
	+ 1002 332 8 -0.848 2.899515e+00 -5.283435e+00 -1.139612e+01 # Ow SPCE
	+ 1003 332 7 0.424 2.541857e+00 -6.216999e+00 -1.141930e+01 # Hw SPCE
	+ 1004 333 7 0.424 -7.976182e+00 -3.504389e+00 7.225288e+00 # Hw SPCE
	+ 1005 333 8 -0.848 -8.007417e+00 -3.319096e+00 6.243101e+00 # Ow SPCE
	+ 1006 333 7 0.424 -7.858561e+00 -4.169558e+00 5.738566e+00 # Hw SPCE
	+ 1007 334 7 0.424 -1.140111e+01 -8.668803e+00 1.112555e+01 # Hw SPCE
	+ 1008 334 8 -0.848 -1.079858e+01 -7.881809e+00 1.125818e+01 # Ow SPCE
	+ 1009 334 7 0.424 -1.133939e+01 -7.040898e+00 1.123842e+01 # Hw SPCE
	+ 1010 335 7 0.424 1.140572e+01 1.093268e+01 9.743255e+00 # Hw SPCE
	+ 1011 335 8 -0.848 1.139217e+01 1.033496e+01 1.054484e+01 # Ow SPCE
	+ 1012 335 7 0.424 1.140346e+01 1.089131e+01 1.137571e+01 # Hw SPCE
	+ 1013 336 7 0.424 5.727271e+00 -3.044354e+00 -8.817674e+00 # Hw SPCE
	+ 1014 336 8 -0.848 4.846823e+00 -2.722241e+00 -8.469744e+00 # Ow SPCE
	+ 1015 336 7 0.424 4.151545e+00 -3.424975e+00 -8.620587e+00 # Hw SPCE
	+ 1016 337 7 0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00 # Hw SPCE
	+ 1017 337 8 -0.848 -4.762830e+00 2.659450e-01 -8.670364e+00 # Ow SPCE
	+ 1018 337 7 0.424 -4.311740e+00 5.625280e-01 -7.828607e+00 # Hw SPCE
	+ 1019 338 7 0.424 1.109452e+01 -1.143153e+01 -1.057877e+01 # Hw SPCE
	+ 1020 338 8 -0.848 1.144152e+01 -1.101840e+01 -1.142074e+01 # Ow SPCE
	+ 1021 338 7 0.424 1.128000e+01 -1.003177e+01 -1.139907e+01 # Hw SPCE
	+ 1022 339 7 0.424 -5.939133e+00 -7.100578e+00 1.138740e+01 # Hw SPCE
	+ 1023 339 8 -0.848 -4.946706e+00 -6.977828e+00 1.139204e+01 # Ow SPCE
	+ 1024 339 7 0.424 -4.500180e+00 -7.872598e+00 1.139246e+01 # Hw SPCE
	+ 1025 340 7 0.424 4.901318e+00 -9.954390e+00 -1.141785e+01 # Hw SPCE
	+ 1026 340 8 -0.848 4.734940e+00 -1.094044e+01 -1.141342e+01 # Ow SPCE
	+ 1027 340 7 0.424 5.609152e+00 -1.142595e+01 -1.140745e+01 # Hw SPCE
	+ 1028 341 7 0.424 8.645495e+00 9.992272e+00 -9.645612e+00 # Hw SPCE
	+ 1029 341 8 -0.848 8.348791e+00 9.067093e+00 -9.408948e+00 # Ow SPCE
	+ 1030 341 7 0.424 7.652237e+00 8.763864e+00 -1.005923e+01 # Hw SPCE
	+ 1031 342 7 0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00 # Hw SPCE
	+ 1032 342 8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00 # Ow SPCE
	+ 1033 342 7 0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01 # Hw SPCE
	+ 1034 343 7 0.424 1.140369e+01 -2.493969e+00 -6.266498e+00 # Hw SPCE
	+ 1035 343 8 -0.848 1.136408e+01 -2.137162e+00 -7.199836e+00 # Ow SPCE
	+ 1036 343 7 0.424 1.141430e+01 -1.138677e+00 -7.177374e+00 # Hw SPCE
	+ 1037 344 7 0.424 1.140278e+01 -3.920090e+00 -3.452819e+00 # Hw SPCE
	+ 1038 344 8 -0.848 1.095880e+01 -3.146518e+00 -3.000636e+00 # Ow SPCE
	+ 1039 344 7 0.424 1.141001e+01 -2.296959e+00 -3.273883e+00 # Hw SPCE
	+ 1040 345 7 0.424 5.433106e+00 -2.904278e+00 -3.861121e+00 # Hw SPCE
	+ 1041 345 8 -0.848 4.518072e+00 -2.763881e+00 -4.239278e+00 # Ow SPCE
	+ 1042 345 7 0.424 4.017509e+00 -2.113448e+00 -3.667987e+00 # Hw SPCE
	+ 1043 346 7 0.424 2.439068e+00 1.634801e+00 3.117307e+00 # Hw SPCE
	+ 1044 346 8 -0.848 3.335346e+00 1.636277e+00 2.673818e+00 # Ow SPCE
	+ 1045 346 7 0.424 3.519737e+00 7.306690e-01 2.291883e+00 # Hw SPCE
	+ 1046 347 7 0.424 1.019880e+01 1.138168e+01 1.388952e+00 # Hw SPCE
	+ 1047 347 8 -0.848 1.118206e+01 1.128757e+01 1.232880e+00 # Ow SPCE
	+ 1048 347 7 0.424 1.137491e+01 1.138068e+01 2.560800e-01 # Hw SPCE
	+ 1049 348 7 0.424 -2.868685e+00 2.370345e+00 -4.730381e+00 # Hw SPCE
	+ 1050 348 8 -0.848 -3.262546e+00 2.386979e+00 -5.649400e+00 # Ow SPCE
	+ 1051 348 7 0.424 -2.575479e+00 2.709062e+00 -6.300708e+00 # Hw SPCE
	+ 1052 349 7 0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00 # Hw SPCE
	+ 1053 349 8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00 # Ow SPCE
	+ 1054 349 7 0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00 # Hw SPCE
	+ 1055 350 7 0.424 1.017000e-02 8.512430e-01 -5.474616e+00 # Hw SPCE
	+ 1056 350 8 -0.848 8.017330e-01 1.456860e+00 -5.393032e+00 # Ow SPCE
	+ 1057 350 7 0.424 4.919770e-01 2.383237e+00 -5.178846e+00 # Hw SPCE
	+ 1058 351 7 0.424 2.176588e+00 1.140173e+01 -1.048294e+01 # Hw SPCE
	+ 1059 351 8 -0.848 1.279981e+00 1.107658e+01 -1.018232e+01 # Ow SPCE
	+ 1060 351 7 0.424 1.384556e+00 1.053326e+01 -9.349332e+00 # Hw SPCE
	+ 1061 352 7 0.424 3.987510e-01 -6.879172e+00 -2.447579e+00 # Hw SPCE
	+ 1062 352 8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00 # Ow SPCE
	+ 1063 352 7 0.424 2.919480e-01 -5.264109e+00 -2.231267e+00 # Hw SPCE
	+ 1064 353 7 0.424 8.807161e+00 -5.562229e+00 5.462933e+00 # Hw SPCE
	+ 1065 353 8 -0.848 7.822498e+00 -5.462782e+00 5.319585e+00 # Ow SPCE
	+ 1066 353 7 0.424 7.657037e+00 -4.793422e+00 4.595306e+00 # Hw SPCE
	+ 1067 354 7 0.424 -1.007086e+01 8.283920e+00 -3.301073e+00 # Hw SPCE
	+ 1068 354 8 -0.848 -9.107346e+00 8.330730e+00 -3.564613e+00 # Ow SPCE
	+ 1069 354 7 0.424 -8.814505e+00 7.441728e+00 -3.916635e+00 # Hw SPCE
	+ 1070 355 7 0.424 6.541665e+00 1.140185e+01 6.938933e+00 # Hw SPCE
	+ 1071 355 8 -0.848 7.348701e+00 1.081189e+01 6.913656e+00 # Ow SPCE
	+ 1072 355 7 0.424 8.172086e+00 1.137594e+01 6.851301e+00 # Hw SPCE
	+ 1073 356 7 0.424 1.376664e+00 1.139109e+01 -2.990883e+00 # Hw SPCE
	+ 1074 356 8 -0.848 2.082163e+00 1.113762e+01 -3.652718e+00 # Ow SPCE
	+ 1075 356 7 0.424 1.787053e+00 1.140007e+01 -4.571429e+00 # Hw SPCE
	+ 1076 357 7 0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00 # Hw SPCE
	+ 1077 357 8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00 # Ow SPCE
	+ 1078 357 7 0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00 # Hw SPCE
	+ 1079 358 7 0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01 # Hw SPCE
	+ 1080 358 8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01 # Ow SPCE
	+ 1081 358 7 0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01 # Hw SPCE
	+ 1082 359 7 0.424 8.876415e+00 9.519043e+00 -5.731353e+00 # Hw SPCE
	+ 1083 359 8 -0.848 8.287011e+00 9.780121e+00 -6.495840e+00 # Ow SPCE
	+ 1084 359 7 0.424 8.465079e+00 1.073235e+01 -6.743929e+00 # Hw SPCE
	+ 1085 360 7 0.424 3.460110e+00 8.459645e+00 -4.108028e+00 # Hw SPCE
	+ 1086 360 8 -0.848 4.262708e+00 8.004795e+00 -4.493965e+00 # Ow SPCE
	+ 1087 360 7 0.424 4.045043e+00 7.663922e+00 -5.408529e+00 # Hw SPCE
	+ 1088 361 7 0.424 1.140370e+01 5.992628e+00 -9.931895e+00 # Hw SPCE
	+ 1089 361 8 -0.848 1.140384e+01 5.210091e+00 -1.055450e+01 # Ow SPCE
	+ 1090 361 7 0.424 1.094227e+01 5.461038e+00 -1.140536e+01 # Hw SPCE
	+
	+Bonds
	+
	+ 1 1 2 1 # CT-CT
	+ 2 2 3 2 # HC-CT
	+ 3 2 4 2 # HC-CT
	+ 4 2 5 2 # HC-CT
	+ 5 2 6 1 # HC-CT
	+ 6 2 7 1 # HC-CT
	+ 7 2 8 1 # HC-CT
	+ 8 3 9 1 # CT-OH
	+ 9 4 10 9 # HO-OH
	+ 10 5 12 11 # Ow-Hw
	+ 11 5 13 12 # Ow-Hw
	+ 12 5 15 14 # Ow-Hw
	+ 13 5 16 15 # Ow-Hw
	+ 14 5 18 17 # Ow-Hw
	+ 15 5 19 18 # Ow-Hw
	+ 16 5 21 20 # Ow-Hw
	+ 17 5 22 21 # Ow-Hw
	+ 18 5 24 23 # Ow-Hw
	+ 19 5 25 24 # Ow-Hw
	+ 20 5 27 26 # Ow-Hw
	+ 21 5 28 27 # Ow-Hw
	+ 22 5 30 29 # Ow-Hw
	+ 23 5 31 30 # Ow-Hw
	+ 24 5 33 32 # Ow-Hw
	+ 25 5 34 33 # Ow-Hw
	+ 26 5 36 35 # Ow-Hw
	+ 27 5 37 36 # Ow-Hw
	+ 28 5 39 38 # Ow-Hw
	+ 29 5 40 39 # Ow-Hw
	+ 30 5 42 41 # Ow-Hw
	+ 31 5 43 42 # Ow-Hw
	+ 32 5 45 44 # Ow-Hw
	+ 33 5 46 45 # Ow-Hw
	+ 34 5 48 47 # Ow-Hw
	+ 35 5 49 48 # Ow-Hw
	+ 36 5 51 50 # Ow-Hw
	+ 37 5 52 51 # Ow-Hw
	+ 38 5 54 53 # Ow-Hw
	+ 39 5 55 54 # Ow-Hw
	+ 40 5 57 56 # Ow-Hw
	+ 41 5 58 57 # Ow-Hw
	+ 42 5 60 59 # Ow-Hw
	+ 43 5 61 60 # Ow-Hw
	+ 44 5 63 62 # Ow-Hw
	+ 45 5 64 63 # Ow-Hw
	+ 46 5 66 65 # Ow-Hw
	+ 47 5 67 66 # Ow-Hw
	+ 48 5 69 68 # Ow-Hw
	+ 49 5 70 69 # Ow-Hw
	+ 50 5 72 71 # Ow-Hw
	+ 51 5 73 72 # Ow-Hw
	+ 52 5 75 74 # Ow-Hw
	+ 53 5 76 75 # Ow-Hw
	+ 54 5 78 77 # Ow-Hw
	+ 55 5 79 78 # Ow-Hw
	+ 56 5 81 80 # Ow-Hw
	+ 57 5 82 81 # Ow-Hw
	+ 58 5 84 83 # Ow-Hw
	+ 59 5 85 84 # Ow-Hw
	+ 60 5 87 86 # Ow-Hw
	+ 61 5 88 87 # Ow-Hw
	+ 62 5 90 89 # Ow-Hw
	+ 63 5 91 90 # Ow-Hw
	+ 64 5 93 92 # Ow-Hw
	+ 65 5 94 93 # Ow-Hw
	+ 66 5 96 95 # Ow-Hw
	+ 67 5 97 96 # Ow-Hw
	+ 68 5 99 98 # Ow-Hw
	+ 69 5 100 99 # Ow-Hw
	+ 70 5 102 101 # Ow-Hw
	+ 71 5 103 102 # Ow-Hw
	+ 72 5 105 104 # Ow-Hw
	+ 73 5 106 105 # Ow-Hw
	+ 74 5 108 107 # Ow-Hw
	+ 75 5 109 108 # Ow-Hw
	+ 76 5 111 110 # Ow-Hw
	+ 77 5 112 111 # Ow-Hw
	+ 78 5 114 113 # Ow-Hw
	+ 79 5 115 114 # Ow-Hw
	+ 80 5 117 116 # Ow-Hw
	+ 81 5 118 117 # Ow-Hw
	+ 82 5 120 119 # Ow-Hw
	+ 83 5 121 120 # Ow-Hw
	+ 84 5 123 122 # Ow-Hw
	+ 85 5 124 123 # Ow-Hw
	+ 86 5 126 125 # Ow-Hw
	+ 87 5 127 126 # Ow-Hw
	+ 88 5 129 128 # Ow-Hw
	+ 89 5 130 129 # Ow-Hw
	+ 90 5 132 131 # Ow-Hw
	+ 91 5 133 132 # Ow-Hw
	+ 92 5 135 134 # Ow-Hw
	+ 93 5 136 135 # Ow-Hw
	+ 94 5 138 137 # Ow-Hw
	+ 95 5 139 138 # Ow-Hw
	+ 96 5 141 140 # Ow-Hw
	+ 97 5 142 141 # Ow-Hw
	+ 98 5 144 143 # Ow-Hw
	+ 99 5 145 144 # Ow-Hw
	+ 100 5 147 146 # Ow-Hw
	+ 101 5 148 147 # Ow-Hw
	+ 102 5 150 149 # Ow-Hw
	+ 103 5 151 150 # Ow-Hw
	+ 104 5 153 152 # Ow-Hw
	+ 105 5 154 153 # Ow-Hw
	+ 106 5 156 155 # Ow-Hw
	+ 107 5 157 156 # Ow-Hw
	+ 108 5 159 158 # Ow-Hw
	+ 109 5 160 159 # Ow-Hw
	+ 110 5 162 161 # Ow-Hw
	+ 111 5 163 162 # Ow-Hw
	+ 112 5 165 164 # Ow-Hw
	+ 113 5 166 165 # Ow-Hw
	+ 114 5 168 167 # Ow-Hw
	+ 115 5 169 168 # Ow-Hw
	+ 116 5 171 170 # Ow-Hw
	+ 117 5 172 171 # Ow-Hw
	+ 118 5 174 173 # Ow-Hw
	+ 119 5 175 174 # Ow-Hw
	+ 120 5 177 176 # Ow-Hw
	+ 121 5 178 177 # Ow-Hw
	+ 122 5 180 179 # Ow-Hw
	+ 123 5 181 180 # Ow-Hw
	+ 124 5 183 182 # Ow-Hw
	+ 125 5 184 183 # Ow-Hw
	+ 126 5 186 185 # Ow-Hw
	+ 127 5 187 186 # Ow-Hw
	+ 128 5 189 188 # Ow-Hw
	+ 129 5 190 189 # Ow-Hw
	+ 130 5 192 191 # Ow-Hw
	+ 131 5 193 192 # Ow-Hw
	+ 132 5 195 194 # Ow-Hw
	+ 133 5 196 195 # Ow-Hw
	+ 134 5 198 197 # Ow-Hw
	+ 135 5 199 198 # Ow-Hw
	+ 136 5 201 200 # Ow-Hw
	+ 137 5 202 201 # Ow-Hw
	+ 138 5 204 203 # Ow-Hw
	+ 139 5 205 204 # Ow-Hw
	+ 140 5 207 206 # Ow-Hw
	+ 141 5 208 207 # Ow-Hw
	+ 142 5 210 209 # Ow-Hw
	+ 143 5 211 210 # Ow-Hw
	+ 144 5 213 212 # Ow-Hw
	+ 145 5 214 213 # Ow-Hw
	+ 146 5 216 215 # Ow-Hw
	+ 147 5 217 216 # Ow-Hw
	+ 148 5 219 218 # Ow-Hw
	+ 149 5 220 219 # Ow-Hw
	+ 150 5 222 221 # Ow-Hw
	+ 151 5 223 222 # Ow-Hw
	+ 152 5 225 224 # Ow-Hw
	+ 153 5 226 225 # Ow-Hw
	+ 154 5 228 227 # Ow-Hw
	+ 155 5 229 228 # Ow-Hw
	+ 156 5 231 230 # Ow-Hw
	+ 157 5 232 231 # Ow-Hw
	+ 158 5 234 233 # Ow-Hw
	+ 159 5 235 234 # Ow-Hw
	+ 160 5 237 236 # Ow-Hw
	+ 161 5 238 237 # Ow-Hw
	+ 162 5 240 239 # Ow-Hw
	+ 163 5 241 240 # Ow-Hw
	+ 164 5 243 242 # Ow-Hw
	+ 165 5 244 243 # Ow-Hw
	+ 166 5 246 245 # Ow-Hw
	+ 167 5 247 246 # Ow-Hw
	+ 168 5 249 248 # Ow-Hw
	+ 169 5 250 249 # Ow-Hw
	+ 170 5 252 251 # Ow-Hw
	+ 171 5 253 252 # Ow-Hw
	+ 172 5 255 254 # Ow-Hw
	+ 173 5 256 255 # Ow-Hw
	+ 174 5 258 257 # Ow-Hw
	+ 175 5 259 258 # Ow-Hw
	+ 176 5 261 260 # Ow-Hw
	+ 177 5 262 261 # Ow-Hw
	+ 178 5 264 263 # Ow-Hw
	+ 179 5 265 264 # Ow-Hw
	+ 180 5 267 266 # Ow-Hw
	+ 181 5 268 267 # Ow-Hw
	+ 182 5 270 269 # Ow-Hw
	+ 183 5 271 270 # Ow-Hw
	+ 184 5 273 272 # Ow-Hw
	+ 185 5 274 273 # Ow-Hw
	+ 186 5 276 275 # Ow-Hw
	+ 187 5 277 276 # Ow-Hw
	+ 188 5 279 278 # Ow-Hw
	+ 189 5 280 279 # Ow-Hw
	+ 190 5 282 281 # Ow-Hw
	+ 191 5 283 282 # Ow-Hw
	+ 192 5 285 284 # Ow-Hw
	+ 193 5 286 285 # Ow-Hw
	+ 194 5 288 287 # Ow-Hw
	+ 195 5 289 288 # Ow-Hw
	+ 196 5 291 290 # Ow-Hw
	+ 197 5 292 291 # Ow-Hw
	+ 198 5 294 293 # Ow-Hw
	+ 199 5 295 294 # Ow-Hw
	+ 200 5 297 296 # Ow-Hw
	+ 201 5 298 297 # Ow-Hw
	+ 202 5 300 299 # Ow-Hw
	+ 203 5 301 300 # Ow-Hw
	+ 204 5 303 302 # Ow-Hw
	+ 205 5 304 303 # Ow-Hw
	+ 206 5 306 305 # Ow-Hw
	+ 207 5 307 306 # Ow-Hw
	+ 208 5 309 308 # Ow-Hw
	+ 209 5 310 309 # Ow-Hw
	+ 210 5 312 311 # Ow-Hw
	+ 211 5 313 312 # Ow-Hw
	+ 212 5 315 314 # Ow-Hw
	+ 213 5 316 315 # Ow-Hw
	+ 214 5 318 317 # Ow-Hw
	+ 215 5 319 318 # Ow-Hw
	+ 216 5 321 320 # Ow-Hw
	+ 217 5 322 321 # Ow-Hw
	+ 218 5 324 323 # Ow-Hw
	+ 219 5 325 324 # Ow-Hw
	+ 220 5 327 326 # Ow-Hw
	+ 221 5 328 327 # Ow-Hw
	+ 222 5 330 329 # Ow-Hw
	+ 223 5 331 330 # Ow-Hw
	+ 224 5 333 332 # Ow-Hw
	+ 225 5 334 333 # Ow-Hw
	+ 226 5 336 335 # Ow-Hw
	+ 227 5 337 336 # Ow-Hw
	+ 228 5 339 338 # Ow-Hw
	+ 229 5 340 339 # Ow-Hw
	+ 230 5 342 341 # Ow-Hw
	+ 231 5 343 342 # Ow-Hw
	+ 232 5 345 344 # Ow-Hw
	+ 233 5 346 345 # Ow-Hw
	+ 234 5 348 347 # Ow-Hw
	+ 235 5 349 348 # Ow-Hw
	+ 236 5 351 350 # Ow-Hw
	+ 237 5 352 351 # Ow-Hw
	+ 238 5 354 353 # Ow-Hw
	+ 239 5 355 354 # Ow-Hw
	+ 240 5 357 356 # Ow-Hw
	+ 241 5 358 357 # Ow-Hw
	+ 242 5 360 359 # Ow-Hw
	+ 243 5 361 360 # Ow-Hw
	+ 244 5 363 362 # Ow-Hw
	+ 245 5 364 363 # Ow-Hw
	+ 246 5 366 365 # Ow-Hw
	+ 247 5 367 366 # Ow-Hw
	+ 248 5 369 368 # Ow-Hw
	+ 249 5 370 369 # Ow-Hw
	+ 250 5 372 371 # Ow-Hw
	+ 251 5 373 372 # Ow-Hw
	+ 252 5 375 374 # Ow-Hw
	+ 253 5 376 375 # Ow-Hw
	+ 254 5 378 377 # Ow-Hw
	+ 255 5 379 378 # Ow-Hw
	+ 256 5 381 380 # Ow-Hw
	+ 257 5 382 381 # Ow-Hw
	+ 258 5 384 383 # Ow-Hw
	+ 259 5 385 384 # Ow-Hw
	+ 260 5 387 386 # Ow-Hw
	+ 261 5 388 387 # Ow-Hw
	+ 262 5 390 389 # Ow-Hw
	+ 263 5 391 390 # Ow-Hw
	+ 264 5 393 392 # Ow-Hw
	+ 265 5 394 393 # Ow-Hw
	+ 266 5 396 395 # Ow-Hw
	+ 267 5 397 396 # Ow-Hw
	+ 268 5 399 398 # Ow-Hw
	+ 269 5 400 399 # Ow-Hw
	+ 270 5 402 401 # Ow-Hw
	+ 271 5 403 402 # Ow-Hw
	+ 272 5 405 404 # Ow-Hw
	+ 273 5 406 405 # Ow-Hw
	+ 274 5 408 407 # Ow-Hw
	+ 275 5 409 408 # Ow-Hw
	+ 276 5 411 410 # Ow-Hw
	+ 277 5 412 411 # Ow-Hw
	+ 278 5 414 413 # Ow-Hw
	+ 279 5 415 414 # Ow-Hw
	+ 280 5 417 416 # Ow-Hw
	+ 281 5 418 417 # Ow-Hw
	+ 282 5 420 419 # Ow-Hw
	+ 283 5 421 420 # Ow-Hw
	+ 284 5 423 422 # Ow-Hw
	+ 285 5 424 423 # Ow-Hw
	+ 286 5 426 425 # Ow-Hw
	+ 287 5 427 426 # Ow-Hw
	+ 288 5 429 428 # Ow-Hw
	+ 289 5 430 429 # Ow-Hw
	+ 290 5 432 431 # Ow-Hw
	+ 291 5 433 432 # Ow-Hw
	+ 292 5 435 434 # Ow-Hw
	+ 293 5 436 435 # Ow-Hw
	+ 294 5 438 437 # Ow-Hw
	+ 295 5 439 438 # Ow-Hw
	+ 296 5 441 440 # Ow-Hw
	+ 297 5 442 441 # Ow-Hw
	+ 298 5 444 443 # Ow-Hw
	+ 299 5 445 444 # Ow-Hw
	+ 300 5 447 446 # Ow-Hw
	+ 301 5 448 447 # Ow-Hw
	+ 302 5 450 449 # Ow-Hw
	+ 303 5 451 450 # Ow-Hw
	+ 304 5 453 452 # Ow-Hw
	+ 305 5 454 453 # Ow-Hw
	+ 306 5 456 455 # Ow-Hw
	+ 307 5 457 456 # Ow-Hw
	+ 308 5 459 458 # Ow-Hw
	+ 309 5 460 459 # Ow-Hw
	+ 310 5 462 461 # Ow-Hw
	+ 311 5 463 462 # Ow-Hw
	+ 312 5 465 464 # Ow-Hw
	+ 313 5 466 465 # Ow-Hw
	+ 314 5 468 467 # Ow-Hw
	+ 315 5 469 468 # Ow-Hw
	+ 316 5 471 470 # Ow-Hw
	+ 317 5 472 471 # Ow-Hw
	+ 318 5 474 473 # Ow-Hw
	+ 319 5 475 474 # Ow-Hw
	+ 320 5 477 476 # Ow-Hw
	+ 321 5 478 477 # Ow-Hw
	+ 322 5 480 479 # Ow-Hw
	+ 323 5 481 480 # Ow-Hw
	+ 324 5 483 482 # Ow-Hw
	+ 325 5 484 483 # Ow-Hw
	+ 326 5 486 485 # Ow-Hw
	+ 327 5 487 486 # Ow-Hw
	+ 328 5 489 488 # Ow-Hw
	+ 329 5 490 489 # Ow-Hw
	+ 330 5 492 491 # Ow-Hw
	+ 331 5 493 492 # Ow-Hw
	+ 332 5 495 494 # Ow-Hw
	+ 333 5 496 495 # Ow-Hw
	+ 334 5 498 497 # Ow-Hw
	+ 335 5 499 498 # Ow-Hw
	+ 336 5 501 500 # Ow-Hw
	+ 337 5 502 501 # Ow-Hw
	+ 338 5 504 503 # Ow-Hw
	+ 339 5 505 504 # Ow-Hw
	+ 340 5 507 506 # Ow-Hw
	+ 341 5 508 507 # Ow-Hw
	+ 342 5 510 509 # Ow-Hw
	+ 343 5 511 510 # Ow-Hw
	+ 344 5 513 512 # Ow-Hw
	+ 345 5 514 513 # Ow-Hw
	+ 346 5 516 515 # Ow-Hw
	+ 347 5 517 516 # Ow-Hw
	+ 348 5 519 518 # Ow-Hw
	+ 349 5 520 519 # Ow-Hw
	+ 350 5 522 521 # Ow-Hw
	+ 351 5 523 522 # Ow-Hw
	+ 352 5 525 524 # Ow-Hw
	+ 353 5 526 525 # Ow-Hw
	+ 354 5 528 527 # Ow-Hw
	+ 355 5 529 528 # Ow-Hw
	+ 356 5 531 530 # Ow-Hw
	+ 357 5 532 531 # Ow-Hw
	+ 358 5 534 533 # Ow-Hw
	+ 359 5 535 534 # Ow-Hw
	+ 360 5 537 536 # Ow-Hw
	+ 361 5 538 537 # Ow-Hw
	+ 362 5 540 539 # Ow-Hw
	+ 363 5 541 540 # Ow-Hw
	+ 364 5 543 542 # Ow-Hw
	+ 365 5 544 543 # Ow-Hw
	+ 366 5 546 545 # Ow-Hw
	+ 367 5 547 546 # Ow-Hw
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	+
	+Angles
	+
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	+ 2 1 2 1 7 # HC-CT-CT
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	+ 4 2 2 1 9 # CT-CT-OH
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	+ 14 3 3 2 4 # HC-CT-HC
	+ 15 3 3 2 5 # HC-CT-HC
	+ 16 3 4 2 5 # HC-CT-HC
	+ 17 5 1 9 10 # CT-OH-HO
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	+ 164 6 449 450 451 # Hw-Ow-Hw
	+ 165 6 452 453 454 # Hw-Ow-Hw
	+ 166 6 455 456 457 # Hw-Ow-Hw
	+ 167 6 458 459 460 # Hw-Ow-Hw
	+ 168 6 461 462 463 # Hw-Ow-Hw
	+ 169 6 464 465 466 # Hw-Ow-Hw
	+ 170 6 467 468 469 # Hw-Ow-Hw
	+ 171 6 470 471 472 # Hw-Ow-Hw
	+ 172 6 473 474 475 # Hw-Ow-Hw
	+ 173 6 476 477 478 # Hw-Ow-Hw
	+ 174 6 479 480 481 # Hw-Ow-Hw
	+ 175 6 482 483 484 # Hw-Ow-Hw
	+ 176 6 485 486 487 # Hw-Ow-Hw
	+ 177 6 488 489 490 # Hw-Ow-Hw
	+ 178 6 491 492 493 # Hw-Ow-Hw
	+ 179 6 494 495 496 # Hw-Ow-Hw
	+ 180 6 497 498 499 # Hw-Ow-Hw
	+ 181 6 500 501 502 # Hw-Ow-Hw
	+ 182 6 503 504 505 # Hw-Ow-Hw
	+ 183 6 506 507 508 # Hw-Ow-Hw
	+ 184 6 509 510 511 # Hw-Ow-Hw
	+ 185 6 512 513 514 # Hw-Ow-Hw
	+ 186 6 515 516 517 # Hw-Ow-Hw
	+ 187 6 518 519 520 # Hw-Ow-Hw
	+ 188 6 521 522 523 # Hw-Ow-Hw
	+ 189 6 524 525 526 # Hw-Ow-Hw
	+ 190 6 527 528 529 # Hw-Ow-Hw
	+ 191 6 530 531 532 # Hw-Ow-Hw
	+ 192 6 533 534 535 # Hw-Ow-Hw
	+ 193 6 536 537 538 # Hw-Ow-Hw
	+ 194 6 539 540 541 # Hw-Ow-Hw
	+ 195 6 542 543 544 # Hw-Ow-Hw
	+ 196 6 545 546 547 # Hw-Ow-Hw
	+ 197 6 548 549 550 # Hw-Ow-Hw
	+ 198 6 551 552 553 # Hw-Ow-Hw
	+ 199 6 554 555 556 # Hw-Ow-Hw
	+ 200 6 557 558 559 # Hw-Ow-Hw
	+ 201 6 560 561 562 # Hw-Ow-Hw
	+ 202 6 563 564 565 # Hw-Ow-Hw
	+ 203 6 566 567 568 # Hw-Ow-Hw
	+ 204 6 569 570 571 # Hw-Ow-Hw
	+ 205 6 572 573 574 # Hw-Ow-Hw
	+ 206 6 575 576 577 # Hw-Ow-Hw
	+ 207 6 578 579 580 # Hw-Ow-Hw
	+ 208 6 581 582 583 # Hw-Ow-Hw
	+ 209 6 584 585 586 # Hw-Ow-Hw
	+ 210 6 587 588 589 # Hw-Ow-Hw
	+ 211 6 590 591 592 # Hw-Ow-Hw
	+ 212 6 593 594 595 # Hw-Ow-Hw
	+ 213 6 596 597 598 # Hw-Ow-Hw
	+ 214 6 599 600 601 # Hw-Ow-Hw
	+ 215 6 602 603 604 # Hw-Ow-Hw
	+ 216 6 605 606 607 # Hw-Ow-Hw
	+ 217 6 608 609 610 # Hw-Ow-Hw
	+ 218 6 611 612 613 # Hw-Ow-Hw
	+ 219 6 614 615 616 # Hw-Ow-Hw
	+ 220 6 617 618 619 # Hw-Ow-Hw
	+ 221 6 620 621 622 # Hw-Ow-Hw
	+ 222 6 623 624 625 # Hw-Ow-Hw
	+ 223 6 626 627 628 # Hw-Ow-Hw
	+ 224 6 629 630 631 # Hw-Ow-Hw
	+ 225 6 632 633 634 # Hw-Ow-Hw
	+ 226 6 635 636 637 # Hw-Ow-Hw
	+ 227 6 638 639 640 # Hw-Ow-Hw
	+ 228 6 641 642 643 # Hw-Ow-Hw
	+ 229 6 644 645 646 # Hw-Ow-Hw
	+ 230 6 647 648 649 # Hw-Ow-Hw
	+ 231 6 650 651 652 # Hw-Ow-Hw
	+ 232 6 653 654 655 # Hw-Ow-Hw
	+ 233 6 656 657 658 # Hw-Ow-Hw
	+ 234 6 659 660 661 # Hw-Ow-Hw
	+ 235 6 662 663 664 # Hw-Ow-Hw
	+ 236 6 665 666 667 # Hw-Ow-Hw
	+ 237 6 668 669 670 # Hw-Ow-Hw
	+ 238 6 671 672 673 # Hw-Ow-Hw
	+ 239 6 674 675 676 # Hw-Ow-Hw
	+ 240 6 677 678 679 # Hw-Ow-Hw
	+ 241 6 680 681 682 # Hw-Ow-Hw
	+ 242 6 683 684 685 # Hw-Ow-Hw
	+ 243 6 686 687 688 # Hw-Ow-Hw
	+ 244 6 689 690 691 # Hw-Ow-Hw
	+ 245 6 692 693 694 # Hw-Ow-Hw
	+ 246 6 695 696 697 # Hw-Ow-Hw
	+ 247 6 698 699 700 # Hw-Ow-Hw
	+ 248 6 701 702 703 # Hw-Ow-Hw
	+ 249 6 704 705 706 # Hw-Ow-Hw
	+ 250 6 707 708 709 # Hw-Ow-Hw
	+ 251 6 710 711 712 # Hw-Ow-Hw
	+ 252 6 713 714 715 # Hw-Ow-Hw
	+ 253 6 716 717 718 # Hw-Ow-Hw
	+ 254 6 719 720 721 # Hw-Ow-Hw
	+ 255 6 722 723 724 # Hw-Ow-Hw
	+ 256 6 725 726 727 # Hw-Ow-Hw
	+ 257 6 728 729 730 # Hw-Ow-Hw
	+ 258 6 731 732 733 # Hw-Ow-Hw
	+ 259 6 734 735 736 # Hw-Ow-Hw
	+ 260 6 737 738 739 # Hw-Ow-Hw
	+ 261 6 740 741 742 # Hw-Ow-Hw
	+ 262 6 743 744 745 # Hw-Ow-Hw
	+ 263 6 746 747 748 # Hw-Ow-Hw
	+ 264 6 749 750 751 # Hw-Ow-Hw
	+ 265 6 752 753 754 # Hw-Ow-Hw
	+ 266 6 755 756 757 # Hw-Ow-Hw
	+ 267 6 758 759 760 # Hw-Ow-Hw
	+ 268 6 761 762 763 # Hw-Ow-Hw
	+ 269 6 764 765 766 # Hw-Ow-Hw
	+ 270 6 767 768 769 # Hw-Ow-Hw
	+ 271 6 770 771 772 # Hw-Ow-Hw
	+ 272 6 773 774 775 # Hw-Ow-Hw
	+ 273 6 776 777 778 # Hw-Ow-Hw
	+ 274 6 779 780 781 # Hw-Ow-Hw
	+ 275 6 782 783 784 # Hw-Ow-Hw
	+ 276 6 785 786 787 # Hw-Ow-Hw
	+ 277 6 788 789 790 # Hw-Ow-Hw
	+ 278 6 791 792 793 # Hw-Ow-Hw
	+ 279 6 794 795 796 # Hw-Ow-Hw
	+ 280 6 797 798 799 # Hw-Ow-Hw
	+ 281 6 800 801 802 # Hw-Ow-Hw
	+ 282 6 803 804 805 # Hw-Ow-Hw
	+ 283 6 806 807 808 # Hw-Ow-Hw
	+ 284 6 809 810 811 # Hw-Ow-Hw
	+ 285 6 812 813 814 # Hw-Ow-Hw
	+ 286 6 815 816 817 # Hw-Ow-Hw
	+ 287 6 818 819 820 # Hw-Ow-Hw
	+ 288 6 821 822 823 # Hw-Ow-Hw
	+ 289 6 824 825 826 # Hw-Ow-Hw
	+ 290 6 827 828 829 # Hw-Ow-Hw
	+ 291 6 830 831 832 # Hw-Ow-Hw
	+ 292 6 833 834 835 # Hw-Ow-Hw
	+ 293 6 836 837 838 # Hw-Ow-Hw
	+ 294 6 839 840 841 # Hw-Ow-Hw
	+ 295 6 842 843 844 # Hw-Ow-Hw
	+ 296 6 845 846 847 # Hw-Ow-Hw
	+ 297 6 848 849 850 # Hw-Ow-Hw
	+ 298 6 851 852 853 # Hw-Ow-Hw
	+ 299 6 854 855 856 # Hw-Ow-Hw
	+ 300 6 857 858 859 # Hw-Ow-Hw
	+ 301 6 860 861 862 # Hw-Ow-Hw
	+ 302 6 863 864 865 # Hw-Ow-Hw
	+ 303 6 866 867 868 # Hw-Ow-Hw
	+ 304 6 869 870 871 # Hw-Ow-Hw
	+ 305 6 872 873 874 # Hw-Ow-Hw
	+ 306 6 875 876 877 # Hw-Ow-Hw
	+ 307 6 878 879 880 # Hw-Ow-Hw
	+ 308 6 881 882 883 # Hw-Ow-Hw
	+ 309 6 884 885 886 # Hw-Ow-Hw
	+ 310 6 887 888 889 # Hw-Ow-Hw
	+ 311 6 890 891 892 # Hw-Ow-Hw
	+ 312 6 893 894 895 # Hw-Ow-Hw
	+ 313 6 896 897 898 # Hw-Ow-Hw
	+ 314 6 899 900 901 # Hw-Ow-Hw
	+ 315 6 902 903 904 # Hw-Ow-Hw
	+ 316 6 905 906 907 # Hw-Ow-Hw
	+ 317 6 908 909 910 # Hw-Ow-Hw
	+ 318 6 911 912 913 # Hw-Ow-Hw
	+ 319 6 914 915 916 # Hw-Ow-Hw
	+ 320 6 917 918 919 # Hw-Ow-Hw
	+ 321 6 920 921 922 # Hw-Ow-Hw
	+ 322 6 923 924 925 # Hw-Ow-Hw
	+ 323 6 926 927 928 # Hw-Ow-Hw
	+ 324 6 929 930 931 # Hw-Ow-Hw
	+ 325 6 932 933 934 # Hw-Ow-Hw
	+ 326 6 935 936 937 # Hw-Ow-Hw
	+ 327 6 938 939 940 # Hw-Ow-Hw
	+ 328 6 941 942 943 # Hw-Ow-Hw
	+ 329 6 944 945 946 # Hw-Ow-Hw
	+ 330 6 947 948 949 # Hw-Ow-Hw
	+ 331 6 950 951 952 # Hw-Ow-Hw
	+ 332 6 953 954 955 # Hw-Ow-Hw
	+ 333 6 956 957 958 # Hw-Ow-Hw
	+ 334 6 959 960 961 # Hw-Ow-Hw
	+ 335 6 962 963 964 # Hw-Ow-Hw
	+ 336 6 965 966 967 # Hw-Ow-Hw
	+ 337 6 968 969 970 # Hw-Ow-Hw
	+ 338 6 971 972 973 # Hw-Ow-Hw
	+ 339 6 974 975 976 # Hw-Ow-Hw
	+ 340 6 977 978 979 # Hw-Ow-Hw
	+ 341 6 980 981 982 # Hw-Ow-Hw
	+ 342 6 983 984 985 # Hw-Ow-Hw
	+ 343 6 986 987 988 # Hw-Ow-Hw
	+ 344 6 989 990 991 # Hw-Ow-Hw
	+ 345 6 992 993 994 # Hw-Ow-Hw
	+ 346 6 995 996 997 # Hw-Ow-Hw
	+ 347 6 998 999 1000 # Hw-Ow-Hw
	+ 348 6 1001 1002 1003 # Hw-Ow-Hw
	+ 349 6 1004 1005 1006 # Hw-Ow-Hw
	+ 350 6 1007 1008 1009 # Hw-Ow-Hw
	+ 351 6 1010 1011 1012 # Hw-Ow-Hw
	+ 352 6 1013 1014 1015 # Hw-Ow-Hw
	+ 353 6 1016 1017 1018 # Hw-Ow-Hw
	+ 354 6 1019 1020 1021 # Hw-Ow-Hw
	+ 355 6 1022 1023 1024 # Hw-Ow-Hw
	+ 356 6 1025 1026 1027 # Hw-Ow-Hw
	+ 357 6 1028 1029 1030 # Hw-Ow-Hw
	+ 358 6 1031 1032 1033 # Hw-Ow-Hw
	+ 359 6 1034 1035 1036 # Hw-Ow-Hw
	+ 360 6 1037 1038 1039 # Hw-Ow-Hw
	+ 361 6 1040 1041 1042 # Hw-Ow-Hw
	+ 362 6 1043 1044 1045 # Hw-Ow-Hw
	+ 363 6 1046 1047 1048 # Hw-Ow-Hw
	+ 364 6 1049 1050 1051 # Hw-Ow-Hw
	+ 365 6 1052 1053 1054 # Hw-Ow-Hw
	+ 366 6 1055 1056 1057 # Hw-Ow-Hw
	+ 367 6 1058 1059 1060 # Hw-Ow-Hw
	+ 368 6 1061 1062 1063 # Hw-Ow-Hw
	+ 369 6 1064 1065 1066 # Hw-Ow-Hw
	+ 370 6 1067 1068 1069 # Hw-Ow-Hw
	+ 371 6 1070 1071 1072 # Hw-Ow-Hw
	+ 372 6 1073 1074 1075 # Hw-Ow-Hw
	+ 373 6 1076 1077 1078 # Hw-Ow-Hw
	+ 374 6 1079 1080 1081 # Hw-Ow-Hw
	+ 375 6 1082 1083 1084 # Hw-Ow-Hw
	+ 376 6 1085 1086 1087 # Hw-Ow-Hw
	+ 377 6 1088 1089 1090 # Hw-Ow-Hw
	+
	+Dihedrals
	+
	+ 1 1 3 2 1 6 # HC-CT-CT-HC
	+ 2 1 3 2 1 7 # HC-CT-CT-HC
	+ 3 1 3 2 1 8 # HC-CT-CT-HC
	+ 4 2 3 2 1 9 # HC-CT-CT-OH
	+ 5 1 4 2 1 6 # HC-CT-CT-HC
	+ 6 1 4 2 1 7 # HC-CT-CT-HC
	+ 7 1 4 2 1 8 # HC-CT-CT-HC
	+ 8 2 4 2 1 9 # HC-CT-CT-OH
	+ 9 1 5 2 1 6 # HC-CT-CT-HC
	+ 10 1 5 2 1 7 # HC-CT-CT-HC
	+ 11 1 5 2 1 8 # HC-CT-CT-HC
	+ 12 2 5 2 1 9 # HC-CT-CT-OH
	+ 13 3 10 9 1 2 # CT-CT-OH-HO
	+ 14 4 10 9 1 6 # HC-CT-OH-HO
	+ 15 4 10 9 1 7 # HC-CT-OH-HO
	+ 16 4 10 9 1 8 # HC-CT-OH-HO
	+
	diff --git a/examples/USER/fep/CC-CO/fep01/fep01.lmp b/examples/USER/fep/CC-CO/fep01/fep01.lmp
	index b6b366434..783b0f27c 100644
	--- a/examples/USER/fep/CC-CO/fep01/fep01.lmp
	+++ b/examples/USER/fep/CC-CO/fep01/fep01.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.204052 0.716278
	-250000 0.170933 0.757733
	-375000 0.131428 0.810827
	-500000 0.104001 0.849005
	-625000 0.0742666 0.895019
	-750000 0.0368268 0.956361
	-875000 0.00854967 1.00673
	-1000000 -0.0285584 1.07433
	-1125000 -0.0566901 1.13072
	-1250000 -0.100832 1.23058
	-1375000 -0.144906 1.3401
	-1500000 -0.187874 1.44338
	-1625000 -0.242872 1.59879
	-1750000 -0.2946 1.75277
	-1875000 -0.365817 2.01194
	-2000000 -0.440188 2.35835
	-2125000 -0.642098 3.47641
	-2250000 -0.88601 5.57546
	-2375000 -1.10314 8.00578
	-2500000 -1.371 12.5211
	+125000 0.205889 0.714253
	+250000 0.164934 0.765732
	+375000 0.131935 0.809532
	+500000 0.09771 0.859006
	+625000 0.0688602 0.903005
	+750000 0.0356141 0.958919
	+875000 -0.00180317 1.02349
	+1000000 -0.0317681 1.08115
	+1125000 -0.0686221 1.15601
	+1250000 -0.117495 1.2677
	+1375000 -0.140627 1.31823
	+1500000 -0.179791 1.41782
	+1625000 -0.233651 1.57071
	+1750000 -0.284345 1.71981
	+1875000 -0.367527 2.01219
	+2000000 -0.480496 2.54915
	+2125000 -0.644218 3.47978
	+2250000 -0.898797 5.57997
	+2375000 -1.1516 8.56702
	+2500000 -1.36364 12.2295
	diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01
	similarity index 98%
	copy from examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	copy to examples/USER/fep/CC-CO/fep01/in.fep01
	index d34ecaa03..c6276f390 100644
	--- a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	+++ b/examples/USER/fep/CC-CO/fep01/in.fep01
	@@ -1,142 +1,143 @@
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.0.lmp
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # C-CO C-CO
	pair_coeff 1 2 none # C-CO C-D
	pair_coeff 1 3 none # C-CO H-D
	pair_coeff 1 4 none # C-CO H-H1
	pair_coeff 1 5 none # C-CO OHD-
	pair_coeff 1 6 none # C-CO HOD-
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	pair_coeff 2 2 none # C-D C-D
	pair_coeff 2 3 none # C-D H-D
	pair_coeff 2 4 none # C-D H-H1
	pair_coeff 2 5 none # C-D OHD-
	pair_coeff 2 6 none # C-D HOD-
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	pair_coeff 3 3 none # H-D H-D
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	pair_coeff 3 5 none # H-D OHD-
	pair_coeff 3 6 none # H-D HOD-
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	pair_coeff 4 4 none # H-H1 H-H1
	pair_coeff 4 5 none # H-H1 OHD-
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	pair_coeff 5 5 none # OHD- OHD-
	pair_coeff 5 6 none # OHD- HOD-
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	pair_coeff 6 6 none # HOD- HOD-
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	-variable nsteps equal 2500000
	+variable nsteps equal 25000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	# velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500

	-run 250000
	+run 10000
	reset_timestep 0
	+write_restart init.restart


	variable lambda equal ramp(0.0,1.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	fix fADAPT all adapt/fep 125000 &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	atom charge 1 v_q1 &
	atom charge 2 v_q2 &
	atom charge 3 v_q3 &
	atom charge 4 v_q4 &
	atom charge 5 v_q5 &
	atom charge 6 v_q6 &
	after yes

	variable dlambda equal 0.05
	variable minusdl equal -0.05
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	atom charge 1 v_dq1 &
	atom charge 2 v_dq2 &
	atom charge 3 v_dq3 &
	atom charge 4 v_dq4 &
	atom charge 5 v_dq5 &
	atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}

	write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	index d34ecaa03..727140f53 100644
	--- a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	+++ b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
	@@ -1,142 +1,142 @@
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.0.lmp
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # C-CO C-CO
	pair_coeff 1 2 none # C-CO C-D
	pair_coeff 1 3 none # C-CO H-D
	pair_coeff 1 4 none # C-CO H-H1
	pair_coeff 1 5 none # C-CO OHD-
	pair_coeff 1 6 none # C-CO HOD-
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	pair_coeff 2 2 none # C-D C-D
	pair_coeff 2 3 none # C-D H-D
	pair_coeff 2 4 none # C-D H-H1
	pair_coeff 2 5 none # C-D OHD-
	pair_coeff 2 6 none # C-D HOD-
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	pair_coeff 3 3 none # H-D H-D
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	pair_coeff 3 5 none # H-D OHD-
	pair_coeff 3 6 none # H-D HOD-
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	pair_coeff 4 4 none # H-H1 H-H1
	pair_coeff 4 5 none # H-H1 OHD-
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	pair_coeff 5 5 none # OHD- OHD-
	pair_coeff 5 6 none # OHD- HOD-
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	pair_coeff 6 6 none # HOD- HOD-
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500

	run 250000
	reset_timestep 0


	variable lambda equal ramp(0.0,1.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	fix fADAPT all adapt/fep 125000 &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	atom charge 1 v_q1 &
	atom charge 2 v_q2 &
	atom charge 3 v_q3 &
	atom charge 4 v_q4 &
	atom charge 5 v_q5 &
	atom charge 6 v_q6 &
	after yes

	variable dlambda equal 0.05
	variable minusdl equal -0.05
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	atom charge 1 v_dq1 &
	atom charge 2 v_dq2 &
	atom charge 3 v_dq3 &
	atom charge 4 v_dq4 &
	atom charge 5 v_dq5 &
	atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}

	write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep01/log.lammps b/examples/USER/fep/CC-CO/fep01/log.lammps
	index 14035de3a..95a66a015 100644
	--- a/examples/USER/fep/CC-CO/fep01/log.lammps
	+++ b/examples/USER/fep/CC-CO/fep01/log.lammps
	@@ -1,6319 +1,6321 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.0.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	1 = max bonds/atom
	+ scanning angles ...
	10 = max angles/atom
	+ scanning dihedrals ...
	12 = max dihedrals/atom
	- orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	- 1090 atoms
	+ reading bonds ...
	729 bonds
	+ reading angles ...
	377 angles
	+ reading dihedrals ...
	16 dihedrals
	5 = max # of 1-2 neighbors
	4 = max # of 1-3 neighbors
	8 = max # of 1-4 neighbors
	9 = max # of special neighbors
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # C-CO C-CO
	pair_coeff 1 2 none # C-CO C-D
	pair_coeff 1 3 none # C-CO H-D
	pair_coeff 1 4 none # C-CO H-H1
	pair_coeff 1 5 none # C-CO OHD-
	pair_coeff 1 6 none # C-CO HOD-
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # C-CO Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # C-CO Ow
	pair_coeff 2 2 none # C-D C-D
	pair_coeff 2 3 none # C-D H-D
	pair_coeff 2 4 none # C-D H-H1
	pair_coeff 2 5 none # C-D OHD-
	pair_coeff 2 6 none # C-D HOD-
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # C-D Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 1.0 # C-D Ow
	pair_coeff 3 3 none # H-D H-D
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 1.0 # H-D H-H1
	pair_coeff 3 5 none # H-D OHD-
	pair_coeff 3 6 none # H-D HOD-
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H-D Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 1.0 # H-D Ow
	pair_coeff 4 4 none # H-H1 H-H1
	pair_coeff 4 5 none # H-H1 OHD-
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # H-H1 HOD-
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H-H1 Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H-H1 Ow
	pair_coeff 5 5 none # OHD- OHD-
	pair_coeff 5 6 none # OHD- HOD-
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # OHD- Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 0.0 # OHD- Ow
	pair_coeff 6 6 none # HOD- HOD-
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HOD- Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 0.0 # HOD- Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	1 = # of size 2 clusters
	0 = # of size 3 clusters
	2 = # of size 4 clusters
	360 = # of frozen angles

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 1 500

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270213
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0169033
	estimated relative force accuracy = 5.09037e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 1.09 4.99625e-06
	4 0.945001 0
	5 1 1.58341e-05
	6 109.47 0.0012593
	-Memory usage per processor = 9.53747 Mbytes
	+Memory usage per processor = 8.7571 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -236.7999 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 737.0308 KinEng = 973.8306 Temp = 449.5872
	PotEng = -236.7999 E_bond = 0.0000 E_angle = 0.3094
	E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.9285
	-E_coul = 19402.7702 E_long = -19446.9511 Press = 406.6448
	+E_coul = 19402.7702 E_long = -19446.9511 Press = 2835.8188
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.09002 1.88652e-07
	- 4 0.945017 1.11022e-16
	- 5 1.00002 7.5027e-06
	- 6 109.47 0.000605716
	----------------- Step 5000 ----- CPU = 13.3086 (sec) ----------------
	-TotEng = -3329.4020 KinEng = 668.8162 Temp = 308.7715
	-PotEng = -3998.2182 E_bond = 0.6560 E_angle = 0.6876
	-E_dihed = 0.1921 E_impro = 0.0000 E_vdwl = 762.8239
	-E_coul = 14887.4371 E_long = -19650.0149 Press = -266.3436
	-Volume = 11070.5412
	+ 2 1.09001 8.28191e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.40714e-06
	+ 6 109.47 0.000464832
	+---------------- Step 5000 ----- CPU = 15.5618 (sec) ----------------
	+TotEng = -3354.0459 KinEng = 683.6080 Temp = 315.6004
	+PotEng = -4037.6540 E_bond = 0.4799 E_angle = 0.9780
	+E_dihed = 1.8376 E_impro = 0.0000 E_vdwl = 766.7181
	+E_coul = 14841.7016 E_long = -19649.3692 Press = 9.7323
	+Volume = 10704.4524
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09 2.03614e-07
	- 4 0.944997 0
	- 5 0.999998 3.67878e-06
	- 6 109.47 0.000368998
	----------------- Step 10000 ----- CPU = 27.1245 (sec) ----------------
	-TotEng = -3338.0512 KinEng = 657.2942 Temp = 303.4522
	-PotEng = -3995.3454 E_bond = 1.1957 E_angle = 0.5646
	-E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 695.8693
	-E_coul = 14955.4315 E_long = -19649.5608 Press = -1133.7227
	-Volume = 10852.5093
	+ 2 1.09008 1.00811e-06
	+ 4 0.945072 0
	+ 5 1.00008 5.35231e-06
	+ 6 109.47 0.000475573
	+---------------- Step 10000 ----- CPU = 32.3979 (sec) ----------------
	+TotEng = -3362.8232 KinEng = 659.6212 Temp = 304.5265
	+PotEng = -4022.4444 E_bond = 0.3631 E_angle = 3.0795
	+E_dihed = 0.7941 E_impro = 0.0000 E_vdwl = 759.8344
	+E_coul = 14864.4785 E_long = -19650.9941 Press = -297.7004
	+Volume = 11001.9028
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09002 8.74147e-07
	- 4 0.945015 0
	- 5 1.00002 7.53763e-06
	- 6 109.47 0.000719878
	----------------- Step 15000 ----- CPU = 41.1512 (sec) ----------------
	-TotEng = -3355.0683 KinEng = 644.8247 Temp = 297.6954
	-PotEng = -3999.8930 E_bond = 0.0112 E_angle = 2.2050
	-E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 744.0030
	-E_coul = 14905.3339 E_long = -19651.5346 Press = -412.3518
	-Volume = 10967.7501
	+ 2 1.09005 2.02188e-07
	+ 4 0.945043 0
	+ 5 1.00005 3.72393e-06
	+ 6 109.47 0.000357467
	+---------------- Step 15000 ----- CPU = 49.5134 (sec) ----------------
	+TotEng = -3344.4972 KinEng = 644.0539 Temp = 297.3395
	+PotEng = -3988.5510 E_bond = 0.1152 E_angle = 5.4517
	+E_dihed = 0.1351 E_impro = 0.0000 E_vdwl = 752.1006
	+E_coul = 14903.2874 E_long = -19649.6410 Press = 104.9043
	+Volume = 10717.3651
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08991 1.14671e-06
	- 4 0.944924 5.55112e-16
	- 5 0.999921 5.53079e-06
	- 6 109.47 0.000464729
	----------------- Step 20000 ----- CPU = 54.6716 (sec) ----------------
	-TotEng = -3323.6005 KinEng = 667.1655 Temp = 308.0094
	-PotEng = -3990.7660 E_bond = 0.4638 E_angle = 3.0360
	-E_dihed = 1.1158 E_impro = 0.0000 E_vdwl = 753.4071
	-E_coul = 14901.5474 E_long = -19650.3362 Press = -152.1080
	-Volume = 10939.9242
	+ 2 1.09001 3.43197e-07
	+ 4 0.94501 0
	+ 5 1.00001 5.12419e-06
	+ 6 109.47 0.000411278
	+---------------- Step 20000 ----- CPU = 67.1059 (sec) ----------------
	+TotEng = -3309.9311 KinEng = 634.0117 Temp = 292.7034
	+PotEng = -3943.9428 E_bond = 0.6549 E_angle = 1.2339
	+E_dihed = 1.4649 E_impro = 0.0000 E_vdwl = 766.6046
	+E_coul = 14936.4086 E_long = -19650.3097 Press = 214.5901
	+Volume = 11091.3747
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.09002 3.46079e-07
	- 4 0.94502 0
	- 5 1.00002 3.92959e-06
	- 6 109.47 0.000357799
	----------------- Step 25000 ----- CPU = 68.8499 (sec) ----------------
	-TotEng = -3400.8492 KinEng = 653.1481 Temp = 301.5380
	-PotEng = -4053.9973 E_bond = 0.0765 E_angle = 1.1034
	-E_dihed = 2.1173 E_impro = 0.0000 E_vdwl = 754.7374
	-E_coul = 14839.6671 E_long = -19651.6990 Press = -686.0974
	-Volume = 10943.1181
	+ 2 1.09004 9.44767e-07
	+ 4 0.945034 0
	+ 5 1.00004 7.71601e-06
	+ 6 109.47 0.000758835
	+---------------- Step 25000 ----- CPU = 84.7998 (sec) ----------------
	+TotEng = -3338.0595 KinEng = 640.1397 Temp = 295.5325
	+PotEng = -3978.1992 E_bond = 0.0661 E_angle = 3.7442
	+E_dihed = 0.8700 E_impro = 0.0000 E_vdwl = 775.9187
	+E_coul = 14890.8203 E_long = -19649.6185 Press = 423.7909
	+Volume = 10944.7617
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.08995 1.58859e-06
	- 4 0.944959 0
	- 5 0.999958 5.28533e-06
	- 6 109.47 0.000482186
	----------------- Step 30000 ----- CPU = 82.7155 (sec) ----------------
	-TotEng = -3326.6443 KinEng = 666.1477 Temp = 307.5395
	-PotEng = -3992.7920 E_bond = 0.1304 E_angle = 4.1951
	-E_dihed = 1.6753 E_impro = 0.0000 E_vdwl = 765.3654
	-E_coul = 14884.9052 E_long = -19649.0635 Press = -320.6762
	-Volume = 11139.0340
	+ 2 1.09007 4.21852e-07
	+ 4 0.945056 0
	+ 5 1.00006 9.44963e-06
	+ 6 109.47 0.000665256
	+---------------- Step 30000 ----- CPU = 102.3755 (sec) ----------------
	+TotEng = -3391.5598 KinEng = 616.2131 Temp = 284.4863
	+PotEng = -4007.7729 E_bond = 0.3056 E_angle = 2.1883
	+E_dihed = 0.7246 E_impro = 0.0000 E_vdwl = 754.9919
	+E_coul = 14885.3389 E_long = -19651.3222 Press = -662.2072
	+Volume = 11061.7817
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.09002 1.78235e-06
	- 4 0.945019 0
	- 5 1.00002 8.9064e-06
	- 6 109.47 0.000789419
	----------------- Step 35000 ----- CPU = 96.4875 (sec) ----------------
	-TotEng = -3297.7620 KinEng = 673.6980 Temp = 311.0253
	-PotEng = -3971.4600 E_bond = 0.8471 E_angle = 2.1768
	-E_dihed = 0.0894 E_impro = 0.0000 E_vdwl = 731.5289
	-E_coul = 14944.6770 E_long = -19650.7793 Press = -502.4334
	-Volume = 11076.9061
	+ 2 1.08996 3.26781e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.9358e-06
	+ 6 109.47 0.000373719
	+---------------- Step 35000 ----- CPU = 120.4026 (sec) ----------------
	+TotEng = -3358.6341 KinEng = 631.8835 Temp = 291.7208
	+PotEng = -3990.5175 E_bond = 0.2743 E_angle = 4.7829
	+E_dihed = 0.9861 E_impro = 0.0000 E_vdwl = 789.7555
	+E_coul = 14864.3189 E_long = -19650.6352 Press = 41.6126
	+Volume = 11256.4284
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.09003 1.26924e-06
	- 4 0.945028 0
	- 5 1.00003 1.47204e-05
	- 6 109.47 0.00114625
	----------------- Step 40000 ----- CPU = 110.6139 (sec) ----------------
	-TotEng = -3303.3352 KinEng = 676.0197 Temp = 312.0972
	-PotEng = -3979.3549 E_bond = 0.0436 E_angle = 4.2183
	-E_dihed = 2.9994 E_impro = 0.0000 E_vdwl = 733.6119
	-E_coul = 14930.1106 E_long = -19650.3388 Press = -578.3384
	-Volume = 11047.6607
	+ 2 1.08994 1.46769e-07
	+ 4 0.944945 0
	+ 5 0.999942 7.93499e-06
	+ 6 109.47 0.0007454
	+---------------- Step 40000 ----- CPU = 138.0731 (sec) ----------------
	+TotEng = -3351.1067 KinEng = 639.0888 Temp = 295.0473
	+PotEng = -3990.1954 E_bond = 0.3839 E_angle = 1.7442
	+E_dihed = 0.0891 E_impro = 0.0000 E_vdwl = 725.4727
	+E_coul = 14934.0757 E_long = -19651.9610 Press = -526.9546
	+Volume = 10908.5939
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.09001 6.26693e-07
	- 4 0.945006 0
	- 5 1.00001 5.25906e-06
	- 6 109.47 0.000520095
	----------------- Step 45000 ----- CPU = 124.8102 (sec) ----------------
	-TotEng = -3304.3671 KinEng = 649.1222 Temp = 299.6794
	-PotEng = -3953.4893 E_bond = 0.6637 E_angle = 4.4704
	-E_dihed = 1.4889 E_impro = 0.0000 E_vdwl = 721.9330
	-E_coul = 14967.6276 E_long = -19649.6729 Press = -562.2744
	-Volume = 11029.3559
	+ 2 1.09003 3.51262e-07
	+ 4 0.945027 0
	+ 5 1.00003 5.21681e-06
	+ 6 109.47 0.000455042
	+---------------- Step 45000 ----- CPU = 155.1258 (sec) ----------------
	+TotEng = -3311.0759 KinEng = 650.4957 Temp = 300.3135
	+PotEng = -3961.5715 E_bond = 0.0533 E_angle = 2.2809
	+E_dihed = 1.0644 E_impro = 0.0000 E_vdwl = 787.3174
	+E_coul = 14898.9505 E_long = -19651.2380 Press = 780.4593
	+Volume = 10928.0661
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08998 1.05948e-05
	- 4 0.944986 0
	- 5 0.999986 1.33278e-05
	- 6 109.47 0.00114061
	----------------- Step 50000 ----- CPU = 138.9843 (sec) ----------------
	-TotEng = -3312.1277 KinEng = 675.6043 Temp = 311.9054
	-PotEng = -3987.7320 E_bond = 0.9279 E_angle = 1.9885
	-E_dihed = 0.2728 E_impro = 0.0000 E_vdwl = 774.2190
	-E_coul = 14884.8654 E_long = -19650.0055 Press = 343.0839
	-Volume = 11049.2536
	+ 2 1.09003 1.55424e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.91747e-06
	+ 6 109.47 0.000496714
	+---------------- Step 50000 ----- CPU = 172.8356 (sec) ----------------
	+TotEng = -3405.5296 KinEng = 605.1197 Temp = 279.3649
	+PotEng = -4010.6493 E_bond = 0.1066 E_angle = 3.1506
	+E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 713.9830
	+E_coul = 14920.1399 E_long = -19648.8399 Press = -986.0807
	+Volume = 10836.7154
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.08998 1.81723e-07
	- 4 0.944983 0
	- 5 0.999983 4.02764e-06
	- 6 109.47 0.000381373
	----------------- Step 55000 ----- CPU = 153.0071 (sec) ----------------
	-TotEng = -3405.6299 KinEng = 643.1156 Temp = 296.9064
	-PotEng = -4048.7455 E_bond = 0.3215 E_angle = 2.8723
	-E_dihed = 0.7979 E_impro = 0.0000 E_vdwl = 786.0754
	-E_coul = 14807.6695 E_long = -19646.4821 Press = 300.6264
	-Volume = 10693.8232
	+ 2 1.08984 2.70595e-07
	+ 4 0.944865 0
	+ 5 0.999858 4.88512e-06
	+ 6 109.47 0.000381783
	+---------------- Step 55000 ----- CPU = 190.9093 (sec) ----------------
	+TotEng = -3335.7217 KinEng = 661.9364 Temp = 305.5954
	+PotEng = -3997.6581 E_bond = 0.0220 E_angle = 4.3308
	+E_dihed = 0.9005 E_impro = 0.0000 E_vdwl = 779.9565
	+E_coul = 14868.1627 E_long = -19651.0306 Press = 413.5567
	+Volume = 10844.9303
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.08994 1.11807e-06
	- 4 0.944946 0
	- 5 0.999944 6.34293e-06
	- 6 109.47 0.000482486
	----------------- Step 60000 ----- CPU = 166.5266 (sec) ----------------
	-TotEng = -3403.4621 KinEng = 656.6099 Temp = 303.1363
	-PotEng = -4060.0720 E_bond = 0.7644 E_angle = 6.4483
	-E_dihed = 0.1281 E_impro = 0.0000 E_vdwl = 730.5979
	-E_coul = 14850.1487 E_long = -19648.1594 Press = -1326.5799
	-Volume = 10861.1991
	+ 2 1.08999 5.97122e-07
	+ 4 0.944996 0
	+ 5 0.999997 6.03831e-06
	+ 6 109.47 0.000686328
	+---------------- Step 60000 ----- CPU = 208.1025 (sec) ----------------
	+TotEng = -3327.0969 KinEng = 660.0552 Temp = 304.7269
	+PotEng = -3987.1521 E_bond = 0.8225 E_angle = 5.6257
	+E_dihed = 0.5016 E_impro = 0.0000 E_vdwl = 740.6608
	+E_coul = 14912.5846 E_long = -19647.3472 Press = -473.2737
	+Volume = 11096.9871
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.0901 2.0292e-06
	- 4 0.945082 0
	- 5 1.00009 4.9816e-06
	- 6 109.47 0.000444053
	----------------- Step 65000 ----- CPU = 180.3751 (sec) ----------------
	-TotEng = -3352.2905 KinEng = 664.5268 Temp = 306.7913
	-PotEng = -4016.8173 E_bond = 0.1004 E_angle = 6.0405
	-E_dihed = 1.7117 E_impro = 0.0000 E_vdwl = 799.6023
	-E_coul = 14826.6807 E_long = -19650.9529 Press = 382.5095
	-Volume = 10978.6672
	+ 2 1.09007 8.25332e-07
	+ 4 0.94506 0
	+ 5 1.00006 7.0045e-06
	+ 6 109.47 0.000583107
	+---------------- Step 65000 ----- CPU = 224.9658 (sec) ----------------
	+TotEng = -3408.2167 KinEng = 612.6880 Temp = 282.8589
	+PotEng = -4020.9047 E_bond = 0.8594 E_angle = 6.5944
	+E_dihed = 1.6574 E_impro = 0.0000 E_vdwl = 768.4024
	+E_coul = 14852.1041 E_long = -19650.5225 Press = -188.4155
	+Volume = 10978.7646
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.08994 3.30997e-07
	- 4 0.94495 0
	- 5 0.999948 5.20316e-06
	- 6 109.47 0.00041032
	----------------- Step 70000 ----- CPU = 194.6027 (sec) ----------------
	-TotEng = -3346.2031 KinEng = 632.0275 Temp = 291.7874
	-PotEng = -3978.2307 E_bond = 0.7190 E_angle = 7.8441
	-E_dihed = 0.9343 E_impro = 0.0000 E_vdwl = 832.8158
	-E_coul = 14828.0626 E_long = -19648.6064 Press = 1377.4062
	-Volume = 10967.4799
	+ 2 1.09009 8.5687e-07
	+ 4 0.945078 0
	+ 5 1.00008 7.76019e-06
	+ 6 109.47 0.000550077
	+---------------- Step 70000 ----- CPU = 242.1117 (sec) ----------------
	+TotEng = -3390.7158 KinEng = 668.6482 Temp = 308.6940
	+PotEng = -4059.3640 E_bond = 2.0285 E_angle = 3.5723
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 824.1538
	+E_coul = 14760.0387 E_long = -19649.2689 Press = 638.7814
	+Volume = 10909.0596
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08997 1.11843e-06
	- 4 0.944974 0
	- 5 0.999973 6.46982e-06
	- 6 109.47 0.000561426
	----------------- Step 75000 ----- CPU = 208.3045 (sec) ----------------
	-TotEng = -3375.5149 KinEng = 651.0587 Temp = 300.5735
	-PotEng = -4026.5736 E_bond = 0.7324 E_angle = 4.5549
	-E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 777.4752
	-E_coul = 14839.6107 E_long = -19649.3024 Press = -169.1232
	-Volume = 11046.7181
	+ 2 1.08992 3.92282e-06
	+ 4 0.944932 0
	+ 5 0.999928 9.85224e-06
	+ 6 109.47 0.000806091
	+---------------- Step 75000 ----- CPU = 259.2603 (sec) ----------------
	+TotEng = -3326.3563 KinEng = 660.6461 Temp = 304.9996
	+PotEng = -3987.0023 E_bond = 0.4199 E_angle = 4.3101
	+E_dihed = 0.9664 E_impro = 0.0000 E_vdwl = 709.1912
	+E_coul = 14943.2447 E_long = -19645.1346 Press = -1045.4865
	+Volume = 11010.7935
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09003 1.55905e-06
	- 4 0.94503 0
	- 5 1.00003 1.00091e-05
	- 6 109.47 0.00123386
	----------------- Step 80000 ----- CPU = 222.1162 (sec) ----------------
	-TotEng = -3390.1904 KinEng = 641.6400 Temp = 296.2251
	-PotEng = -4031.8304 E_bond = 0.1823 E_angle = 5.3298
	-E_dihed = 0.3127 E_impro = 0.0000 E_vdwl = 783.4052
	-E_coul = 14830.6922 E_long = -19651.7525 Press = 164.4978
	-Volume = 10824.6903
	+ 2 1.08989 1.41585e-06
	+ 4 0.944904 0
	+ 5 0.9999 7.51051e-06
	+ 6 109.47 0.000612755
	+---------------- Step 80000 ----- CPU = 276.4703 (sec) ----------------
	+TotEng = -3309.1676 KinEng = 659.4792 Temp = 304.4609
	+PotEng = -3968.6468 E_bond = 2.0108 E_angle = 5.7642
	+E_dihed = 0.3411 E_impro = 0.0000 E_vdwl = 777.5091
	+E_coul = 14895.8826 E_long = -19650.1546 Press = 242.6489
	+Volume = 11001.1983
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09007 2.08285e-06
	- 4 0.945057 0
	- 5 1.00006 7.79973e-06
	- 6 109.47 0.000814066
	----------------- Step 85000 ----- CPU = 235.7876 (sec) ----------------
	-TotEng = -3339.4384 KinEng = 637.0556 Temp = 294.1087
	-PotEng = -3976.4941 E_bond = 0.2638 E_angle = 6.7693
	-E_dihed = 1.8531 E_impro = 0.0000 E_vdwl = 737.7235
	-E_coul = 14928.4301 E_long = -19651.5338 Press = -458.3754
	-Volume = 10955.5653
	+ 2 1.08996 2.96327e-06
	+ 4 0.944961 0
	+ 5 0.99996 8.41247e-06
	+ 6 109.47 0.000701393
	+---------------- Step 85000 ----- CPU = 293.6905 (sec) ----------------
	+TotEng = -3384.0361 KinEng = 618.2097 Temp = 285.4081
	+PotEng = -4002.2458 E_bond = 1.3690 E_angle = 5.1838
	+E_dihed = 0.4598 E_impro = 0.0000 E_vdwl = 747.0303
	+E_coul = 14893.7266 E_long = -19650.0153 Press = -353.8847
	+Volume = 10934.6493
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09015 1.23839e-06
	- 4 0.945141 0
	- 5 1.00014 1.55069e-05
	- 6 109.47 0.00125161
	----------------- Step 90000 ----- CPU = 249.9680 (sec) ----------------
	-TotEng = -3289.4824 KinEng = 687.4961 Temp = 317.3955
	-PotEng = -3976.9785 E_bond = 0.6402 E_angle = 4.2373
	-E_dihed = 0.2454 E_impro = 0.0000 E_vdwl = 761.4551
	-E_coul = 14904.3831 E_long = -19647.9396 Press = 439.9040
	-Volume = 10702.9545
	+ 2 1.09002 1.24769e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.08765e-06
	+ 6 109.47 0.000520392
	+---------------- Step 90000 ----- CPU = 310.5981 (sec) ----------------
	+TotEng = -3382.1917 KinEng = 651.2562 Temp = 300.6646
	+PotEng = -4033.4479 E_bond = 0.6709 E_angle = 6.8962
	+E_dihed = 0.1998 E_impro = 0.0000 E_vdwl = 780.5830
	+E_coul = 14827.2431 E_long = -19649.0409 Press = 16.2704
	+Volume = 11043.7827
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08995 2.33126e-06
	- 4 0.944958 0
	- 5 0.999956 5.38984e-06
	- 6 109.47 0.000727539
	----------------- Step 95000 ----- CPU = 263.8475 (sec) ----------------
	-TotEng = -3366.8314 KinEng = 619.6494 Temp = 286.0727
	-PotEng = -3986.4808 E_bond = 0.1195 E_angle = 5.1707
	-E_dihed = 0.3213 E_impro = 0.0000 E_vdwl = 777.8304
	-E_coul = 14878.7924 E_long = -19648.7152 Press = 75.4756
	-Volume = 11017.5955
	+ 2 1.08994 7.76933e-07
	+ 4 0.944947 0
	+ 5 0.999945 5.97197e-06
	+ 6 109.47 0.000487747
	+---------------- Step 95000 ----- CPU = 327.5650 (sec) ----------------
	+TotEng = -3354.6839 KinEng = 629.3995 Temp = 290.5741
	+PotEng = -3984.0834 E_bond = 1.5087 E_angle = 4.0078
	+E_dihed = 1.3620 E_impro = 0.0000 E_vdwl = 771.4224
	+E_coul = 14887.2213 E_long = -19649.6055 Press = 43.3436
	+Volume = 10885.3772
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.09002 2.5552e-06
	- 4 0.945017 0
	- 5 1.00002 9.85104e-06
	- 6 109.47 0.000677927
	----------------- Step 100000 ----- CPU = 278.5526 (sec) ----------------
	-TotEng = -3347.2113 KinEng = 638.4597 Temp = 294.7569
	-PotEng = -3985.6710 E_bond = 0.1907 E_angle = 3.8699
	-E_dihed = 0.5415 E_impro = 0.0000 E_vdwl = 786.1456
	-E_coul = 14873.1907 E_long = -19649.6095 Press = 542.5511
	-Volume = 10891.0239
	+ 2 1.08993 2.38655e-06
	+ 4 0.944939 0
	+ 5 0.999936 8.40877e-06
	+ 6 109.47 0.000774383
	+---------------- Step 100000 ----- CPU = 344.4656 (sec) ----------------
	+TotEng = -3368.4117 KinEng = 634.6483 Temp = 292.9973
	+PotEng = -4003.0599 E_bond = 3.5802 E_angle = 4.0412
	+E_dihed = 1.5829 E_impro = 0.0000 E_vdwl = 808.6192
	+E_coul = 14826.3345 E_long = -19647.2178 Press = 1077.8095
	+Volume = 10993.9730
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08992 1.90256e-07
	- 4 0.944934 0
	- 5 0.999931 4.01214e-06
	- 6 109.47 0.000383316
	----------------- Step 105000 ----- CPU = 292.6142 (sec) ----------------
	-TotEng = -3342.1705 KinEng = 665.1911 Temp = 307.0979
	-PotEng = -4007.3615 E_bond = 1.6214 E_angle = 3.9188
	-E_dihed = 0.4793 E_impro = 0.0000 E_vdwl = 812.9954
	-E_coul = 14819.9449 E_long = -19646.3213 Press = 972.7473
	-Volume = 10774.6255
	+ 2 1.08989 1.07731e-06
	+ 4 0.944904 0
	+ 5 0.999899 3.53588e-06
	+ 6 109.47 0.000363903
	+---------------- Step 105000 ----- CPU = 361.5267 (sec) ----------------
	+TotEng = -3347.7531 KinEng = 645.0285 Temp = 297.7895
	+PotEng = -3992.7815 E_bond = 0.1983 E_angle = 2.0272
	+E_dihed = 1.4923 E_impro = 0.0000 E_vdwl = 762.4437
	+E_coul = 14890.3386 E_long = -19649.2816 Press = -61.7665
	+Volume = 11123.6463
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.09004 2.56317e-07
	- 4 0.945036 0
	- 5 1.00004 5.45692e-06
	- 6 109.47 0.00049246
	----------------- Step 110000 ----- CPU = 306.3152 (sec) ----------------
	-TotEng = -3345.0873 KinEng = 671.1425 Temp = 309.8455
	-PotEng = -4016.2297 E_bond = 0.9017 E_angle = 2.7858
	-E_dihed = 0.1913 E_impro = 0.0000 E_vdwl = 742.5671
	-E_coul = 14880.4990 E_long = -19643.1746 Press = -567.7694
	-Volume = 11015.3161
	+ 2 1.08991 6.82986e-07
	+ 4 0.944919 0
	+ 5 0.999915 3.9066e-06
	+ 6 109.47 0.00040522
	+---------------- Step 110000 ----- CPU = 378.3727 (sec) ----------------
	+TotEng = -3316.4516 KinEng = 648.9796 Temp = 299.6136
	+PotEng = -3965.4312 E_bond = 0.3206 E_angle = 3.0437
	+E_dihed = 0.7646 E_impro = 0.0000 E_vdwl = 783.9336
	+E_coul = 14897.9694 E_long = -19651.4631 Press = 383.9889
	+Volume = 11111.1625
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.08998 1.44985e-06
	- 4 0.944985 0
	- 5 0.999985 4.54078e-06
	- 6 109.47 0.000524732
	----------------- Step 115000 ----- CPU = 320.2843 (sec) ----------------
	-TotEng = -3314.5344 KinEng = 629.3658 Temp = 290.5585
	-PotEng = -3943.9003 E_bond = 0.3438 E_angle = 4.3272
	-E_dihed = 0.1787 E_impro = 0.0000 E_vdwl = 768.0132
	-E_coul = 14933.1392 E_long = -19649.9024 Press = 572.9761
	-Volume = 10787.1820
	+ 2 1.09002 2.02903e-06
	+ 4 0.945013 0
	+ 5 1.00001 6.82439e-06
	+ 6 109.47 0.000650583
	+---------------- Step 115000 ----- CPU = 395.5907 (sec) ----------------
	+TotEng = -3293.3012 KinEng = 690.5597 Temp = 318.8098
	+PotEng = -3983.8610 E_bond = 0.1719 E_angle = 5.9061
	+E_dihed = 0.0690 E_impro = 0.0000 E_vdwl = 764.2629
	+E_coul = 14896.0334 E_long = -19650.3043 Press = 381.4598
	+Volume = 10797.4638
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08987 2.44107e-06
	- 4 0.944891 0
	- 5 0.999886 5.74537e-06
	- 6 109.47 0.000537249
	----------------- Step 120000 ----- CPU = 334.7211 (sec) ----------------
	-TotEng = -3273.2579 KinEng = 695.1517 Temp = 320.9298
	-PotEng = -3968.4095 E_bond = 0.1188 E_angle = 2.9152
	-E_dihed = 0.4568 E_impro = 0.0000 E_vdwl = 760.6498
	-E_coul = 14916.8126 E_long = -19649.3627 Press = 152.2565
	-Volume = 11088.1223
	+ 2 1.09004 6.77706e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.74544e-06
	+ 6 109.47 0.000427904
	+---------------- Step 120000 ----- CPU = 412.7091 (sec) ----------------
	+TotEng = -3369.6446 KinEng = 651.4555 Temp = 300.7566
	+PotEng = -4021.1001 E_bond = 1.6510 E_angle = 5.3099
	+E_dihed = 0.6253 E_impro = 0.0000 E_vdwl = 751.0759
	+E_coul = 14870.9262 E_long = -19650.6884 Press = -428.2295
	+Volume = 11043.9712
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09005 2.62005e-06
	- 4 0.945043 0
	- 5 1.00005 8.89526e-06
	- 6 109.47 0.000782528
	----------------- Step 125000 ----- CPU = 348.7776 (sec) ----------------
	-TotEng = -3357.4529 KinEng = 617.6187 Temp = 285.1353
	-PotEng = -3975.0717 E_bond = 1.2244 E_angle = 2.5256
	-E_dihed = 0.5909 E_impro = 0.0000 E_vdwl = 728.3795
	-E_coul = 14944.5598 E_long = -19652.3518 Press = -1011.9332
	-Volume = 11072.2143
	+ 2 1.09 3.83817e-06
	+ 4 0.945 0
	+ 5 1 6.45836e-06
	+ 6 109.47 0.000698506
	+---------------- Step 125000 ----- CPU = 430.1702 (sec) ----------------
	+TotEng = -3301.3982 KinEng = 646.4921 Temp = 298.4652
	+PotEng = -3947.8903 E_bond = 0.6267 E_angle = 6.0742
	+E_dihed = 0.4229 E_impro = 0.0000 E_vdwl = 714.0721
	+E_coul = 14982.2247 E_long = -19651.3109 Press = -490.0232
	+Volume = 10941.1052
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.09001 7.02353e-07
	- 4 0.945012 0
	- 5 1.00001 5.03105e-06
	- 6 109.47 0.000434058
	----------------- Step 130000 ----- CPU = 362.5011 (sec) ----------------
	-TotEng = -3330.1957 KinEng = 673.4597 Temp = 310.9153
	-PotEng = -4003.6554 E_bond = 0.2676 E_angle = 5.5029
	-E_dihed = 0.1577 E_impro = 0.0000 E_vdwl = 823.1459
	-E_coul = 14816.0943 E_long = -19648.8239 Press = 1250.9604
	-Volume = 10842.2464
	+ 2 1.09006 1.6549e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.21817e-06
	+ 6 109.47 0.000533381
	+---------------- Step 130000 ----- CPU = 447.5307 (sec) ----------------
	+TotEng = -3420.6850 KinEng = 599.3010 Temp = 276.6785
	+PotEng = -4019.9860 E_bond = 2.2410 E_angle = 3.3364
	+E_dihed = 0.4715 E_impro = 0.0000 E_vdwl = 735.6483
	+E_coul = 14887.0377 E_long = -19648.7210 Press = -741.5765
	+Volume = 10837.9588
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09001 4.08332e-07
	- 4 0.945011 0
	- 5 1.00001 4.44922e-06
	- 6 109.47 0.000444651
	----------------- Step 135000 ----- CPU = 376.5216 (sec) ----------------
	-TotEng = -3363.6945 KinEng = 637.0354 Temp = 294.0993
	-PotEng = -4000.7299 E_bond = 0.7266 E_angle = 2.2873
	-E_dihed = 0.5448 E_impro = 0.0000 E_vdwl = 810.2587
	-E_coul = 14835.7102 E_long = -19650.2575 Press = 972.6827
	-Volume = 10949.6488
	+ 2 1.08991 3.15978e-06
	+ 4 0.944916 0
	+ 5 0.999915 9.78139e-06
	+ 6 109.47 0.000801012
	+---------------- Step 135000 ----- CPU = 464.9882 (sec) ----------------
	+TotEng = -3392.1878 KinEng = 641.7313 Temp = 296.2673
	+PotEng = -4033.9192 E_bond = 1.4786 E_angle = 4.7596
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 807.6927
	+E_coul = 14800.7139 E_long = -19648.7140 Press = 980.1387
	+Volume = 10767.9524
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.09011 8.57841e-07
	- 4 0.945096 0
	- 5 1.0001 5.11795e-06
	- 6 109.47 0.000422499
	----------------- Step 140000 ----- CPU = 390.2789 (sec) ----------------
	-TotEng = -3337.2582 KinEng = 644.1550 Temp = 297.3862
	-PotEng = -3981.4132 E_bond = 0.3375 E_angle = 2.9838
	-E_dihed = 0.3700 E_impro = 0.0000 E_vdwl = 742.1679
	-E_coul = 14923.0258 E_long = -19650.2983 Press = -482.1533
	-Volume = 11189.3715
	+ 2 1.08994 1.74402e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.43585e-06
	+ 6 109.47 0.000406818
	+---------------- Step 140000 ----- CPU = 482.5554 (sec) ----------------
	+TotEng = -3273.9320 KinEng = 662.9852 Temp = 306.0795
	+PotEng = -3936.9172 E_bond = 0.8083 E_angle = 3.9908
	+E_dihed = 0.2723 E_impro = 0.0000 E_vdwl = 713.2497
	+E_coul = 14994.4545 E_long = -19649.6927 Press = -830.5314
	+Volume = 11001.1616
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08991 7.10909e-07
	- 4 0.944925 0
	- 5 0.999921 5.31047e-06
	- 6 109.47 0.000404097
	----------------- Step 145000 ----- CPU = 404.2403 (sec) ----------------
	-TotEng = -3348.3359 KinEng = 642.4030 Temp = 296.5774
	-PotEng = -3990.7389 E_bond = 0.7204 E_angle = 3.6886
	-E_dihed = 0.4275 E_impro = 0.0000 E_vdwl = 708.4117
	-E_coul = 14944.0093 E_long = -19647.9965 Press = -1309.4007
	-Volume = 11190.6891
	+ 2 1.09002 2.43032e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.24299e-06
	+ 6 109.47 0.000529566
	+---------------- Step 145000 ----- CPU = 500.1712 (sec) ----------------
	+TotEng = -3340.6528 KinEng = 659.9184 Temp = 304.6637
	+PotEng = -4000.5713 E_bond = 2.4279 E_angle = 3.3008
	+E_dihed = 0.2371 E_impro = 0.0000 E_vdwl = 729.5639
	+E_coul = 14913.5256 E_long = -19649.6266 Press = -1026.7070
	+Volume = 10960.0590
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09007 3.07556e-06
	- 4 0.945062 0
	- 5 1.00007 1.03352e-05
	- 6 109.47 0.000730969
	----------------- Step 150000 ----- CPU = 417.5763 (sec) ----------------
	-TotEng = -3370.2647 KinEng = 642.3789 Temp = 296.5663
	-PotEng = -4012.6436 E_bond = 0.1979 E_angle = 4.7501
	-E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 777.3831
	-E_coul = 14855.2441 E_long = -19650.6624 Press = -188.7976
	-Volume = 11114.2076
	+ 2 1.0899 4.57602e-08
	+ 4 0.944911 0
	+ 5 0.999907 4.07138e-06
	+ 6 109.47 0.000325138
	+---------------- Step 150000 ----- CPU = 517.9295 (sec) ----------------
	+TotEng = -3341.6702 KinEng = 657.1387 Temp = 303.3804
	+PotEng = -3998.8089 E_bond = 0.7359 E_angle = 1.7851
	+E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 777.8366
	+E_coul = 14870.1765 E_long = -19650.6554 Press = 412.0281
	+Volume = 10688.6866
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.0901 2.2078e-06
	- 4 0.945086 0
	- 5 1.00009 4.97559e-06
	- 6 109.47 0.000543654
	----------------- Step 155000 ----- CPU = 431.4903 (sec) ----------------
	-TotEng = -3282.5877 KinEng = 700.6744 Temp = 323.4795
	-PotEng = -3983.2621 E_bond = 0.7349 E_angle = 4.9854
	-E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 747.2707
	-E_coul = 14910.0092 E_long = -19647.7866 Press = -211.3977
	-Volume = 11095.4243
	+ 2 1.09007 4.01621e-06
	+ 4 0.945063 0
	+ 5 1.00007 9.4019e-06
	+ 6 109.47 0.000988707
	+---------------- Step 155000 ----- CPU = 535.3409 (sec) ----------------
	+TotEng = -3268.1824 KinEng = 685.9467 Temp = 316.6801
	+PotEng = -3954.1291 E_bond = 0.1634 E_angle = 4.2250
	+E_dihed = 0.5435 E_impro = 0.0000 E_vdwl = 804.9119
	+E_coul = 14885.2183 E_long = -19649.1912 Press = 1106.1563
	+Volume = 10881.4114
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.08998 7.32266e-06
	- 4 0.944985 0
	- 5 0.999978 1.36451e-05
	- 6 109.47 0.00150335
	----------------- Step 160000 ----- CPU = 445.3263 (sec) ----------------
	-TotEng = -3325.4104 KinEng = 657.7665 Temp = 303.6702
	-PotEng = -3983.1769 E_bond = 0.1532 E_angle = 2.7782
	-E_dihed = 0.2772 E_impro = 0.0000 E_vdwl = 774.7525
	-E_coul = 14887.2442 E_long = -19648.3822 Press = 211.2838
	-Volume = 10993.5305
	+ 2 1.08999 2.40679e-07
	+ 4 0.944989 1.66533e-15
	+ 5 0.999989 3.64342e-06
	+ 6 109.47 0.000393227
	+---------------- Step 160000 ----- CPU = 552.3729 (sec) ----------------
	+TotEng = -3344.2221 KinEng = 649.9582 Temp = 300.0654
	+PotEng = -3994.1803 E_bond = 0.1200 E_angle = 2.9921
	+E_dihed = 0.7391 E_impro = 0.0000 E_vdwl = 732.8519
	+E_coul = 14919.1011 E_long = -19649.9845 Press = -1094.8825
	+Volume = 11217.2060
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.08998 4.06926e-06
	- 4 0.944987 0
	- 5 0.999987 5.55644e-06
	- 6 109.47 0.000638482
	----------------- Step 165000 ----- CPU = 459.7315 (sec) ----------------
	-TotEng = -3364.4139 KinEng = 665.2933 Temp = 307.1451
	-PotEng = -4029.7072 E_bond = 0.6823 E_angle = 6.8172
	-E_dihed = 0.7759 E_impro = 0.0000 E_vdwl = 789.2882
	-E_coul = 14822.6703 E_long = -19649.9411 Press = 228.3229
	-Volume = 10915.7600
	+ 2 1.08996 3.09856e-07
	+ 4 0.944963 0
	+ 5 0.999962 4.81445e-06
	+ 6 109.47 0.000430668
	+---------------- Step 165000 ----- CPU = 569.7709 (sec) ----------------
	+TotEng = -3372.7946 KinEng = 634.9163 Temp = 293.1210
	+PotEng = -4007.7109 E_bond = 0.0183 E_angle = 2.5214
	+E_dihed = 0.2068 E_impro = 0.0000 E_vdwl = 795.1565
	+E_coul = 14844.9702 E_long = -19650.5841 Press = 772.6463
	+Volume = 10815.0042
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09002 3.02821e-06
	- 4 0.945023 0
	- 5 1.00002 7.70476e-06
	- 6 109.47 0.000869178
	----------------- Step 170000 ----- CPU = 473.8199 (sec) ----------------
	-TotEng = -3295.9072 KinEng = 630.1211 Temp = 290.9072
	-PotEng = -3926.0283 E_bond = 0.2178 E_angle = 5.1358
	-E_dihed = 0.5623 E_impro = 0.0000 E_vdwl = 702.2632
	-E_coul = 15016.6185 E_long = -19650.8258 Press = -1027.4542
	-Volume = 11244.6115
	+ 2 1.09014 8.41431e-06
	+ 4 0.945123 0
	+ 5 1.00013 1.75283e-05
	+ 6 109.47 0.00194594
	+---------------- Step 170000 ----- CPU = 587.2414 (sec) ----------------
	+TotEng = -3293.0110 KinEng = 674.3151 Temp = 311.3102
	+PotEng = -3967.3261 E_bond = 1.1090 E_angle = 1.5340
	+E_dihed = 0.0839 E_impro = 0.0000 E_vdwl = 755.1740
	+E_coul = 14924.5198 E_long = -19649.7467 Press = -12.4336
	+Volume = 11042.2954
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.08999 1.04569e-06
	- 4 0.944989 0
	- 5 0.999989 4.86035e-06
	- 6 109.47 0.000434028
	----------------- Step 175000 ----- CPU = 487.5767 (sec) ----------------
	-TotEng = -3390.4514 KinEng = 641.3684 Temp = 296.0997
	-PotEng = -4031.8198 E_bond = 1.7247 E_angle = 5.3118
	-E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 856.8771
	-E_coul = 14755.7174 E_long = -19652.1685 Press = 1431.6275
	-Volume = 10937.7143
	+ 2 1.09005 2.8015e-07
	+ 4 0.945044 0
	+ 5 1.00005 4.1323e-06
	+ 6 109.47 0.00037117
	+---------------- Step 175000 ----- CPU = 604.4812 (sec) ----------------
	+TotEng = -3354.9597 KinEng = 658.8993 Temp = 304.1932
	+PotEng = -4013.8590 E_bond = 0.0548 E_angle = 4.1504
	+E_dihed = 1.7996 E_impro = 0.0000 E_vdwl = 778.6539
	+E_coul = 14850.5151 E_long = -19649.0328 Press = 85.1879
	+Volume = 10887.5972
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09006 2.43318e-07
	- 4 0.945049 0
	- 5 1.00005 4.26032e-06
	- 6 109.47 0.000383628
	----------------- Step 180000 ----- CPU = 501.3849 (sec) ----------------
	-TotEng = -3331.4308 KinEng = 648.9228 Temp = 299.5874
	-PotEng = -3980.3536 E_bond = 0.2534 E_angle = 4.1543
	-E_dihed = 0.2804 E_impro = 0.0000 E_vdwl = 764.1688
	-E_coul = 14899.3163 E_long = -19648.5268 Press = 295.0880
	-Volume = 10807.5421
	+ 2 1.0899 3.43169e-07
	+ 4 0.944911 0
	+ 5 0.999907 4.10871e-06
	+ 6 109.47 0.00039223
	+---------------- Step 180000 ----- CPU = 621.8033 (sec) ----------------
	+TotEng = -3388.2749 KinEng = 627.9050 Temp = 289.8841
	+PotEng = -4016.1799 E_bond = 0.1967 E_angle = 4.0101
	+E_dihed = 0.2173 E_impro = 0.0000 E_vdwl = 826.4748
	+E_coul = 14803.9250 E_long = -19651.0038 Press = 732.6438
	+Volume = 11096.3903
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08997 1.55307e-06
	- 4 0.944975 0
	- 5 0.999975 7.60097e-06
	- 6 109.47 0.000928246
	----------------- Step 185000 ----- CPU = 516.2138 (sec) ----------------
	-TotEng = -3354.5866 KinEng = 642.7148 Temp = 296.7213
	-PotEng = -3997.3014 E_bond = 0.3821 E_angle = 3.0391
	-E_dihed = 1.5072 E_impro = 0.0000 E_vdwl = 786.9071
	-E_coul = 14860.7765 E_long = -19649.9133 Press = 135.8794
	-Volume = 11125.5102
	+ 2 1.08995 1.11857e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67936e-06
	+ 6 109.47 0.00074596
	+---------------- Step 185000 ----- CPU = 638.7620 (sec) ----------------
	+TotEng = -3303.4276 KinEng = 689.2313 Temp = 318.1965
	+PotEng = -3992.6589 E_bond = 0.0279 E_angle = 4.4099
	+E_dihed = 0.1738 E_impro = 0.0000 E_vdwl = 768.3534
	+E_coul = 14883.1164 E_long = -19648.7403 Press = 421.9794
	+Volume = 10698.9744
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09008 1.5035e-06
	- 4 0.945065 0
	- 5 1.00007 7.79605e-06
	- 6 109.47 0.000744491
	----------------- Step 190000 ----- CPU = 529.8604 (sec) ----------------
	-TotEng = -3359.3202 KinEng = 639.8577 Temp = 295.4023
	-PotEng = -3999.1778 E_bond = 0.3782 E_angle = 2.6374
	-E_dihed = 1.2410 E_impro = 0.0000 E_vdwl = 743.6076
	-E_coul = 14902.5024 E_long = -19649.5445 Press = -421.5159
	-Volume = 10956.9466
	+ 2 1.08998 2.00377e-07
	+ 4 0.944979 0
	+ 5 0.999979 5.65583e-06
	+ 6 109.47 0.000413439
	+---------------- Step 190000 ----- CPU = 655.9059 (sec) ----------------
	+TotEng = -3395.0549 KinEng = 655.7597 Temp = 302.7437
	+PotEng = -4050.8145 E_bond = 0.3446 E_angle = 0.9518
	+E_dihed = 1.1669 E_impro = 0.0000 E_vdwl = 757.1329
	+E_coul = 14840.5175 E_long = -19650.9282 Press = -394.6404
	+Volume = 10945.8486
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09 2.27314e-06
	- 4 0.945001 0
	- 5 1 8.30942e-06
	- 6 109.47 0.000519371
	----------------- Step 195000 ----- CPU = 543.5638 (sec) ----------------
	-TotEng = -3343.1973 KinEng = 639.0849 Temp = 295.0455
	-PotEng = -3982.2822 E_bond = 0.2902 E_angle = 2.4499
	-E_dihed = 0.6584 E_impro = 0.0000 E_vdwl = 747.5511
	-E_coul = 14916.5212 E_long = -19649.7530 Press = -521.3888
	-Volume = 11053.8694
	+ 2 1.08988 1.81693e-07
	+ 4 0.944896 0
	+ 5 0.999891 4.43252e-06
	+ 6 109.47 0.000479856
	+---------------- Step 195000 ----- CPU = 673.2620 (sec) ----------------
	+TotEng = -3293.3679 KinEng = 648.5055 Temp = 299.3947
	+PotEng = -3941.8734 E_bond = 0.0128 E_angle = 3.4588
	+E_dihed = 0.2560 E_impro = 0.0000 E_vdwl = 757.1539
	+E_coul = 14946.9551 E_long = -19649.7102 Press = 229.8832
	+Volume = 11079.8726
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.08999 2.66266e-06
	- 4 0.944993 0
	- 5 0.999993 1.23341e-05
	- 6 109.47 0.00115295
	----------------- Step 200000 ----- CPU = 557.3859 (sec) ----------------
	-TotEng = -3296.3101 KinEng = 674.7992 Temp = 311.5337
	-PotEng = -3971.1093 E_bond = 2.0615 E_angle = 2.7525
	-E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 777.5302
	-E_coul = 14894.7604 E_long = -19648.7907 Press = 324.9607
	-Volume = 10989.9796
	+ 2 1.08993 1.66399e-06
	+ 4 0.944939 0
	+ 5 0.999936 1.72712e-05
	+ 6 109.47 0.00141545
	+---------------- Step 200000 ----- CPU = 690.6214 (sec) ----------------
	+TotEng = -3307.7067 KinEng = 675.3858 Temp = 311.8045
	+PotEng = -3983.0924 E_bond = 0.7590 E_angle = 3.1780
	+E_dihed = 1.1897 E_impro = 0.0000 E_vdwl = 736.7625
	+E_coul = 14925.2654 E_long = -19650.2470 Press = -824.5920
	+Volume = 11244.9094
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.08992 1.84334e-06
	- 4 0.944929 0
	- 5 0.999925 6.48964e-06
	- 6 109.47 0.000473632
	----------------- Step 205000 ----- CPU = 571.3763 (sec) ----------------
	-TotEng = -3340.4846 KinEng = 644.8090 Temp = 297.6882
	-PotEng = -3985.2937 E_bond = 0.4740 E_angle = 4.7809
	-E_dihed = 0.1682 E_impro = 0.0000 E_vdwl = 731.6626
	-E_coul = 14926.5644 E_long = -19648.9437 Press = -918.3083
	-Volume = 11070.2234
	+ 2 1.0899 1.73113e-07
	+ 4 0.944912 0
	+ 5 0.999909 4.50848e-06
	+ 6 109.47 0.000407986
	+---------------- Step 205000 ----- CPU = 708.0516 (sec) ----------------
	+TotEng = -3365.3500 KinEng = 642.9188 Temp = 296.8155
	+PotEng = -4008.2687 E_bond = 0.3066 E_angle = 3.2040
	+E_dihed = 1.5316 E_impro = 0.0000 E_vdwl = 729.2433
	+E_coul = 14907.7453 E_long = -19650.2995 Press = -1006.1199
	+Volume = 11051.4361
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.09007 1.20779e-06
	- 4 0.945057 0
	- 5 1.00006 8.60072e-06
	- 6 109.47 0.000557613
	----------------- Step 210000 ----- CPU = 585.3097 (sec) ----------------
	-TotEng = -3316.1322 KinEng = 642.1276 Temp = 296.4502
	-PotEng = -3958.2598 E_bond = 0.1961 E_angle = 5.0822
	-E_dihed = 0.3652 E_impro = 0.0000 E_vdwl = 724.8582
	-E_coul = 14960.4089 E_long = -19649.1704 Press = -773.9114
	-Volume = 11134.9409
	+ 2 1.09011 1.03048e-06
	+ 4 0.945095 0
	+ 5 1.0001 5.9152e-06
	+ 6 109.47 0.000527031
	+---------------- Step 210000 ----- CPU = 725.2896 (sec) ----------------
	+TotEng = -3356.7102 KinEng = 623.0210 Temp = 287.6293
	+PotEng = -3979.7312 E_bond = 1.1008 E_angle = 3.0091
	+E_dihed = 1.8701 E_impro = 0.0000 E_vdwl = 789.1019
	+E_coul = 14872.4863 E_long = -19647.2994 Press = 42.8426
	+Volume = 11288.2512
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.08999 2.29514e-06
	- 4 0.944994 0
	- 5 0.999994 1.0241e-05
	- 6 109.47 0.00101298
	----------------- Step 215000 ----- CPU = 598.9831 (sec) ----------------
	-TotEng = -3300.9811 KinEng = 656.0722 Temp = 302.8880
	-PotEng = -3957.0533 E_bond = 0.6895 E_angle = 4.2681
	-E_dihed = 0.8383 E_impro = 0.0000 E_vdwl = 712.6716
	-E_coul = 14975.0425 E_long = -19650.5633 Press = -579.7389
	-Volume = 11053.1629
	+ 2 1.08997 7.37669e-07
	+ 4 0.944973 0
	+ 5 0.999972 6.22719e-06
	+ 6 109.47 0.00057019
	+---------------- Step 215000 ----- CPU = 742.7114 (sec) ----------------
	+TotEng = -3373.5417 KinEng = 630.8001 Temp = 291.2207
	+PotEng = -4004.3418 E_bond = 1.2056 E_angle = 2.8841
	+E_dihed = 0.2994 E_impro = 0.0000 E_vdwl = 780.6936
	+E_coul = 14859.8421 E_long = -19649.2666 Press = 97.5072
	+Volume = 10874.8490
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.09003 5.07627e-07
	- 4 0.945023 0
	- 5 1.00003 4.14128e-06
	- 6 109.47 0.000438383
	----------------- Step 220000 ----- CPU = 613.2593 (sec) ----------------
	-TotEng = -3388.5304 KinEng = 625.9545 Temp = 288.9836
	-PotEng = -4014.4849 E_bond = 0.2072 E_angle = 2.7761
	-E_dihed = 1.2751 E_impro = 0.0000 E_vdwl = 742.8499
	-E_coul = 14888.1238 E_long = -19649.7168 Press = -836.8201
	-Volume = 10991.1238
	+ 2 1.09001 1.13377e-06
	+ 4 0.945005 0
	+ 5 1.00001 4.91932e-06
	+ 6 109.47 0.000467838
	+---------------- Step 220000 ----- CPU = 760.2092 (sec) ----------------
	+TotEng = -3294.0388 KinEng = 633.5485 Temp = 292.4895
	+PotEng = -3927.5872 E_bond = 0.8088 E_angle = 3.2398
	+E_dihed = 1.1405 E_impro = 0.0000 E_vdwl = 756.2711
	+E_coul = 14961.1384 E_long = -19650.1858 Press = 491.8207
	+Volume = 10920.5141
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09015 6.45613e-07
	- 4 0.94513 0
	- 5 1.00014 5.17889e-06
	- 6 109.47 0.000484222
	----------------- Step 225000 ----- CPU = 627.1137 (sec) ----------------
	-TotEng = -3341.3622 KinEng = 609.7515 Temp = 281.5032
	-PotEng = -3951.1137 E_bond = 0.0644 E_angle = 4.1736
	-E_dihed = 0.1078 E_impro = 0.0000 E_vdwl = 718.6000
	-E_coul = 14975.4459 E_long = -19649.5054 Press = -390.3812
	-Volume = 10957.2794
	+ 2 1.09006 8.37672e-07
	+ 4 0.945049 0
	+ 5 1.00005 7.41365e-06
	+ 6 109.47 0.000525007
	+---------------- Step 225000 ----- CPU = 777.9930 (sec) ----------------
	+TotEng = -3323.9482 KinEng = 659.5207 Temp = 304.4801
	+PotEng = -3983.4689 E_bond = 1.0264 E_angle = 3.1200
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 769.4208
	+E_coul = 14891.8960 E_long = -19649.0188 Press = 287.4650
	+Volume = 10942.1884
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08993 4.70729e-07
	- 4 0.944935 0
	- 5 0.999933 4.1223e-06
	- 6 109.47 0.00040649
	----------------- Step 230000 ----- CPU = 640.9965 (sec) ----------------
	-TotEng = -3311.6026 KinEng = 642.2853 Temp = 296.5231
	-PotEng = -3953.8879 E_bond = 0.4440 E_angle = 1.9964
	-E_dihed = 0.3674 E_impro = 0.0000 E_vdwl = 806.2588
	-E_coul = 14887.3222 E_long = -19650.2768 Press = 821.3161
	-Volume = 11128.6232
	+ 2 1.08994 2.92846e-06
	+ 4 0.944949 0
	+ 5 0.999949 6.90733e-06
	+ 6 109.47 0.000672505
	+---------------- Step 230000 ----- CPU = 795.0958 (sec) ----------------
	+TotEng = -3386.2074 KinEng = 632.9638 Temp = 292.2196
	+PotEng = -4019.1712 E_bond = 0.5513 E_angle = 3.2446
	+E_dihed = 0.7565 E_impro = 0.0000 E_vdwl = 755.4762
	+E_coul = 14869.4456 E_long = -19648.6455 Press = -401.1553
	+Volume = 10881.5598
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08993 6.3389e-07
	- 4 0.944941 0
	- 5 0.999938 6.32547e-06
	- 6 109.47 0.00051401
	----------------- Step 235000 ----- CPU = 655.3303 (sec) ----------------
	-TotEng = -3339.1675 KinEng = 657.5262 Temp = 303.5593
	-PotEng = -3996.6937 E_bond = 0.0720 E_angle = 2.4362
	-E_dihed = 0.8178 E_impro = 0.0000 E_vdwl = 765.8186
	-E_coul = 14883.3096 E_long = -19649.1478 Press = 181.6303
	-Volume = 10869.6264
	+ 2 1.09005 8.74549e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.94114e-06
	+ 6 109.47 0.000437547
	+---------------- Step 235000 ----- CPU = 812.4488 (sec) ----------------
	+TotEng = -3325.2761 KinEng = 660.6420 Temp = 304.9978
	+PotEng = -3985.9182 E_bond = 0.9090 E_angle = 5.4092
	+E_dihed = 0.2258 E_impro = 0.0000 E_vdwl = 796.4323
	+E_coul = 14860.0439 E_long = -19648.9384 Press = 528.8893
	+Volume = 11130.2898
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09007 2.06165e-06
	- 4 0.945063 0
	- 5 1.00007 6.36741e-06
	- 6 109.47 0.000613765
	----------------- Step 240000 ----- CPU = 669.1066 (sec) ----------------
	-TotEng = -3382.6862 KinEng = 639.3156 Temp = 295.1520
	-PotEng = -4022.0018 E_bond = 0.2172 E_angle = 2.2470
	-E_dihed = 1.2526 E_impro = 0.0000 E_vdwl = 715.8989
	-E_coul = 14905.8435 E_long = -19647.4611 Press = -1275.5402
	-Volume = 11122.6618
	+ 2 1.08995 9.41274e-07
	+ 4 0.944956 0
	+ 5 0.999954 4.07025e-06
	+ 6 109.47 0.000443571
	+---------------- Step 240000 ----- CPU = 829.7391 (sec) ----------------
	+TotEng = -3389.8405 KinEng = 604.2296 Temp = 278.9539
	+PotEng = -3994.0701 E_bond = 0.1129 E_angle = 2.9940
	+E_dihed = 0.5267 E_impro = 0.0000 E_vdwl = 758.6451
	+E_coul = 14892.3272 E_long = -19648.6759 Press = -112.5666
	+Volume = 10888.7557
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08995 1.4805e-06
	- 4 0.944954 0
	- 5 0.999953 4.90875e-06
	- 6 109.47 0.000437916
	----------------- Step 245000 ----- CPU = 683.1862 (sec) ----------------
	-TotEng = -3328.4127 KinEng = 656.4786 Temp = 303.0756
	-PotEng = -3984.8913 E_bond = 0.3547 E_angle = 3.2631
	-E_dihed = 0.1987 E_impro = 0.0000 E_vdwl = 772.4276
	-E_coul = 14888.0933 E_long = -19649.2287 Press = 172.6174
	-Volume = 11030.7467
	+ 2 1.08996 7.21929e-07
	+ 4 0.944965 0
	+ 5 0.999964 9.01051e-06
	+ 6 109.47 0.0010099
	+---------------- Step 245000 ----- CPU = 847.0148 (sec) ----------------
	+TotEng = -3356.6324 KinEng = 649.4467 Temp = 299.8292
	+PotEng = -4006.0791 E_bond = 0.3144 E_angle = 3.5791
	+E_dihed = 1.1641 E_impro = 0.0000 E_vdwl = 747.2695
	+E_coul = 14891.0073 E_long = -19649.4134 Press = -568.8098
	+Volume = 11074.3666
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.09006 5.9031e-06
	- 4 0.945049 0
	- 5 1.00005 1.04021e-05
	- 6 109.47 0.000867356
	----------------- Step 250000 ----- CPU = 696.8385 (sec) ----------------
	-TotEng = -3350.0882 KinEng = 629.9435 Temp = 290.8252
	-PotEng = -3980.0317 E_bond = 0.3799 E_angle = 4.0568
	-E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039
	-E_coul = 14911.6869 E_long = -19649.3685 Press = -341.4473
	-Volume = 11127.1908
	-Loop time of 696.839 on 8 procs for 250000 steps with 1090 atoms
	-
	-Pair time (%) = 335.389 (48.13)
	-Bond time (%) = 0.947783 (0.136012)
	-Kspce time (%) = 133.581 (19.1696)
	-Neigh time (%) = 48.9129 (7.01926)
	-Comm time (%) = 57.6303 (8.27025)
	-Outpt time (%) = 0.0028294 (0.000406034)
	-Other time (%) = 120.375 (17.2745)
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+---------------- Step 250000 ----- CPU = 863.9602 (sec) ----------------
	+TotEng = -3371.0686 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.7451 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14813.4853 E_long = -19650.3758 Press = 1081.5254
	+Volume = 10656.4564
	+Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms

	-FFT time (% of Kspce) = 23.9188 (17.9058)
	-FFT Gflps 3d (1d only) = 5.73169 35.1582
	+Pair time (%) = 425.035 (49.1962)
	+Bond time (%) = 1.40139 (0.162205)
	+Kspce time (%) = 139.118 (16.1024)
	+Neigh time (%) = 68.1138 (7.8839)
	+Comm time (%) = 73.6823 (8.52844)
	+Outpt time (%) = 0.00301099 (0.00034851)
	+Other time (%) = 156.606 (18.1265)

	-Nlocal: 136.25 ave 141 max 132 min
	-Histogram: 1 1 1 1 0 0 2 1 0 1
	-Nghost: 4127.38 ave 4162 max 4089 min
	-Histogram: 1 0 1 0 1 1 2 0 1 1
	-Neighs: 48319.8 ave 52833 max 43021 min
	-Histogram: 1 1 1 0 0 0 1 2 1 1
	+Nlocal: 181.667 ave 198 max 165 min
	+Histogram: 1 1 0 1 0 0 1 0 1 1
	+Nghost: 4980.33 ave 5018 max 4934 min
	+Histogram: 1 0 0 1 0 0 3 0 0 1
	+Neighs: 67120.2 ave 77161 max 60922 min
	+Histogram: 2 0 1 0 1 1 0 0 0 1

	-Total # of neighbors = 386558
	-Ave neighs/atom = 354.64
	+Total # of neighbors = 402721
	+Ave neighs/atom = 369.469
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 20650
	-Dangerous builds = 3385
	+Neighbor list builds = 20601
	+Dangerous builds = 3238
	reset_timestep 0


	variable lambda equal ramp(0.0,1.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	-fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes

	variable dlambda equal 0.05
	variable minusdl equal -0.05
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.267099
	+ G vector (1/distance) = 0.26831
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0264126
	- estimated relative force accuracy = 7.95407e-05
	+ estimated absolute RMS force accuracy = 0.0252954
	+ estimated relative force accuracy = 7.61763e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/coul/long/soft lambda 2-3 7-8
	lj/cut/coul/long/soft lambda 3-3 4-4
	lj/cut/coul/long/soft lambda 4-4 6-6
	lj/cut/coul/long/soft lambda 5-6 7-8
	1-1 charge
	2-2 charge
	3-3 charge
	4-4 charge
	5-5 charge
	6-6 charge
	SHAKE stats (type/ave/delta) on step 0
	- 2 1.09006 5.9031e-06
	- 4 0.945049 0
	- 5 1.00005 1.04021e-05
	- 6 109.47 0.000867356
	-Memory usage per processor = 10.9645 Mbytes
	+ 2 1.08997 9.29215e-07
	+ 4 0.944974 0
	+ 5 0.999973 4.8169e-06
	+ 6 109.47 0.000437315
	+Memory usage per processor = 10.4991 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3349.9815 KinEng = 629.9435 Temp = 290.8252
	-PotEng = -3979.9250 E_bond = 0.3799 E_angle = 4.0568
	-E_dihed = 1.4093 E_impro = 0.0000 E_vdwl = 751.8039
	-E_coul = 14685.6413 E_long = -19423.2161 Press = -343.1067
	-Volume = 11127.1908
	+TotEng = -3371.0135 KinEng = 655.6766 Temp = 302.7054
	+PotEng = -4026.6900 E_bond = 0.6724 E_angle = 0.9161
	+E_dihed = 0.2479 E_impro = 0.0000 E_vdwl = 808.3090
	+E_coul = 14675.3252 E_long = -19512.1606 Press = 1080.5991
	+Volume = 10656.4564
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.08991 7.5327e-07
	- 4 0.944922 0
	- 5 0.999919 5.34098e-06
	- 6 109.47 0.000593889
	----------------- Step 5000 ----- CPU = 13.4210 (sec) ----------------
	-TotEng = -3367.0094 KinEng = 658.1186 Temp = 303.8328
	-PotEng = -4025.1279 E_bond = 0.3682 E_angle = 2.5047
	-E_dihed = 0.6767 E_impro = 0.0000 E_vdwl = 751.4991
	-E_coul = 14646.3794 E_long = -19426.5560 Press = -324.1128
	-Volume = 10884.9370
	+ 2 1.09 1.16691e-07
	+ 4 0.945002 0
	+ 5 1 4.05557e-06
	+ 6 109.47 0.000387944
	+---------------- Step 5000 ----- CPU = 15.4922 (sec) ----------------
	+TotEng = -3397.2891 KinEng = 620.6703 Temp = 286.5441
	+PotEng = -4017.9594 E_bond = 0.3173 E_angle = 2.4182
	+E_dihed = 0.5160 E_impro = 0.0000 E_vdwl = 785.9697
	+E_coul = 14704.1222 E_long = -19511.3029 Press = 273.1344
	+Volume = 10905.7013
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.08999 3.6602e-07
	- 4 0.94499 9.99201e-16
	- 5 0.99999 4.42136e-06
	- 6 109.47 0.000419496
	----------------- Step 10000 ----- CPU = 26.5586 (sec) ----------------
	-TotEng = -3304.7302 KinEng = 669.1837 Temp = 308.9412
	-PotEng = -3973.9139 E_bond = 0.5112 E_angle = 4.2009
	-E_dihed = 0.1893 E_impro = 0.0000 E_vdwl = 769.4051
	-E_coul = 14673.6410 E_long = -19421.8614 Press = -21.8893
	-Volume = 11213.1347
	+ 2 1.08994 1.64381e-06
	+ 4 0.94495 0
	+ 5 0.999949 1.06989e-05
	+ 6 109.47 0.000910004
	+---------------- Step 10000 ----- CPU = 30.7965 (sec) ----------------
	+TotEng = -3353.2012 KinEng = 647.0957 Temp = 298.7438
	+PotEng = -4000.2969 E_bond = 0.0882 E_angle = 3.9950
	+E_dihed = 0.2601 E_impro = 0.0000 E_vdwl = 711.6234
	+E_coul = 14794.2911 E_long = -19510.5548 Press = -975.6212
	+Volume = 10962.9108
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09003 6.55285e-06
	- 4 0.945025 0
	- 5 1.00003 1.46379e-05
	- 6 109.47 0.0011569
	----------------- Step 15000 ----- CPU = 39.7869 (sec) ----------------
	-TotEng = -3377.9439 KinEng = 657.0820 Temp = 303.3542
	-PotEng = -4035.0260 E_bond = 0.2575 E_angle = 2.6867
	-E_dihed = 1.5389 E_impro = 0.0000 E_vdwl = 713.1342
	-E_coul = 14670.9711 E_long = -19423.6143 Press = -1251.2358
	-Volume = 10857.8825
	+ 2 1.09008 1.86073e-06
	+ 4 0.945068 0
	+ 5 1.00007 8.89863e-06
	+ 6 109.47 0.000816047
	+---------------- Step 15000 ----- CPU = 46.5743 (sec) ----------------
	+TotEng = -3375.0022 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4009.7416 E_bond = 0.1649 E_angle = 3.9474
	+E_dihed = 0.5600 E_impro = 0.0000 E_vdwl = 770.5225
	+E_coul = 14727.6263 E_long = -19512.5628 Press = -190.2936
	+Volume = 11012.7669
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.09016 1.66282e-07
	- 4 0.94514 0
	- 5 1.00015 3.86277e-06
	- 6 109.47 0.000394832
	----------------- Step 20000 ----- CPU = 52.7587 (sec) ----------------
	-TotEng = -3309.5894 KinEng = 655.1364 Temp = 302.4560
	-PotEng = -3964.7258 E_bond = 0.6983 E_angle = 2.5896
	-E_dihed = 0.4510 E_impro = 0.0000 E_vdwl = 776.7621
	-E_coul = 14677.9050 E_long = -19423.1317 Press = 712.2255
	-Volume = 10813.9634
	+ 2 1.09004 3.16251e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.08834e-05
	+ 6 109.47 0.000869397
	+---------------- Step 20000 ----- CPU = 62.2314 (sec) ----------------
	+TotEng = -3305.3239 KinEng = 637.3817 Temp = 294.2592
	+PotEng = -3942.7057 E_bond = 0.9438 E_angle = 3.1662
	+E_dihed = 1.2728 E_impro = 0.0000 E_vdwl = 746.2285
	+E_coul = 14815.0488 E_long = -19509.3657 Press = -61.2623
	+Volume = 10938.2476
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.08988 7.93707e-08
	- 4 0.944898 0
	- 5 0.999893 4.16719e-06
	- 6 109.47 0.00036787
	----------------- Step 25000 ----- CPU = 66.3857 (sec) ----------------
	-TotEng = -3320.8625 KinEng = 617.6993 Temp = 285.1724
	-PotEng = -3938.5618 E_bond = 1.3638 E_angle = 3.7712
	-E_dihed = 1.2324 E_impro = 0.0000 E_vdwl = 776.2210
	-E_coul = 14702.3542 E_long = -19423.5044 Press = 611.0249
	-Volume = 11020.3734
	+ 2 1.08998 1.75947e-06
	+ 4 0.944984 0
	+ 5 0.999983 1.04349e-05
	+ 6 109.47 0.00100037
	+---------------- Step 25000 ----- CPU = 77.8304 (sec) ----------------
	+TotEng = -3378.8569 KinEng = 637.2787 Temp = 294.2116
	+PotEng = -4016.1356 E_bond = 1.2232 E_angle = 2.3117
	+E_dihed = 1.0807 E_impro = 0.0000 E_vdwl = 776.1811
	+E_coul = 14713.5032 E_long = -19510.4355 Press = -445.7392
	+Volume = 11251.0246
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.09 1.32126e-06
	- 4 0.944999 0
	- 5 1 9.88385e-06
	- 6 109.47 0.00103492
	----------------- Step 30000 ----- CPU = 81.0223 (sec) ----------------
	-TotEng = -3369.1702 KinEng = 638.4798 Temp = 294.7662
	-PotEng = -4007.6500 E_bond = 0.0932 E_angle = 4.5196
	-E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 818.0536
	-E_coul = 14593.6983 E_long = -19424.8246 Press = 1205.5251
	-Volume = 10827.5407
	+ 2 1.08997 1.00059e-06
	+ 4 0.944971 0
	+ 5 0.99997 6.25831e-06
	+ 6 109.47 0.000500862
	+---------------- Step 30000 ----- CPU = 95.0376 (sec) ----------------
	+TotEng = -3328.5389 KinEng = 635.0403 Temp = 293.1783
	+PotEng = -3963.5792 E_bond = 0.1137 E_angle = 5.3151
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 770.6840
	+E_coul = 14768.6674 E_long = -19509.1395 Press = -23.5172
	+Volume = 11283.1327
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08998 1.19804e-06
	- 4 0.944979 0
	- 5 0.999979 8.97123e-06
	- 6 109.47 0.00076058
	----------------- Step 35000 ----- CPU = 95.1717 (sec) ----------------
	-TotEng = -3379.7162 KinEng = 655.2712 Temp = 302.5182
	-PotEng = -4034.9874 E_bond = 1.6378 E_angle = 3.8656
	-E_dihed = 2.1845 E_impro = 0.0000 E_vdwl = 747.3162
	-E_coul = 14634.1493 E_long = -19424.1408 Press = -981.4141
	-Volume = 11080.3273
	+ 2 1.09005 6.61995e-07
	+ 4 0.945039 0
	+ 5 1.00004 4.25046e-06
	+ 6 109.47 0.000356489
	+---------------- Step 35000 ----- CPU = 112.0709 (sec) ----------------
	+TotEng = -3368.4411 KinEng = 649.6135 Temp = 299.9062
	+PotEng = -4018.0546 E_bond = 1.1349 E_angle = 3.6812
	+E_dihed = 0.1828 E_impro = 0.0000 E_vdwl = 787.3432
	+E_coul = 14701.5667 E_long = -19511.9634 Press = 257.7123
	+Volume = 10988.2184
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08987 2.64143e-06
	- 4 0.944884 0
	- 5 0.999878 8.6399e-06
	- 6 109.47 0.000867962
	----------------- Step 40000 ----- CPU = 108.8957 (sec) ----------------
	-TotEng = -3301.4324 KinEng = 679.4211 Temp = 313.6675
	-PotEng = -3980.8536 E_bond = 0.0007 E_angle = 2.7551
	-E_dihed = 1.3061 E_impro = 0.0000 E_vdwl = 857.1750
	-E_coul = 14580.5319 E_long = -19422.6223 Press = 1780.1079
	-Volume = 11086.3104
	+ 2 1.09001 3.49842e-06
	+ 4 0.945004 0
	+ 5 1.00001 1.45157e-05
	+ 6 109.47 0.000787296
	+---------------- Step 40000 ----- CPU = 129.0809 (sec) ----------------
	+TotEng = -3364.5836 KinEng = 658.3412 Temp = 303.9355
	+PotEng = -4022.9247 E_bond = 0.5020 E_angle = 3.7303
	+E_dihed = 1.4728 E_impro = 0.0000 E_vdwl = 778.2012
	+E_coul = 14705.7570 E_long = -19512.5882 Press = 533.1673
	+Volume = 10677.3422
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08977 9.47121e-07
	- 4 0.944799 0
	- 5 0.999789 5.32752e-06
	- 6 109.47 0.000413831
	----------------- Step 45000 ----- CPU = 123.5844 (sec) ----------------
	-TotEng = -3346.3883 KinEng = 639.6528 Temp = 295.3077
	-PotEng = -3986.0411 E_bond = 0.2229 E_angle = 9.9131
	-E_dihed = 0.8806 E_impro = 0.0000 E_vdwl = 816.8732
	-E_coul = 14610.1287 E_long = -19424.0597 Press = 1179.3073
	-Volume = 10740.1899
	+ 2 1.09002 1.30825e-06
	+ 4 0.94502 0
	+ 5 1.00002 6.40943e-06
	+ 6 109.47 0.00058672
	+---------------- Step 45000 ----- CPU = 145.9834 (sec) ----------------
	+TotEng = -3340.3859 KinEng = 652.0009 Temp = 301.0084
	+PotEng = -3992.3869 E_bond = 1.2376 E_angle = 2.8734
	+E_dihed = 0.1264 E_impro = 0.0000 E_vdwl = 754.6586
	+E_coul = 14761.1078 E_long = -19512.3907 Press = -73.9869
	+Volume = 10785.6085
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08987 2.41891e-06
	- 4 0.944891 0
	- 5 0.999884 5.52272e-06
	- 6 109.47 0.000479081
	----------------- Step 50000 ----- CPU = 138.7269 (sec) ----------------
	-TotEng = -3300.0229 KinEng = 659.8000 Temp = 304.6091
	-PotEng = -3959.8229 E_bond = 0.2121 E_angle = 7.9928
	-E_dihed = 1.6730 E_impro = 0.0000 E_vdwl = 740.0120
	-E_coul = 14711.1622 E_long = -19420.8751 Press = -472.9828
	-Volume = 11091.3912
	+ 2 1.09001 8.84108e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.02348e-06
	+ 6 109.47 0.000473291
	+---------------- Step 50000 ----- CPU = 163.1848 (sec) ----------------
	+TotEng = -3328.9077 KinEng = 655.4982 Temp = 302.6230
	+PotEng = -3984.4059 E_bond = 0.9214 E_angle = 5.8033
	+E_dihed = 0.1574 E_impro = 0.0000 E_vdwl = 819.8576
	+E_coul = 14702.3622 E_long = -19513.5077 Press = 1438.4696
	+Volume = 10885.5741
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09003 9.10601e-07
	- 4 0.945029 0
	- 5 1.00003 7.30943e-06
	- 6 109.47 0.000649002
	----------------- Step 55000 ----- CPU = 152.8587 (sec) ----------------
	-TotEng = -3389.9097 KinEng = 646.3473 Temp = 298.3983
	-PotEng = -4036.2570 E_bond = 1.9621 E_angle = 6.0600
	-E_dihed = 0.1418 E_impro = 0.0000 E_vdwl = 800.3762
	-E_coul = 14577.6848 E_long = -19422.4819 Press = 56.0359
	-Volume = 10944.0113
	+ 2 1.08997 2.96419e-06
	+ 4 0.944975 0
	+ 5 0.999973 5.95482e-06
	+ 6 109.47 0.000621854
	+---------------- Step 55000 ----- CPU = 180.4265 (sec) ----------------
	+TotEng = -3378.2283 KinEng = 663.0962 Temp = 306.1308
	+PotEng = -4041.3244 E_bond = 0.4524 E_angle = 0.8487
	+E_dihed = 0.4312 E_impro = 0.0000 E_vdwl = 753.6032
	+E_coul = 14715.6582 E_long = -19512.3180 Press = -530.5626
	+Volume = 10851.4543
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.08996 1.76955e-06
	- 4 0.944962 0
	- 5 0.999962 8.41814e-06
	- 6 109.47 0.000648387
	----------------- Step 60000 ----- CPU = 167.8223 (sec) ----------------
	-TotEng = -3345.5731 KinEng = 638.1403 Temp = 294.6094
	-PotEng = -3983.7134 E_bond = 0.5224 E_angle = 7.1337
	-E_dihed = 0.7286 E_impro = 0.0000 E_vdwl = 790.7349
	-E_coul = 14641.8039 E_long = -19424.6369 Press = 570.5380
	-Volume = 11046.0948
	+ 2 1.0899 8.72362e-07
	+ 4 0.944911 0
	+ 5 0.999907 3.77517e-06
	+ 6 109.47 0.000384255
	+---------------- Step 60000 ----- CPU = 197.6162 (sec) ----------------
	+TotEng = -3383.4320 KinEng = 652.8343 Temp = 301.3932
	+PotEng = -4036.2664 E_bond = 0.8477 E_angle = 4.2891
	+E_dihed = 0.2475 E_impro = 0.0000 E_vdwl = 796.4487
	+E_coul = 14674.7215 E_long = -19512.8208 Press = 249.3436
	+Volume = 10968.1202
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09001 5.0978e-06
	- 4 0.945012 0
	- 5 1.00001 8.82249e-06
	- 6 109.47 0.000708388
	----------------- Step 65000 ----- CPU = 181.8721 (sec) ----------------
	-TotEng = -3338.3430 KinEng = 675.3683 Temp = 311.7964
	-PotEng = -4013.7113 E_bond = 0.2003 E_angle = 6.6438
	-E_dihed = 0.5156 E_impro = 0.0000 E_vdwl = 750.8357
	-E_coul = 14653.7412 E_long = -19425.6478 Press = -143.5476
	-Volume = 10733.4739
	+ 2 1.08989 3.59017e-06
	+ 4 0.944904 0
	+ 5 0.999896 9.65934e-06
	+ 6 109.47 0.000982048
	+---------------- Step 65000 ----- CPU = 215.0092 (sec) ----------------
	+TotEng = -3371.3817 KinEng = 638.9704 Temp = 294.9927
	+PotEng = -4010.3521 E_bond = 0.5107 E_angle = 2.9775
	+E_dihed = 0.4888 E_impro = 0.0000 E_vdwl = 783.6030
	+E_coul = 14712.0976 E_long = -19510.0297 Press = 176.2623
	+Volume = 11031.5386
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09009 9.76773e-07
	- 4 0.945074 0
	- 5 1.00008 6.28085e-06
	- 6 109.47 0.000512372
	----------------- Step 70000 ----- CPU = 196.2415 (sec) ----------------
	-TotEng = -3403.1704 KinEng = 619.3378 Temp = 285.9289
	-PotEng = -4022.5082 E_bond = 1.1459 E_angle = 5.2650
	-E_dihed = 0.1639 E_impro = 0.0000 E_vdwl = 810.9295
	-E_coul = 14583.8403 E_long = -19423.8527 Press = 244.1105
	-Volume = 11144.0274
	+ 2 1.08993 6.01376e-07
	+ 4 0.944935 0
	+ 5 0.999932 3.83762e-06
	+ 6 109.47 0.000456032
	+---------------- Step 70000 ----- CPU = 232.2865 (sec) ----------------
	+TotEng = -3431.4339 KinEng = 639.5764 Temp = 295.2724
	+PotEng = -4071.0103 E_bond = 0.4670 E_angle = 4.7290
	+E_dihed = 0.2452 E_impro = 0.0000 E_vdwl = 776.1376
	+E_coul = 14660.0248 E_long = -19512.6139 Press = -210.5534
	+Volume = 10912.7477
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08991 8.54878e-07
	- 4 0.944923 0
	- 5 0.999918 4.97387e-06
	- 6 109.47 0.000488545
	----------------- Step 75000 ----- CPU = 210.4388 (sec) ----------------
	-TotEng = -3412.7652 KinEng = 622.7862 Temp = 287.5209
	-PotEng = -4035.5514 E_bond = 0.4715 E_angle = 4.1039
	-E_dihed = 1.8224 E_impro = 0.0000 E_vdwl = 760.9222
	-E_coul = 14623.3207 E_long = -19426.1921 Press = -226.1948
	-Volume = 10907.6145
	+ 2 1.08989 6.11709e-07
	+ 4 0.944901 0
	+ 5 0.999896 3.89425e-06
	+ 6 109.47 0.000438982
	+---------------- Step 75000 ----- CPU = 249.1906 (sec) ----------------
	+TotEng = -3400.8257 KinEng = 635.1926 Temp = 293.2486
	+PotEng = -4036.0183 E_bond = 0.6852 E_angle = 4.4556
	+E_dihed = 1.3601 E_impro = 0.0000 E_vdwl = 787.5797
	+E_coul = 14682.8947 E_long = -19512.9936 Press = 97.7090
	+Volume = 11096.5196
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.08979 4.01122e-07
	- 4 0.944822 0
	- 5 0.999812 4.07019e-06
	- 6 109.47 0.000433517
	----------------- Step 80000 ----- CPU = 224.9706 (sec) ----------------
	-TotEng = -3321.9037 KinEng = 632.6400 Temp = 292.0701
	-PotEng = -3954.5437 E_bond = 0.2372 E_angle = 6.6562
	-E_dihed = 0.1589 E_impro = 0.0000 E_vdwl = 805.7304
	-E_coul = 14653.3100 E_long = -19420.6365 Press = 798.8204
	-Volume = 11019.6709
	+ 2 1.09016 4.7194e-06
	+ 4 0.945139 0
	+ 5 1.00015 8.41451e-06
	+ 6 109.47 0.000796936
	+---------------- Step 80000 ----- CPU = 266.1977 (sec) ----------------
	+TotEng = -3353.2894 KinEng = 646.5855 Temp = 298.5083
	+PotEng = -3999.8748 E_bond = 1.9573 E_angle = 4.2704
	+E_dihed = 1.2505 E_impro = 0.0000 E_vdwl = 720.1205
	+E_coul = 14783.4796 E_long = -19510.9531 Press = -932.9852
	+Volume = 10962.8642
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09004 1.50125e-06
	- 4 0.945032 0
	- 5 1.00003 7.74274e-06
	- 6 109.47 0.000736443
	----------------- Step 85000 ----- CPU = 239.7284 (sec) ----------------
	-TotEng = -3327.5249 KinEng = 674.3297 Temp = 311.3169
	-PotEng = -4001.8546 E_bond = 1.8228 E_angle = 4.8734
	-E_dihed = 0.9654 E_impro = 0.0000 E_vdwl = 706.0917
	-E_coul = 14708.5880 E_long = -19424.1960 Press = -1220.1913
	-Volume = 11015.2082
	+ 2 1.08993 6.70224e-07
	+ 4 0.944942 0
	+ 5 0.999939 5.56685e-06
	+ 6 109.47 0.00040591
	+---------------- Step 85000 ----- CPU = 282.8139 (sec) ----------------
	+TotEng = -3382.4529 KinEng = 630.1106 Temp = 290.9024
	+PotEng = -4012.5635 E_bond = 0.1977 E_angle = 3.7242
	+E_dihed = 0.3789 E_impro = 0.0000 E_vdwl = 724.5138
	+E_coul = 14768.5916 E_long = -19509.9696 Press = -1443.1402
	+Volume = 11185.6646
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.08992 1.46764e-07
	- 4 0.944931 0
	- 5 0.999927 4.23949e-06
	- 6 109.47 0.000370094
	----------------- Step 90000 ----- CPU = 253.9001 (sec) ----------------
	-TotEng = -3422.8357 KinEng = 595.5166 Temp = 274.9314
	-PotEng = -4018.3523 E_bond = 0.1492 E_angle = 3.0575
	-E_dihed = 0.1449 E_impro = 0.0000 E_vdwl = 796.9992
	-E_coul = 14606.5490 E_long = -19425.2521 Press = 117.6579
	-Volume = 11093.4745
	+ 2 1.09006 2.06574e-06
	+ 4 0.945058 0
	+ 5 1.00006 6.66194e-06
	+ 6 109.47 0.000609314
	+---------------- Step 90000 ----- CPU = 299.3212 (sec) ----------------
	+TotEng = -3404.7912 KinEng = 652.9085 Temp = 301.4274
	+PotEng = -4057.6997 E_bond = 0.0976 E_angle = 3.6948
	+E_dihed = 0.3424 E_impro = 0.0000 E_vdwl = 797.6886
	+E_coul = 14652.1613 E_long = -19511.6845 Press = 336.1002
	+Volume = 10932.8638
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.09013 2.55999e-06
	- 4 0.945113 0
	- 5 1.00012 8.6285e-06
	- 6 109.47 0.00102411
	----------------- Step 95000 ----- CPU = 267.7683 (sec) ----------------
	-TotEng = -3408.3083 KinEng = 637.2485 Temp = 294.1977
	-PotEng = -4045.5568 E_bond = 0.7850 E_angle = 6.6793
	-E_dihed = 1.1911 E_impro = 0.0000 E_vdwl = 808.0179
	-E_coul = 14563.0767 E_long = -19425.3069 Press = -231.7341
	-Volume = 11220.4986
	+ 2 1.09001 4.63326e-07
	+ 4 0.945007 0
	+ 5 1.00001 4.53606e-06
	+ 6 109.47 0.000359815
	+---------------- Step 95000 ----- CPU = 316.0690 (sec) ----------------
	+TotEng = -3369.7267 KinEng = 628.6288 Temp = 290.2182
	+PotEng = -3998.3554 E_bond = 0.0167 E_angle = 2.7403
	+E_dihed = 0.0450 E_impro = 0.0000 E_vdwl = 788.2342
	+E_coul = 14724.6480 E_long = -19514.0396 Press = 241.0936
	+Volume = 11052.1964
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.08994 6.18296e-07
	- 4 0.94495 0
	- 5 0.999948 5.0433e-06
	- 6 109.47 0.000496404
	----------------- Step 100000 ----- CPU = 281.8910 (sec) ----------------
	-TotEng = -3323.1320 KinEng = 645.6243 Temp = 298.0646
	-PotEng = -3968.7563 E_bond = 2.2660 E_angle = 6.0670
	-E_dihed = 0.4837 E_impro = 0.0000 E_vdwl = 766.6265
	-E_coul = 14679.9421 E_long = -19424.1416 Press = 229.1437
	-Volume = 10837.9615
	+ 2 1.09013 2.57947e-06
	+ 4 0.945117 0
	+ 5 1.00012 6.34093e-06
	+ 6 109.47 0.000508259
	+---------------- Step 100000 ----- CPU = 332.8984 (sec) ----------------
	+TotEng = -3373.5686 KinEng = 640.2886 Temp = 295.6012
	+PotEng = -4013.8572 E_bond = 0.1762 E_angle = 3.2351
	+E_dihed = 1.9328 E_impro = 0.0000 E_vdwl = 738.1254
	+E_coul = 14752.5030 E_long = -19509.8298 Press = -819.2435
	+Volume = 11000.2126
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.09 3.00078e-06
	- 4 0.945002 0
	- 5 1 9.0261e-06
	- 6 109.47 0.000714369
	----------------- Step 105000 ----- CPU = 295.5946 (sec) ----------------
	-TotEng = -3330.2460 KinEng = 674.0250 Temp = 311.1763
	-PotEng = -4004.2710 E_bond = 1.2080 E_angle = 2.4633
	-E_dihed = 0.1941 E_impro = 0.0000 E_vdwl = 731.3228
	-E_coul = 14682.8391 E_long = -19422.2983 Press = -661.3098
	-Volume = 10980.9073
	+ 2 1.08998 5.04982e-07
	+ 4 0.944985 0
	+ 5 0.999985 4.71999e-06
	+ 6 109.47 0.000385072
	+---------------- Step 105000 ----- CPU = 349.7049 (sec) ----------------
	+TotEng = -3329.8698 KinEng = 671.5793 Temp = 310.0471
	+PotEng = -4001.4491 E_bond = 0.2036 E_angle = 1.7652
	+E_dihed = 1.0761 E_impro = 0.0000 E_vdwl = 741.7362
	+E_coul = 14764.4901 E_long = -19510.7202 Press = -367.4487
	+Volume = 10914.2346
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.08994 4.50645e-06
	- 4 0.944945 0
	- 5 0.999948 1.51624e-05
	- 6 109.47 0.00124596
	----------------- Step 110000 ----- CPU = 309.2507 (sec) ----------------
	-TotEng = -3376.9283 KinEng = 657.5228 Temp = 303.5577
	-PotEng = -4034.4510 E_bond = 0.2162 E_angle = 3.1596
	-E_dihed = 0.4532 E_impro = 0.0000 E_vdwl = 764.9996
	-E_coul = 14618.0849 E_long = -19421.3645 Press = -289.4118
	-Volume = 10887.1876
	+ 2 1.09022 7.64171e-06
	+ 4 0.945194 0
	+ 5 1.0002 1.50723e-05
	+ 6 109.47 0.00112379
	+---------------- Step 110000 ----- CPU = 366.6443 (sec) ----------------
	+TotEng = -3343.6953 KinEng = 684.5343 Temp = 316.0281
	+PotEng = -4028.2295 E_bond = 0.2815 E_angle = 5.3275
	+E_dihed = 0.2886 E_impro = 0.0000 E_vdwl = 754.6691
	+E_coul = 14722.3530 E_long = -19511.1492 Press = -745.4725
	+Volume = 10941.4517
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.08991 1.82336e-06
	- 4 0.944921 0
	- 5 0.999917 7.07411e-06
	- 6 109.47 0.00072341
	----------------- Step 115000 ----- CPU = 326.5442 (sec) ----------------
	-TotEng = -3399.3976 KinEng = 655.9347 Temp = 302.8245
	-PotEng = -4055.3323 E_bond = 0.3356 E_angle = 1.9301
	-E_dihed = 0.1305 E_impro = 0.0000 E_vdwl = 773.9684
	-E_coul = 14590.6943 E_long = -19422.3913 Press = -169.8635
	-Volume = 10948.4820
	+ 2 1.09004 1.68656e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.69742e-06
	+ 6 109.47 0.000552822
	+---------------- Step 115000 ----- CPU = 383.6664 (sec) ----------------
	+TotEng = -3284.5221 KinEng = 628.9685 Temp = 290.3751
	+PotEng = -3913.4906 E_bond = 0.8680 E_angle = 8.0183
	+E_dihed = 1.2967 E_impro = 0.0000 E_vdwl = 717.9661
	+E_coul = 14871.1382 E_long = -19512.7779 Press = -871.5790
	+Volume = 11262.8944
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08995 1.16738e-06
	- 4 0.944956 0
	- 5 0.999955 1.00636e-05
	- 6 109.47 0.000878242
	----------------- Step 120000 ----- CPU = 341.0552 (sec) ----------------
	-TotEng = -3347.5869 KinEng = 653.4675 Temp = 301.6855
	-PotEng = -4001.0544 E_bond = 0.0287 E_angle = 3.3017
	-E_dihed = 0.1558 E_impro = 0.0000 E_vdwl = 736.5257
	-E_coul = 14681.8959 E_long = -19422.9623 Press = -308.5610
	-Volume = 10795.9143
	+ 2 1.09002 2.51126e-07
	+ 4 0.945018 0
	+ 5 1.00002 3.97181e-06
	+ 6 109.47 0.000372215
	+---------------- Step 120000 ----- CPU = 400.7003 (sec) ----------------
	+TotEng = -3420.0976 KinEng = 629.6622 Temp = 290.6954
	+PotEng = -4049.7598 E_bond = 0.7673 E_angle = 4.0931
	+E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 793.2688
	+E_coul = 14661.3432 E_long = -19510.5664 Press = 54.1763
	+Volume = 10898.1399
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09 5.28614e-07
	- 4 0.945004 1.11022e-15
	- 5 1 4.5562e-06
	- 6 109.47 0.000506476
	----------------- Step 125000 ----- CPU = 355.5420 (sec) ----------------
	-TotEng = -3333.1647 KinEng = 629.8483 Temp = 290.7813
	-PotEng = -3963.0131 E_bond = 0.6199 E_angle = 4.4037
	-E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 733.8974
	-E_coul = 14720.6448 E_long = -19423.9439 Press = -273.7091
	-Volume = 10875.4127
	+ 2 1.08992 1.9666e-06
	+ 4 0.944933 0
	+ 5 0.99993 1.14579e-05
	+ 6 109.47 0.00112649
	+---------------- Step 125000 ----- CPU = 417.5921 (sec) ----------------
	+TotEng = -3344.8601 KinEng = 664.9613 Temp = 306.9918
	+PotEng = -4009.8214 E_bond = 0.2687 E_angle = 3.9016
	+E_dihed = 0.3025 E_impro = 0.0000 E_vdwl = 821.2973
	+E_coul = 14675.5203 E_long = -19511.1117 Press = 851.1867
	+Volume = 11032.9837
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.08999 8.84055e-07
	- 4 0.94499 0
	- 5 0.99999 7.92794e-06
	- 6 109.47 0.000834904
	----------------- Step 130000 ----- CPU = 368.5380 (sec) ----------------
	-TotEng = -3368.3788 KinEng = 643.6382 Temp = 297.1476
	-PotEng = -4012.0169 E_bond = 0.4339 E_angle = 4.0493
	-E_dihed = 0.6161 E_impro = 0.0000 E_vdwl = 767.6054
	-E_coul = 14639.8243 E_long = -19424.5459 Press = -56.4722
	-Volume = 10998.3136
	+ 2 1.09 4.31605e-07
	+ 4 0.944999 0
	+ 5 1 4.10334e-06
	+ 6 109.47 0.000360378
	+---------------- Step 130000 ----- CPU = 433.2573 (sec) ----------------
	+TotEng = -3317.0472 KinEng = 666.8142 Temp = 307.8473
	+PotEng = -3983.8613 E_bond = 0.5737 E_angle = 2.2814
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 785.5579
	+E_coul = 14737.9620 E_long = -19511.6786 Press = 275.7891
	+Volume = 11050.2582
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.08999 1.69287e-06
	- 4 0.944995 0
	- 5 0.999996 6.6005e-06
	- 6 109.47 0.000522444
	----------------- Step 135000 ----- CPU = 381.6156 (sec) ----------------
	-TotEng = -3334.8612 KinEng = 666.4732 Temp = 307.6898
	-PotEng = -4001.3344 E_bond = 0.3300 E_angle = 3.1775
	-E_dihed = 0.2569 E_impro = 0.0000 E_vdwl = 714.5043
	-E_coul = 14706.2542 E_long = -19425.8572 Press = -1012.6053
	-Volume = 10876.9170
	+ 2 1.08993 1.0324e-07
	+ 4 0.944938 0
	+ 5 0.999936 4.00168e-06
	+ 6 109.47 0.000381482
	+---------------- Step 135000 ----- CPU = 448.8157 (sec) ----------------
	+TotEng = -3356.9234 KinEng = 639.7787 Temp = 295.3658
	+PotEng = -3996.7021 E_bond = 0.1589 E_angle = 3.6455
	+E_dihed = 1.5565 E_impro = 0.0000 E_vdwl = 768.0773
	+E_coul = 14743.8738 E_long = -19514.0141 Press = 334.2211
	+Volume = 10812.5171
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.08992 2.31393e-07
	- 4 0.944934 0
	- 5 0.999932 4.50331e-06
	- 6 109.47 0.000408565
	----------------- Step 140000 ----- CPU = 394.5980 (sec) ----------------
	-TotEng = -3375.6025 KinEng = 631.5875 Temp = 291.5842
	-PotEng = -4007.1899 E_bond = 0.3895 E_angle = 5.4111
	-E_dihed = 1.9716 E_impro = 0.0000 E_vdwl = 771.5605
	-E_coul = 14637.1707 E_long = -19423.6935 Press = -277.8988
	-Volume = 11097.7234
	+ 2 1.08996 3.54364e-06
	+ 4 0.944971 0
	+ 5 0.999968 8.45291e-06
	+ 6 109.47 0.000834713
	+---------------- Step 140000 ----- CPU = 464.5419 (sec) ----------------
	+TotEng = -3417.3886 KinEng = 625.0661 Temp = 288.5735
	+PotEng = -4042.4547 E_bond = 0.1323 E_angle = 5.9527
	+E_dihed = 0.1083 E_impro = 0.0000 E_vdwl = 833.3873
	+E_coul = 14632.6978 E_long = -19514.7331 Press = 638.0896
	+Volume = 11001.0612
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08998 1.44825e-06
	- 4 0.944983 0
	- 5 0.999982 5.39756e-06
	- 6 109.47 0.000465416
	----------------- Step 145000 ----- CPU = 408.2877 (sec) ----------------
	-TotEng = -3316.4671 KinEng = 657.2682 Temp = 303.4402
	-PotEng = -3973.7353 E_bond = 0.4904 E_angle = 2.1151
	-E_dihed = 3.5178 E_impro = 0.0000 E_vdwl = 795.0871
	-E_coul = 14649.3575 E_long = -19424.3032 Press = 1056.4997
	-Volume = 10861.8800
	+ 2 1.08987 2.52369e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.64735e-06
	+ 6 109.47 0.000540758
	+---------------- Step 145000 ----- CPU = 479.4872 (sec) ----------------
	+TotEng = -3401.1257 KinEng = 647.8002 Temp = 299.0691
	+PotEng = -4048.9260 E_bond = 0.0038 E_angle = 3.9682
	+E_dihed = 0.0784 E_impro = 0.0000 E_vdwl = 839.2913
	+E_coul = 14619.3126 E_long = -19511.5804 Press = 942.3687
	+Volume = 10959.3654
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09003 2.29048e-06
	- 4 0.945027 0
	- 5 1.00003 6.02665e-06
	- 6 109.47 0.000444986
	----------------- Step 150000 ----- CPU = 421.2975 (sec) ----------------
	-TotEng = -3374.2097 KinEng = 606.6252 Temp = 280.0599
	-PotEng = -3980.8349 E_bond = 0.9950 E_angle = 5.0302
	-E_dihed = 0.9271 E_impro = 0.0000 E_vdwl = 835.2522
	-E_coul = 14601.0847 E_long = -19424.1241 Press = 1800.2130
	-Volume = 10730.2408
	+ 2 1.09006 5.05664e-06
	+ 4 0.945052 0
	+ 5 1.00006 1.293e-05
	+ 6 109.47 0.0010291
	+---------------- Step 150000 ----- CPU = 494.5589 (sec) ----------------
	+TotEng = -3355.8660 KinEng = 632.9666 Temp = 292.2209
	+PotEng = -3988.8325 E_bond = 1.1202 E_angle = 5.4144
	+E_dihed = 0.5518 E_impro = 0.0000 E_vdwl = 768.2961
	+E_coul = 14746.7920 E_long = -19511.0070 Press = -213.0377
	+Volume = 11016.1851
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.08996 1.0058e-06
	- 4 0.944963 0
	- 5 0.999962 5.05448e-06
	- 6 109.47 0.000426555
	----------------- Step 155000 ----- CPU = 435.9858 (sec) ----------------
	-TotEng = -3324.7409 KinEng = 638.6693 Temp = 294.8537
	-PotEng = -3963.4102 E_bond = 1.1055 E_angle = 8.3802
	-E_dihed = 0.7497 E_impro = 0.0000 E_vdwl = 787.7007
	-E_coul = 14662.2931 E_long = -19423.6395 Press = 784.6157
	-Volume = 11021.5533
	+ 2 1.08998 7.34001e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.89451e-06
	+ 6 109.47 0.000459302
	+---------------- Step 155000 ----- CPU = 511.6860 (sec) ----------------
	+TotEng = -3381.8726 KinEng = 616.5167 Temp = 284.6265
	+PotEng = -3998.3894 E_bond = 0.8030 E_angle = 4.3553
	+E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 767.7159
	+E_coul = 14739.1812 E_long = -19510.5310 Press = 87.2769
	+Volume = 10919.4180
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.09 1.3348e-06
	- 4 0.945 0
	- 5 1 8.91401e-06
	- 6 109.47 0.000579254
	----------------- Step 160000 ----- CPU = 450.3253 (sec) ----------------
	-TotEng = -3357.4589 KinEng = 649.9316 Temp = 300.0531
	-PotEng = -4007.3904 E_bond = 0.9339 E_angle = 3.0445
	-E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 766.9415
	-E_coul = 14646.9151 E_long = -19425.7941 Press = -223.9221
	-Volume = 10980.6345
	+ 2 1.08994 3.32403e-06
	+ 4 0.944948 0
	+ 5 0.999945 1.50659e-05
	+ 6 109.47 0.00111724
	+---------------- Step 160000 ----- CPU = 528.2212 (sec) ----------------
	+TotEng = -3296.9420 KinEng = 696.4698 Temp = 321.5383
	+PotEng = -3993.4118 E_bond = 0.7596 E_angle = 4.0995
	+E_dihed = 1.7638 E_impro = 0.0000 E_vdwl = 727.1386
	+E_coul = 14784.8983 E_long = -19512.0717 Press = -622.7612
	+Volume = 10918.5435
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.0901 5.65219e-07
	- 4 0.945089 0
	- 5 1.00009 6.15989e-06
	- 6 109.47 0.000529016
	----------------- Step 165000 ----- CPU = 464.6172 (sec) ----------------
	-TotEng = -3271.7288 KinEng = 686.6664 Temp = 317.0124
	-PotEng = -3958.3953 E_bond = 0.6570 E_angle = 3.9499
	-E_dihed = 1.6839 E_impro = 0.0000 E_vdwl = 787.0412
	-E_coul = 14672.8185 E_long = -19424.5457 Press = 738.2271
	-Volume = 10979.3147
	+ 2 1.09017 8.56109e-07
	+ 4 0.945145 0
	+ 5 1.00015 8.97022e-06
	+ 6 109.47 0.000828983
	+---------------- Step 165000 ----- CPU = 545.2619 (sec) ----------------
	+TotEng = -3353.1062 KinEng = 653.1302 Temp = 301.5298
	+PotEng = -4006.2364 E_bond = 0.9080 E_angle = 4.2412
	+E_dihed = 0.8002 E_impro = 0.0000 E_vdwl = 773.2348
	+E_coul = 14726.0121 E_long = -19511.4327 Press = -221.5327
	+Volume = 11089.0012
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09 1.55018e-06
	- 4 0.945004 0
	- 5 1 6.37754e-06
	- 6 109.47 0.000607328
	----------------- Step 170000 ----- CPU = 478.7845 (sec) ----------------
	-TotEng = -3356.8028 KinEng = 625.8245 Temp = 288.9236
	-PotEng = -3982.6273 E_bond = 1.5435 E_angle = 5.9769
	-E_dihed = 0.6372 E_impro = 0.0000 E_vdwl = 780.9653
	-E_coul = 14652.6684 E_long = -19424.4186 Press = 146.4277
	-Volume = 11103.7562
	+ 2 1.09012 7.76656e-08
	+ 4 0.9451 0
	+ 5 1.00011 3.52511e-06
	+ 6 109.47 0.00035189
	+---------------- Step 170000 ----- CPU = 562.4239 (sec) ----------------
	+TotEng = -3437.9764 KinEng = 618.9946 Temp = 285.7704
	+PotEng = -4056.9710 E_bond = 0.2887 E_angle = 3.1143
	+E_dihed = 1.4985 E_impro = 0.0000 E_vdwl = 717.4619
	+E_coul = 14731.0049 E_long = -19510.3393 Press = -1613.7841
	+Volume = 10949.8432
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.08995 2.12416e-06
	- 4 0.944953 0
	- 5 0.999951 1.0609e-05
	- 6 109.47 0.000784167
	----------------- Step 175000 ----- CPU = 493.8142 (sec) ----------------
	-TotEng = -3344.7965 KinEng = 678.4075 Temp = 313.1995
	-PotEng = -4023.2040 E_bond = 1.0614 E_angle = 6.5348
	-E_dihed = 1.2840 E_impro = 0.0000 E_vdwl = 775.4137
	-E_coul = 14618.0333 E_long = -19425.5313 Press = 82.0269
	-Volume = 11076.1239
	+ 2 1.09 3.78958e-06
	+ 4 0.945002 0
	+ 5 1 7.0714e-06
	+ 6 109.47 0.000609983
	+---------------- Step 175000 ----- CPU = 579.2729 (sec) ----------------
	+TotEng = -3358.8415 KinEng = 664.5103 Temp = 306.7836
	+PotEng = -4023.3518 E_bond = 1.7314 E_angle = 4.8238
	+E_dihed = 2.6318 E_impro = 0.0000 E_vdwl = 775.2502
	+E_coul = 14698.3433 E_long = -19506.1323 Press = -313.4391
	+Volume = 11078.6247
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09015 3.6915e-07
	- 4 0.945131 0
	- 5 1.00014 3.70693e-06
	- 6 109.47 0.000341397
	----------------- Step 180000 ----- CPU = 508.2129 (sec) ----------------
	-TotEng = -3378.8152 KinEng = 614.9815 Temp = 283.9177
	-PotEng = -3993.7967 E_bond = 0.1318 E_angle = 5.9294
	-E_dihed = 0.9737 E_impro = 0.0000 E_vdwl = 753.2660
	-E_coul = 14669.4947 E_long = -19423.5924 Press = -377.7532
	-Volume = 11013.6192
	+ 2 1.08995 8.72771e-07
	+ 4 0.944957 0
	+ 5 0.999955 6.65685e-06
	+ 6 109.47 0.000439247
	+---------------- Step 180000 ----- CPU = 596.0401 (sec) ----------------
	+TotEng = -3333.1916 KinEng = 643.5697 Temp = 297.1160
	+PotEng = -3976.7613 E_bond = 1.9385 E_angle = 3.0059
	+E_dihed = 1.0222 E_impro = 0.0000 E_vdwl = 771.5606
	+E_coul = 14758.8353 E_long = -19513.1237 Press = 55.1479
	+Volume = 11197.4867
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08979 4.43105e-06
	- 4 0.944819 0
	- 5 0.99981 1.09725e-05
	- 6 109.47 0.00082123
	----------------- Step 185000 ----- CPU = 522.5301 (sec) ----------------
	-TotEng = -3411.7401 KinEng = 596.4609 Temp = 275.3673
	-PotEng = -4008.2010 E_bond = 0.7635 E_angle = 4.2480
	-E_dihed = 0.3035 E_impro = 0.0000 E_vdwl = 769.3404
	-E_coul = 14640.3100 E_long = -19423.1663 Press = 78.5078
	-Volume = 10917.7691
	+ 2 1.08989 2.0052e-06
	+ 4 0.944909 0
	+ 5 0.999904 7.59828e-06
	+ 6 109.47 0.000628969
	+---------------- Step 185000 ----- CPU = 612.9252 (sec) ----------------
	+TotEng = -3357.8358 KinEng = 643.1984 Temp = 296.9446
	+PotEng = -4001.0342 E_bond = 0.0168 E_angle = 3.6566
	+E_dihed = 0.6860 E_impro = 0.0000 E_vdwl = 806.7641
	+E_coul = 14698.3534 E_long = -19510.5111 Press = 838.8344
	+Volume = 10950.1690
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09008 5.4698e-07
	- 4 0.945068 0
	- 5 1.00007 4.38155e-06
	- 6 109.47 0.000404145
	----------------- Step 190000 ----- CPU = 536.6864 (sec) ----------------
	-TotEng = -3384.8559 KinEng = 642.1923 Temp = 296.4801
	-PotEng = -4027.0481 E_bond = 1.9860 E_angle = 5.3846
	-E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 795.4604
	-E_coul = 14592.9130 E_long = -19423.8935 Press = 98.2005
	-Volume = 10834.1162
	+ 2 1.08991 9.32209e-07
	+ 4 0.94492 0
	+ 5 0.999916 5.60512e-06
	+ 6 109.47 0.000508052
	+---------------- Step 190000 ----- CPU = 629.6683 (sec) ----------------
	+TotEng = -3419.1495 KinEng = 612.8269 Temp = 282.9230
	+PotEng = -4031.9763 E_bond = 0.3588 E_angle = 3.6487
	+E_dihed = 0.2641 E_impro = 0.0000 E_vdwl = 756.5502
	+E_coul = 14718.7316 E_long = -19511.5298 Press = -890.2534
	+Volume = 11103.7764
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09003 3.59244e-07
	- 4 0.945023 0
	- 5 1.00002 3.82866e-06
	- 6 109.47 0.000432298
	----------------- Step 195000 ----- CPU = 550.6758 (sec) ----------------
	-TotEng = -3369.4419 KinEng = 612.0219 Temp = 282.5514
	-PotEng = -3981.4638 E_bond = 0.3500 E_angle = 2.6546
	-E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 741.0743
	-E_coul = 14700.0123 E_long = -19425.9600 Press = -540.2176
	-Volume = 11115.4759
	+ 2 1.08991 3.07379e-07
	+ 4 0.944918 0
	+ 5 0.999914 4.13258e-06
	+ 6 109.47 0.000400219
	+---------------- Step 195000 ----- CPU = 646.4967 (sec) ----------------
	+TotEng = -3335.5009 KinEng = 675.3413 Temp = 311.7840
	+PotEng = -4010.8422 E_bond = 0.0666 E_angle = 5.9266
	+E_dihed = 2.0243 E_impro = 0.0000 E_vdwl = 815.0282
	+E_coul = 14677.9432 E_long = -19511.8312 Press = 1196.1663
	+Volume = 10726.2703
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09007 1.24136e-07
	- 4 0.945058 0
	- 5 1.00006 3.76752e-06
	- 6 109.47 0.00036046
	----------------- Step 200000 ----- CPU = 564.5244 (sec) ----------------
	-TotEng = -3368.2201 KinEng = 606.6655 Temp = 280.0785
	-PotEng = -3974.8856 E_bond = 0.6393 E_angle = 3.8740
	-E_dihed = 0.3755 E_impro = 0.0000 E_vdwl = 739.5022
	-E_coul = 14704.9519 E_long = -19424.2285 Press = -779.2284
	-Volume = 11175.5620
	+ 2 1.08999 3.3115e-06
	+ 4 0.94499 0
	+ 5 0.999991 7.32347e-06
	+ 6 109.47 0.000647549
	+---------------- Step 200000 ----- CPU = 663.3624 (sec) ----------------
	+TotEng = -3300.6847 KinEng = 668.3190 Temp = 308.5420
	+PotEng = -3969.0037 E_bond = 0.4844 E_angle = 5.5956
	+E_dihed = 0.7765 E_impro = 0.0000 E_vdwl = 719.7492
	+E_coul = 14815.9534 E_long = -19511.5628 Press = -596.0286
	+Volume = 10919.5678
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.0899 3.10023e-06
	- 4 0.944914 0
	- 5 0.99991 5.25185e-06
	- 6 109.47 0.000563387
	----------------- Step 205000 ----- CPU = 578.5575 (sec) ----------------
	-TotEng = -3407.5870 KinEng = 626.2247 Temp = 289.1084
	-PotEng = -4033.8117 E_bond = 0.5671 E_angle = 4.9589
	-E_dihed = 0.6503 E_impro = 0.0000 E_vdwl = 792.0938
	-E_coul = 14591.1328 E_long = -19423.2146 Press = 149.6075
	-Volume = 10936.8430
	+ 2 1.09 2.81024e-06
	+ 4 0.944997 0
	+ 5 1 1.07654e-05
	+ 6 109.47 0.00121095
	+---------------- Step 205000 ----- CPU = 680.3285 (sec) ----------------
	+TotEng = -3312.0295 KinEng = 643.5258 Temp = 297.0957
	+PotEng = -3955.5553 E_bond = 0.3085 E_angle = 4.3343
	+E_dihed = 0.4721 E_impro = 0.0000 E_vdwl = 745.2796
	+E_coul = 14808.1889 E_long = -19514.1386 Press = -79.6444
	+Volume = 10916.2105
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.08972 4.54156e-07
	- 4 0.944754 0
	- 5 0.99974 4.26657e-06
	- 6 109.47 0.000372409
	----------------- Step 210000 ----- CPU = 593.2220 (sec) ----------------
	-TotEng = -3315.6591 KinEng = 633.8042 Temp = 292.6076
	-PotEng = -3949.4632 E_bond = 0.0550 E_angle = 4.0835
	-E_dihed = 0.2309 E_impro = 0.0000 E_vdwl = 768.9512
	-E_coul = 14700.3592 E_long = -19423.1431 Press = 549.4020
	-Volume = 10923.2484
	+ 2 1.09002 3.13349e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.03549e-06
	+ 6 109.47 0.000638552
	+---------------- Step 210000 ----- CPU = 697.3880 (sec) ----------------
	+TotEng = -3346.1631 KinEng = 641.9804 Temp = 296.3823
	+PotEng = -3988.1435 E_bond = 0.6268 E_angle = 3.9551
	+E_dihed = 2.6175 E_impro = 0.0000 E_vdwl = 740.1601
	+E_coul = 14775.0876 E_long = -19510.5907 Press = -309.3427
	+Volume = 10937.2124
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.09015 8.18956e-07
	- 4 0.94513 0
	- 5 1.00014 6.58715e-06
	- 6 109.47 0.000530662
	----------------- Step 215000 ----- CPU = 607.9017 (sec) ----------------
	-TotEng = -3348.3285 KinEng = 671.8358 Temp = 310.1656
	-PotEng = -4020.1643 E_bond = 0.7842 E_angle = 3.7877
	-E_dihed = 1.3570 E_impro = 0.0000 E_vdwl = 722.4017
	-E_coul = 14675.0650 E_long = -19423.5599 Press = -829.7519
	-Volume = 10658.5334
	+ 2 1.08992 3.02027e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.92211e-06
	+ 6 109.47 0.000418437
	+---------------- Step 215000 ----- CPU = 714.5373 (sec) ----------------
	+TotEng = -3378.9223 KinEng = 618.6503 Temp = 285.6115
	+PotEng = -3997.5725 E_bond = 0.3729 E_angle = 5.1600
	+E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 800.6910
	+E_coul = 14706.2526 E_long = -19510.1749 Press = 693.5429
	+Volume = 11021.7680
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.08986 1.75083e-06
	- 4 0.944881 0
	- 5 0.999876 1.01563e-05
	- 6 109.47 0.00136193
	----------------- Step 220000 ----- CPU = 622.3182 (sec) ----------------
	-TotEng = -3336.4331 KinEng = 674.7573 Temp = 311.5143
	-PotEng = -4011.1903 E_bond = 0.5746 E_angle = 3.1131
	-E_dihed = 1.0737 E_impro = 0.0000 E_vdwl = 781.4743
	-E_coul = 14625.7551 E_long = -19423.1811 Press = 19.2920
	-Volume = 10982.9195
	+ 2 1.09003 4.36421e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.19759e-06
	+ 6 109.47 0.000386422
	+---------------- Step 220000 ----- CPU = 731.8926 (sec) ----------------
	+TotEng = -3289.7780 KinEng = 686.1284 Temp = 316.7640
	+PotEng = -3975.9064 E_bond = 0.2292 E_angle = 5.0022
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 730.9466
	+E_coul = 14797.9823 E_long = -19511.4735 Press = -666.4237
	+Volume = 11160.2184
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09003 4.87518e-07
	- 4 0.945029 0
	- 5 1.00003 4.63552e-06
	- 6 109.47 0.000443515
	----------------- Step 225000 ----- CPU = 636.3538 (sec) ----------------
	-TotEng = -3321.9569 KinEng = 645.3232 Temp = 297.9256
	-PotEng = -3967.2802 E_bond = 0.1524 E_angle = 1.6991
	-E_dihed = 0.3986 E_impro = 0.0000 E_vdwl = 752.8422
	-E_coul = 14703.6794 E_long = -19426.0518 Press = 141.2741
	-Volume = 11027.2727
	+ 2 1.08991 1.71101e-06
	+ 4 0.94492 0
	+ 5 0.999916 7.25987e-06
	+ 6 109.47 0.000558929
	+---------------- Step 225000 ----- CPU = 748.9705 (sec) ----------------
	+TotEng = -3376.2788 KinEng = 657.2388 Temp = 303.4266
	+PotEng = -4033.5177 E_bond = 0.1140 E_angle = 3.0364
	+E_dihed = 0.1067 E_impro = 0.0000 E_vdwl = 846.6649
	+E_coul = 14628.7095 E_long = -19512.1491 Press = 924.7643
	+Volume = 11217.3270
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08991 1.63749e-06
	- 4 0.944926 0
	- 5 0.999922 5.59503e-06
	- 6 109.47 0.000458562
	----------------- Step 230000 ----- CPU = 650.6052 (sec) ----------------
	-TotEng = -3346.8437 KinEng = 640.3805 Temp = 295.6437
	-PotEng = -3987.2242 E_bond = 0.4993 E_angle = 3.1500
	-E_dihed = 0.9622 E_impro = 0.0000 E_vdwl = 831.2181
	-E_coul = 14600.8298 E_long = -19423.8836 Press = 790.7127
	-Volume = 11275.4734
	+ 2 1.08994 2.83312e-07
	+ 4 0.944948 0
	+ 5 0.999946 4.97586e-06
	+ 6 109.47 0.000424647
	+---------------- Step 230000 ----- CPU = 766.1984 (sec) ----------------
	+TotEng = -3345.5506 KinEng = 668.9781 Temp = 308.8463
	+PotEng = -4014.5287 E_bond = 0.1349 E_angle = 2.3630
	+E_dihed = 0.1876 E_impro = 0.0000 E_vdwl = 731.2273
	+E_coul = 14762.3999 E_long = -19510.8414 Press = -853.7569
	+Volume = 10996.8828
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08993 7.70971e-07
	- 4 0.94494 1.77636e-15
	- 5 0.999939 7.25555e-06
	- 6 109.47 0.000573413
	----------------- Step 235000 ----- CPU = 665.2234 (sec) ----------------
	-TotEng = -3359.5620 KinEng = 663.3836 Temp = 306.2635
	-PotEng = -4022.9455 E_bond = 0.6365 E_angle = 4.1221
	-E_dihed = 0.4453 E_impro = 0.0000 E_vdwl = 765.5045
	-E_coul = 14631.3427 E_long = -19424.9966 Press = -334.3567
	-Volume = 11089.9983
	+ 2 1.08994 8.5225e-07
	+ 4 0.944952 0
	+ 5 0.99995 8.39018e-06
	+ 6 109.47 0.00069453
	+---------------- Step 235000 ----- CPU = 783.3973 (sec) ----------------
	+TotEng = -3318.5746 KinEng = 673.0842 Temp = 310.7419
	+PotEng = -3991.6589 E_bond = 1.1039 E_angle = 2.4564
	+E_dihed = 0.2128 E_impro = 0.0000 E_vdwl = 721.9958
	+E_coul = 14794.5584 E_long = -19511.9861 Press = -992.2632
	+Volume = 11104.4920
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09002 2.96297e-07
	- 4 0.945016 0
	- 5 1.00002 4.99319e-06
	- 6 109.47 0.000485689
	----------------- Step 240000 ----- CPU = 679.6190 (sec) ----------------
	-TotEng = -3362.4162 KinEng = 647.6714 Temp = 299.0096
	-PotEng = -4010.0876 E_bond = 1.4519 E_angle = 2.5452
	-E_dihed = 1.1934 E_impro = 0.0000 E_vdwl = 759.3343
	-E_coul = 14650.6863 E_long = -19425.2987 Press = -51.5821
	-Volume = 10972.7491
	+ 2 1.08998 1.90485e-06
	+ 4 0.944986 0
	+ 5 0.999986 7.70553e-06
	+ 6 109.47 0.000763395
	+---------------- Step 240000 ----- CPU = 800.3143 (sec) ----------------
	+TotEng = -3340.6692 KinEng = 636.8987 Temp = 294.0362
	+PotEng = -3977.5680 E_bond = 0.5325 E_angle = 2.7338
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 710.6384
	+E_coul = 14821.9437 E_long = -19513.6871 Press = -1078.6760
	+Volume = 10935.4366
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08998 2.60779e-07
	- 4 0.944983 0
	- 5 0.999983 4.3588e-06
	- 6 109.47 0.000381878
	----------------- Step 245000 ----- CPU = 693.6417 (sec) ----------------
	-TotEng = -3367.3356 KinEng = 635.4447 Temp = 293.3649
	-PotEng = -4002.7803 E_bond = 0.9045 E_angle = 6.0785
	-E_dihed = 0.2995 E_impro = 0.0000 E_vdwl = 768.1057
	-E_coul = 14647.1116 E_long = -19425.2802 Press = 537.9255
	-Volume = 10769.5087
	+ 2 1.09002 8.28487e-07
	+ 4 0.945018 0
	+ 5 1.00002 7.43569e-06
	+ 6 109.47 0.000672992
	+---------------- Step 245000 ----- CPU = 817.8267 (sec) ----------------
	+TotEng = -3359.0188 KinEng = 636.5906 Temp = 293.8940
	+PotEng = -3995.6094 E_bond = 0.3770 E_angle = 2.4285
	+E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 786.0912
	+E_coul = 14723.0241 E_long = -19508.4843 Press = 146.3068
	+Volume = 11000.2401
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.08996 2.20595e-06
	- 4 0.944956 0
	- 5 0.99996 1.05466e-05
	- 6 109.47 0.00100664
	----------------- Step 250000 ----- CPU = 707.3498 (sec) ----------------
	-TotEng = -3347.8394 KinEng = 654.6917 Temp = 302.2507
	-PotEng = -4002.5311 E_bond = 0.3812 E_angle = 3.7870
	-E_dihed = 0.1802 E_impro = 0.0000 E_vdwl = 833.9813
	-E_coul = 14585.6864 E_long = -19426.5472 Press = 1198.8835
	-Volume = 10914.3417
	+ 2 1.09011 7.86841e-07
	+ 4 0.945097 0
	+ 5 1.0001 5.99079e-06
	+ 6 109.47 0.000599695
	+---------------- Step 250000 ----- CPU = 834.6626 (sec) ----------------
	+TotEng = -3306.1216 KinEng = 654.4601 Temp = 302.1438
	+PotEng = -3960.5817 E_bond = 0.0652 E_angle = 2.7902
	+E_dihed = 0.5687 E_impro = 0.0000 E_vdwl = 774.4579
	+E_coul = 14771.5395 E_long = -19510.0031 Press = 614.4735
	+Volume = 11044.7025
	SHAKE stats (type/ave/delta) on step 255000
	- 2 1.0899 1.56285e-06
	- 4 0.944914 0
	- 5 0.99991 4.29285e-06
	- 6 109.47 0.000474725
	----------------- Step 255000 ----- CPU = 720.2913 (sec) ----------------
	-TotEng = -3287.5389 KinEng = 673.3965 Temp = 310.8861
	-PotEng = -3960.9354 E_bond = 0.4095 E_angle = 3.4508
	-E_dihed = 2.2445 E_impro = 0.0000 E_vdwl = 777.9654
	-E_coul = 14679.5775 E_long = -19424.5831 Press = 892.5834
	-Volume = 10733.1404
	+ 2 1.09 1.98754e-06
	+ 4 0.945003 0
	+ 5 1 6.59113e-06
	+ 6 109.47 0.000661247
	+---------------- Step 255000 ----- CPU = 850.2363 (sec) ----------------
	+TotEng = -3323.0012 KinEng = 676.7354 Temp = 312.4276
	+PotEng = -3999.7367 E_bond = 0.2865 E_angle = 3.0364
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 751.4255
	+E_coul = 14755.4340 E_long = -19510.8719 Press = -428.1260
	+Volume = 10900.7920
	SHAKE stats (type/ave/delta) on step 260000
	- 2 1.0899 2.39285e-06
	- 4 0.944914 0
	- 5 0.999909 1.31447e-05
	- 6 109.47 0.00102741
	----------------- Step 260000 ----- CPU = 733.3543 (sec) ----------------
	-TotEng = -3308.2644 KinEng = 637.2134 Temp = 294.1815
	-PotEng = -3945.4779 E_bond = 0.7004 E_angle = 4.7143
	-E_dihed = 1.1539 E_impro = 0.0000 E_vdwl = 754.9067
	-E_coul = 14713.1319 E_long = -19420.0852 Press = -148.4686
	-Volume = 11088.7758
	+ 2 1.09001 1.85913e-06
	+ 4 0.945007 0
	+ 5 1.00001 6.45621e-06
	+ 6 109.47 0.000713545
	+---------------- Step 260000 ----- CPU = 866.0390 (sec) ----------------
	+TotEng = -3351.2206 KinEng = 640.0097 Temp = 295.4724
	+PotEng = -3991.2302 E_bond = 0.4156 E_angle = 5.3551
	+E_dihed = 0.3383 E_impro = 0.0000 E_vdwl = 812.2610
	+E_coul = 14703.3165 E_long = -19512.9167 Press = 1073.5822
	+Volume = 10889.1580
	SHAKE stats (type/ave/delta) on step 265000
	- 2 1.09016 6.42304e-06
	- 4 0.945138 0
	- 5 1.00015 1.209e-05
	- 6 109.47 0.00125078
	----------------- Step 265000 ----- CPU = 746.2983 (sec) ----------------
	-TotEng = -3333.7438 KinEng = 676.1184 Temp = 312.1427
	-PotEng = -4009.8622 E_bond = 0.1596 E_angle = 2.0843
	-E_dihed = 0.1300 E_impro = 0.0000 E_vdwl = 745.2285
	-E_coul = 14666.4723 E_long = -19423.9370 Press = -489.6098
	-Volume = 10944.7009
	+ 2 1.09002 2.9274e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.46104e-06
	+ 6 109.47 0.000685486
	+---------------- Step 265000 ----- CPU = 881.6759 (sec) ----------------
	+TotEng = -3348.9054 KinEng = 657.0725 Temp = 303.3498
	+PotEng = -4005.9779 E_bond = 1.0278 E_angle = 4.0307
	+E_dihed = 0.6831 E_impro = 0.0000 E_vdwl = 783.0839
	+E_coul = 14714.4843 E_long = -19509.2877 Press = 600.5071
	+Volume = 10918.2729
	SHAKE stats (type/ave/delta) on step 270000
	- 2 1.08985 1.24893e-06
	- 4 0.94487 0
	- 5 0.999864 6.20117e-06
	- 6 109.47 0.000543715
	----------------- Step 270000 ----- CPU = 759.3726 (sec) ----------------
	-TotEng = -3286.1862 KinEng = 658.3531 Temp = 303.9410
	-PotEng = -3944.5393 E_bond = 0.0078 E_angle = 5.5665
	-E_dihed = 1.8177 E_impro = 0.0000 E_vdwl = 769.6539
	-E_coul = 14700.7568 E_long = -19422.3419 Press = 928.5623
	-Volume = 10647.5888
	+ 2 1.08999 5.70551e-07
	+ 4 0.94499 0
	+ 5 0.999991 4.13334e-06
	+ 6 109.47 0.000370824
	+---------------- Step 270000 ----- CPU = 897.0224 (sec) ----------------
	+TotEng = -3323.0789 KinEng = 646.3566 Temp = 298.4026
	+PotEng = -3969.4355 E_bond = 0.2554 E_angle = 5.8283
	+E_dihed = 0.6522 E_impro = 0.0000 E_vdwl = 748.7898
	+E_coul = 14786.0243 E_long = -19510.9854 Press = -195.9490
	+Volume = 11046.7120
	SHAKE stats (type/ave/delta) on step 275000
	- 2 1.09 6.42522e-07
	- 4 0.945003 0
	- 5 1 4.53304e-06
	- 6 109.47 0.000390055
	----------------- Step 275000 ----- CPU = 772.5937 (sec) ----------------
	-TotEng = -3298.4228 KinEng = 666.6421 Temp = 307.7678
	-PotEng = -3965.0649 E_bond = 0.4264 E_angle = 5.5729
	-E_dihed = 1.1816 E_impro = 0.0000 E_vdwl = 725.9212
	-E_coul = 14727.3371 E_long = -19425.5040 Press = -1216.0912
	-Volume = 11407.7429
	+ 2 1.09007 5.2832e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.83014e-06
	+ 6 109.47 0.000376957
	+---------------- Step 275000 ----- CPU = 912.7092 (sec) ----------------
	+TotEng = -3312.0526 KinEng = 658.1700 Temp = 303.8565
	+PotEng = -3970.2226 E_bond = 0.2551 E_angle = 3.5246
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14750.8115 E_long = -19511.2261 Press = 671.2462
	+Volume = 11078.5899
	SHAKE stats (type/ave/delta) on step 280000
	- 2 1.09001 7.48893e-07
	- 4 0.945009 0
	- 5 1.00001 5.59293e-06
	- 6 109.47 0.000510291
	----------------- Step 280000 ----- CPU = 786.2795 (sec) ----------------
	-TotEng = -3322.3239 KinEng = 660.6655 Temp = 305.0086
	-PotEng = -3982.9895 E_bond = 2.1038 E_angle = 3.5420
	-E_dihed = 0.5793 E_impro = 0.0000 E_vdwl = 754.3665
	-E_coul = 14679.2307 E_long = -19422.8117 Press = -18.6922
	-Volume = 11001.9122
	+ 2 1.09006 3.10544e-06
	+ 4 0.945055 0
	+ 5 1.00006 1.08457e-05
	+ 6 109.47 0.000868875
	+---------------- Step 280000 ----- CPU = 929.4502 (sec) ----------------
	+TotEng = -3398.2937 KinEng = 609.1173 Temp = 281.2104
	+PotEng = -4007.4110 E_bond = 0.3429 E_angle = 2.3868
	+E_dihed = 0.2113 E_impro = 0.0000 E_vdwl = 820.6517
	+E_coul = 14678.6638 E_long = -19509.6675 Press = 930.0138
	+Volume = 10974.0804
	SHAKE stats (type/ave/delta) on step 285000
	- 2 1.09015 1.3193e-06
	- 4 0.945131 0
	- 5 1.00014 4.5379e-06
	- 6 109.47 0.000522307
	----------------- Step 285000 ----- CPU = 799.8702 (sec) ----------------
	-TotEng = -3370.6317 KinEng = 647.6780 Temp = 299.0127
	-PotEng = -4018.3097 E_bond = 1.4887 E_angle = 4.8756
	-E_dihed = 0.4294 E_impro = 0.0000 E_vdwl = 717.7238
	-E_coul = 14680.3674 E_long = -19423.1948 Press = -990.5482
	-Volume = 10764.1555
	+ 2 1.08987 2.6457e-06
	+ 4 0.944883 0
	+ 5 0.999878 8.03661e-06
	+ 6 109.47 0.000695007
	+---------------- Step 285000 ----- CPU = 946.3440 (sec) ----------------
	+TotEng = -3384.3120 KinEng = 651.3564 Temp = 300.7109
	+PotEng = -4035.6684 E_bond = 0.1865 E_angle = 1.6615
	+E_dihed = 0.5115 E_impro = 0.0000 E_vdwl = 736.9026
	+E_coul = 14736.4632 E_long = -19511.3937 Press = -1034.5370
	+Volume = 11022.3972
	SHAKE stats (type/ave/delta) on step 290000
	- 2 1.09017 9.10286e-07
	- 4 0.945145 0
	- 5 1.00015 4.90851e-06
	- 6 109.47 0.000402761
	----------------- Step 290000 ----- CPU = 813.5426 (sec) ----------------
	-TotEng = -3331.9387 KinEng = 659.1255 Temp = 304.2976
	-PotEng = -3991.0642 E_bond = 0.0762 E_angle = 7.0138
	-E_dihed = 0.7576 E_impro = 0.0000 E_vdwl = 779.6877
	-E_coul = 14645.8679 E_long = -19424.4674 Press = -196.4630
	-Volume = 11259.2116
	+ 2 1.09015 1.14126e-06
	+ 4 0.945127 0
	+ 5 1.00014 6.82178e-06
	+ 6 109.47 0.000698171
	+---------------- Step 290000 ----- CPU = 962.8132 (sec) ----------------
	+TotEng = -3332.2955 KinEng = 620.4546 Temp = 286.4445
	+PotEng = -3952.7500 E_bond = 0.5937 E_angle = 4.1426
	+E_dihed = 1.7007 E_impro = 0.0000 E_vdwl = 696.1062
	+E_coul = 14855.9956 E_long = -19511.2887 Press = -1236.5855
	+Volume = 11062.2758
	SHAKE stats (type/ave/delta) on step 295000
	- 2 1.08996 8.30155e-07
	- 4 0.944968 0
	- 5 0.999967 5.59981e-06
	- 6 109.47 0.000794501
	----------------- Step 295000 ----- CPU = 827.8183 (sec) ----------------
	-TotEng = -3366.4402 KinEng = 657.6451 Temp = 303.6142
	-PotEng = -4024.0853 E_bond = 0.8057 E_angle = 4.7255
	-E_dihed = 0.1999 E_impro = 0.0000 E_vdwl = 768.1397
	-E_coul = 14625.2581 E_long = -19423.2141 Press = -520.6622
	-Volume = 11033.3024
	+ 2 1.08997 3.67619e-06
	+ 4 0.944973 0
	+ 5 0.99997 1.04995e-05
	+ 6 109.47 0.000965328
	+---------------- Step 295000 ----- CPU = 979.6948 (sec) ----------------
	+TotEng = -3256.7481 KinEng = 661.4652 Temp = 305.3778
	+PotEng = -3918.2132 E_bond = 1.0636 E_angle = 2.4867
	+E_dihed = 1.1270 E_impro = 0.0000 E_vdwl = 730.3392
	+E_coul = 14859.2909 E_long = -19512.5207 Press = -70.1528
	+Volume = 11065.2333
	SHAKE stats (type/ave/delta) on step 300000
	- 2 1.09005 2.03477e-06
	- 4 0.945041 0
	- 5 1.00004 7.53399e-06
	- 6 109.47 0.000927262
	----------------- Step 300000 ----- CPU = 841.6336 (sec) ----------------
	-TotEng = -3343.8905 KinEng = 639.8471 Temp = 295.3974
	-PotEng = -3983.7376 E_bond = 2.2612 E_angle = 3.0993
	-E_dihed = 1.5324 E_impro = 0.0000 E_vdwl = 757.8990
	-E_coul = 14676.2016 E_long = -19424.7310 Press = -90.5897
	-Volume = 10759.1839
	+ 2 1.08998 8.09089e-07
	+ 4 0.944979 0
	+ 5 0.99998 5.70657e-06
	+ 6 109.47 0.000685174
	+---------------- Step 300000 ----- CPU = 996.3067 (sec) ----------------
	+TotEng = -3387.7020 KinEng = 635.4179 Temp = 293.3526
	+PotEng = -4023.1199 E_bond = 0.2331 E_angle = 4.2294
	+E_dihed = 0.3515 E_impro = 0.0000 E_vdwl = 800.0369
	+E_coul = 14682.5561 E_long = -19510.5269 Press = 532.8735
	+Volume = 10912.2964
	SHAKE stats (type/ave/delta) on step 305000
	- 2 1.09009 5.39966e-07
	- 4 0.945081 0
	- 5 1.00009 7.5038e-06
	- 6 109.47 0.000546481
	----------------- Step 305000 ----- CPU = 856.1617 (sec) ----------------
	-TotEng = -3303.7587 KinEng = 680.2045 Temp = 314.0291
	-PotEng = -3983.9632 E_bond = 1.2699 E_angle = 5.3445
	-E_dihed = 2.0766 E_impro = 0.0000 E_vdwl = 761.6066
	-E_coul = 14669.4176 E_long = -19423.6785 Press = 277.5992
	-Volume = 10745.2652
	+ 2 1.08994 1.50039e-06
	+ 4 0.944944 0
	+ 5 0.999942 4.6946e-06
	+ 6 109.47 0.000437557
	+---------------- Step 305000 ----- CPU = 1013.0146 (sec) ----------------
	+TotEng = -3325.7310 KinEng = 637.2271 Temp = 294.1878
	+PotEng = -3962.9582 E_bond = 0.0255 E_angle = 4.2143
	+E_dihed = 1.0860 E_impro = 0.0000 E_vdwl = 768.5151
	+E_coul = 14772.2463 E_long = -19509.0454 Press = 274.0375
	+Volume = 11012.2435
	SHAKE stats (type/ave/delta) on step 310000
	- 2 1.08991 5.08067e-06
	- 4 0.944927 0
	- 5 0.999921 1.0601e-05
	- 6 109.47 0.000802162
	----------------- Step 310000 ----- CPU = 870.0693 (sec) ----------------
	-TotEng = -3379.8763 KinEng = 685.3580 Temp = 316.4084
	-PotEng = -4065.2343 E_bond = 1.0356 E_angle = 2.9506
	-E_dihed = 0.1539 E_impro = 0.0000 E_vdwl = 823.9918
	-E_coul = 14531.9472 E_long = -19425.3134 Press = 805.4702
	-Volume = 10971.0150
	+ 2 1.09 9.51727e-07
	+ 4 0.944998 0
	+ 5 1 6.53716e-06
	+ 6 109.47 0.000653634
	+---------------- Step 310000 ----- CPU = 1029.5112 (sec) ----------------
	+TotEng = -3316.8573 KinEng = 659.4991 Temp = 304.4701
	+PotEng = -3976.3564 E_bond = 0.7672 E_angle = 2.9512
	+E_dihed = 0.0267 E_impro = 0.0000 E_vdwl = 736.2826
	+E_coul = 14796.3645 E_long = -19512.7487 Press = -242.1177
	+Volume = 10785.0379
	SHAKE stats (type/ave/delta) on step 315000
	- 2 1.08999 3.64082e-06
	- 4 0.944993 0
	- 5 0.999993 1.18224e-05
	- 6 109.47 0.000815624
	----------------- Step 315000 ----- CPU = 883.6354 (sec) ----------------
	-TotEng = -3406.9594 KinEng = 634.5240 Temp = 292.9399
	-PotEng = -4041.4834 E_bond = 0.3754 E_angle = 2.6054
	-E_dihed = 0.4364 E_impro = 0.0000 E_vdwl = 792.0932
	-E_coul = 14585.1214 E_long = -19422.1152 Press = 398.0680
	-Volume = 10746.7470
	+ 2 1.08996 3.65023e-06
	+ 4 0.944968 0
	+ 5 0.999967 1.06647e-05
	+ 6 109.47 0.000911396
	+---------------- Step 315000 ----- CPU = 1045.5465 (sec) ----------------
	+TotEng = -3405.1390 KinEng = 635.0359 Temp = 293.1762
	+PotEng = -4040.1749 E_bond = 0.1821 E_angle = 3.0462
	+E_dihed = 0.1545 E_impro = 0.0000 E_vdwl = 807.1509
	+E_coul = 14660.8761 E_long = -19511.5847 Press = 668.9048
	+Volume = 10867.8484
	SHAKE stats (type/ave/delta) on step 320000
	- 2 1.09001 4.06796e-07
	- 4 0.945006 0
	- 5 1.00001 4.60523e-06
	- 6 109.47 0.000403182
	----------------- Step 320000 ----- CPU = 898.0093 (sec) ----------------
	-TotEng = -3339.2624 KinEng = 668.8794 Temp = 308.8007
	-PotEng = -4008.1418 E_bond = 0.0804 E_angle = 4.3030
	-E_dihed = 0.4231 E_impro = 0.0000 E_vdwl = 825.3205
	-E_coul = 14586.0994 E_long = -19424.3682 Press = 835.5836
	-Volume = 11158.0547
	+ 2 1.09006 6.72442e-07
	+ 4 0.945055 0
	+ 5 1.00006 4.45972e-06
	+ 6 109.47 0.000437223
	+---------------- Step 320000 ----- CPU = 1061.7528 (sec) ----------------
	+TotEng = -3397.1039 KinEng = 623.8499 Temp = 288.0120
	+PotEng = -4020.9538 E_bond = 0.4950 E_angle = 4.3228
	+E_dihed = 0.2769 E_impro = 0.0000 E_vdwl = 750.7171
	+E_coul = 14734.2640 E_long = -19511.0298 Press = -559.7701
	+Volume = 10985.0244
	SHAKE stats (type/ave/delta) on step 325000
	- 2 1.08995 4.49891e-07
	- 4 0.944953 0
	- 5 0.999951 6.06318e-06
	- 6 109.47 0.000406907
	----------------- Step 325000 ----- CPU = 911.9063 (sec) ----------------
	-TotEng = -3285.9715 KinEng = 699.0452 Temp = 322.7273
	-PotEng = -3985.0167 E_bond = 0.6191 E_angle = 2.3884
	-E_dihed = 1.3109 E_impro = 0.0000 E_vdwl = 751.8455
	-E_coul = 14683.2370 E_long = -19424.4177 Press = -311.1772
	-Volume = 11166.3134
	+ 2 1.08992 2.70292e-06
	+ 4 0.944934 0
	+ 5 0.999931 1.52959e-05
	+ 6 109.47 0.00125836
	+---------------- Step 325000 ----- CPU = 1078.6698 (sec) ----------------
	+TotEng = -3308.5200 KinEng = 655.0608 Temp = 302.4211
	+PotEng = -3963.5808 E_bond = 0.9290 E_angle = 3.3162
	+E_dihed = 0.7250 E_impro = 0.0000 E_vdwl = 793.1479
	+E_coul = 14750.3455 E_long = -19512.0443 Press = 682.1301
	+Volume = 10992.3907
	SHAKE stats (type/ave/delta) on step 330000
	- 2 1.08997 1.13376e-06
	- 4 0.944975 0
	- 5 0.999971 1.2315e-05
	- 6 109.47 0.00109613
	----------------- Step 330000 ----- CPU = 925.9220 (sec) ----------------
	-TotEng = -3361.4410 KinEng = 661.3138 Temp = 305.3079
	-PotEng = -4022.7547 E_bond = 0.3778 E_angle = 4.9670
	-E_dihed = 0.4987 E_impro = 0.0000 E_vdwl = 818.5511
	-E_coul = 14576.7212 E_long = -19423.8705 Press = 529.8082
	-Volume = 11149.5560
	+ 2 1.09003 5.08815e-06
	+ 4 0.945035 0
	+ 5 1.00003 9.80196e-06
	+ 6 109.47 0.000961528
	+---------------- Step 330000 ----- CPU = 1095.7075 (sec) ----------------
	+TotEng = -3337.6762 KinEng = 686.9246 Temp = 317.1316
	+PotEng = -4024.6008 E_bond = 0.7107 E_angle = 4.4856
	+E_dihed = 0.8150 E_impro = 0.0000 E_vdwl = 777.4744
	+E_coul = 14703.6730 E_long = -19511.7594 Press = 65.4497
	+Volume = 10951.1988
	SHAKE stats (type/ave/delta) on step 335000
	- 2 1.08998 1.70748e-06
	- 4 0.944981 0
	- 5 0.99998 4.79929e-06
	- 6 109.47 0.000553061
	----------------- Step 335000 ----- CPU = 940.3517 (sec) ----------------
	-TotEng = -3270.9078 KinEng = 679.9893 Temp = 313.9298
	-PotEng = -3950.8971 E_bond = 0.3655 E_angle = 2.3129
	-E_dihed = 0.0471 E_impro = 0.0000 E_vdwl = 715.4335
	-E_coul = 14755.1204 E_long = -19424.1765 Press = -275.3930
	-Volume = 10919.2615
	+ 2 1.09002 4.75927e-07
	+ 4 0.945022 0
	+ 5 1.00002 6.28748e-06
	+ 6 109.47 0.000406518
	+---------------- Step 335000 ----- CPU = 1113.2925 (sec) ----------------
	+TotEng = -3349.0671 KinEng = 658.4231 Temp = 303.9734
	+PotEng = -4007.4902 E_bond = 0.2111 E_angle = 3.0474
	+E_dihed = 0.8635 E_impro = 0.0000 E_vdwl = 762.6000
	+E_coul = 14736.4077 E_long = -19510.6199 Press = -170.9823
	+Volume = 11015.7734
	SHAKE stats (type/ave/delta) on step 340000
	- 2 1.09005 3.56521e-06
	- 4 0.945047 0
	- 5 1.00005 1.15958e-05
	- 6 109.47 0.000950853
	----------------- Step 340000 ----- CPU = 954.4278 (sec) ----------------
	-TotEng = -3397.6994 KinEng = 586.2884 Temp = 270.6710
	-PotEng = -3983.9877 E_bond = 0.1408 E_angle = 4.0367
	-E_dihed = 1.3124 E_impro = 0.0000 E_vdwl = 740.3977
	-E_coul = 14693.5591 E_long = -19423.4344 Press = -331.3834
	-Volume = 10838.9085
	+ 2 1.09006 1.54529e-06
	+ 4 0.945053 0
	+ 5 1.00006 6.35565e-06
	+ 6 109.47 0.000585033
	+---------------- Step 340000 ----- CPU = 1130.4057 (sec) ----------------
	+TotEng = -3320.9854 KinEng = 664.7650 Temp = 306.9012
	+PotEng = -3985.7504 E_bond = 1.2952 E_angle = 3.0863
	+E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 751.6328
	+E_coul = 14770.7251 E_long = -19513.1428 Press = -150.7061
	+Volume = 10888.6457
	SHAKE stats (type/ave/delta) on step 345000
	- 2 1.0899 1.375e-06
	- 4 0.944916 0
	- 5 0.999912 7.13393e-06
	- 6 109.47 0.000688664
	----------------- Step 345000 ----- CPU = 967.9794 (sec) ----------------
	-TotEng = -3341.7842 KinEng = 661.1330 Temp = 305.2245
	-PotEng = -4002.9173 E_bond = 0.2310 E_angle = 5.9512
	-E_dihed = 0.2599 E_impro = 0.0000 E_vdwl = 763.9499
	-E_coul = 14649.4744 E_long = -19422.7838 Press = -67.4670
	-Volume = 10997.1784
	+ 2 1.08998 1.25595e-06
	+ 4 0.944978 0
	+ 5 0.999978 1.26829e-05
	+ 6 109.47 0.00101169
	+---------------- Step 345000 ----- CPU = 1147.3204 (sec) ----------------
	+TotEng = -3369.0750 KinEng = 645.8961 Temp = 298.1900
	+PotEng = -4014.9712 E_bond = 0.1772 E_angle = 4.0017
	+E_dihed = 0.0749 E_impro = 0.0000 E_vdwl = 807.9206
	+E_coul = 14683.1185 E_long = -19510.2641 Press = 898.8896
	+Volume = 10796.4514
	SHAKE stats (type/ave/delta) on step 350000
	- 2 1.08981 3.36224e-06
	- 4 0.944831 0
	- 5 0.999822 5.78744e-06
	- 6 109.47 0.000551741
	----------------- Step 350000 ----- CPU = 982.2219 (sec) ----------------
	-TotEng = -3325.9057 KinEng = 645.5769 Temp = 298.0427
	-PotEng = -3971.4826 E_bond = 0.3137 E_angle = 7.1740
	-E_dihed = 0.3488 E_impro = 0.0000 E_vdwl = 774.9491
	-E_coul = 14668.4528 E_long = -19422.7211 Press = 698.1351
	-Volume = 10938.3950
	+ 2 1.09002 1.25205e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.44259e-06
	+ 6 109.47 0.00082914
	+---------------- Step 350000 ----- CPU = 1164.0879 (sec) ----------------
	+TotEng = -3361.0942 KinEng = 647.0996 Temp = 298.7457
	+PotEng = -4008.1938 E_bond = 0.1787 E_angle = 2.3733
	+E_dihed = 0.2034 E_impro = 0.0000 E_vdwl = 742.3224
	+E_coul = 14760.2329 E_long = -19513.5045 Press = -567.6537
	+Volume = 11028.2807
	SHAKE stats (type/ave/delta) on step 355000
	- 2 1.09004 3.19808e-06
	- 4 0.945037 0
	- 5 1.00004 1.13945e-05
	- 6 109.47 0.00111503
	----------------- Step 355000 ----- CPU = 996.1721 (sec) ----------------
	-TotEng = -3388.7219 KinEng = 631.2230 Temp = 291.4159
	-PotEng = -4019.9449 E_bond = 0.0335 E_angle = 1.9123
	-E_dihed = 0.3291 E_impro = 0.0000 E_vdwl = 700.3259
	-E_coul = 14702.7395 E_long = -19425.2852 Press = -1626.6141
	-Volume = 11041.4494
	+ 2 1.09 1.80629e-07
	+ 4 0.945 0
	+ 5 1 4.26634e-06
	+ 6 109.47 0.000376597
	+---------------- Step 355000 ----- CPU = 1181.1096 (sec) ----------------
	+TotEng = -3326.4099 KinEng = 627.3566 Temp = 289.6309
	+PotEng = -3953.7666 E_bond = 0.4424 E_angle = 2.5909
	+E_dihed = 0.2023 E_impro = 0.0000 E_vdwl = 717.9700
	+E_coul = 14837.8167 E_long = -19512.7888 Press = -426.5091
	+Volume = 10852.4519
	SHAKE stats (type/ave/delta) on step 360000
	- 2 1.08997 9.65498e-07
	- 4 0.944975 0
	- 5 0.999974 6.2514e-06
	- 6 109.47 0.000596489
	----------------- Step 360000 ----- CPU = 1010.6942 (sec) ----------------
	-TotEng = -3366.3880 KinEng = 651.5460 Temp = 300.7984
	-PotEng = -4017.9340 E_bond = 0.0269 E_angle = 4.5577
	-E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 763.7455
	-E_coul = 14637.2807 E_long = -19423.7697 Press = -205.9024
	-Volume = 10935.3895
	+ 2 1.08985 2.82138e-07
	+ 4 0.944872 0
	+ 5 0.999865 4.91514e-06
	+ 6 109.47 0.000366172
	+---------------- Step 360000 ----- CPU = 1197.6848 (sec) ----------------
	+TotEng = -3285.9281 KinEng = 676.0248 Temp = 312.0995
	+PotEng = -3961.9529 E_bond = 0.0323 E_angle = 4.3240
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 734.3053
	+E_coul = 14809.5291 E_long = -19510.4797 Press = -584.8555
	+Volume = 11246.5807
	SHAKE stats (type/ave/delta) on step 365000
	- 2 1.09003 1.62868e-06
	- 4 0.945027 1.55431e-15
	- 5 1.00003 5.12272e-06
	- 6 109.47 0.000536875
	----------------- Step 365000 ----- CPU = 1025.1579 (sec) ----------------
	-TotEng = -3394.6641 KinEng = 610.7599 Temp = 281.9688
	-PotEng = -4005.4240 E_bond = 0.1743 E_angle = 2.9886
	-E_dihed = 0.0715 E_impro = 0.0000 E_vdwl = 754.9596
	-E_coul = 14663.1180 E_long = -19426.7361 Press = -259.9897
	-Volume = 10749.6855
	+ 2 1.08993 5.53595e-07
	+ 4 0.94494 0
	+ 5 0.999936 4.43332e-06
	+ 6 109.47 0.000426196
	+---------------- Step 365000 ----- CPU = 1214.7114 (sec) ----------------
	+TotEng = -3322.3216 KinEng = 634.5359 Temp = 292.9454
	+PotEng = -3956.8575 E_bond = 0.6183 E_angle = 1.8394
	+E_dihed = 0.0590 E_impro = 0.0000 E_vdwl = 766.0514
	+E_coul = 14784.9985 E_long = -19510.4240 Press = 213.2169
	+Volume = 11129.3278
	SHAKE stats (type/ave/delta) on step 370000
	- 2 1.09001 6.49168e-07
	- 4 0.945006 0
	- 5 1.00001 4.24464e-06
	- 6 109.47 0.000441619
	----------------- Step 370000 ----- CPU = 1039.0929 (sec) ----------------
	-TotEng = -3350.0960 KinEng = 624.5206 Temp = 288.3216
	-PotEng = -3974.6166 E_bond = 1.8115 E_angle = 4.4752
	-E_dihed = 0.1767 E_impro = 0.0000 E_vdwl = 783.6136
	-E_coul = 14658.9193 E_long = -19423.6128 Press = 396.2697
	-Volume = 10953.3489
	+ 2 1.09001 1.86559e-08
	+ 4 0.945009 0
	+ 5 1.00001 3.63256e-06
	+ 6 109.47 0.000379764
	+---------------- Step 370000 ----- CPU = 1231.8970 (sec) ----------------
	+TotEng = -3417.2311 KinEng = 623.6989 Temp = 287.9423
	+PotEng = -4040.9300 E_bond = 0.9286 E_angle = 3.5169
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 748.8815
	+E_coul = 14716.3405 E_long = -19511.6775 Press = -1140.3436
	+Volume = 11163.7208
	SHAKE stats (type/ave/delta) on step 375000
	- 2 1.08993 3.6728e-06
	- 4 0.94494 0
	- 5 0.999938 6.71868e-06
	- 6 109.47 0.000949787
	----------------- Step 375000 ----- CPU = 1052.9221 (sec) ----------------
	-TotEng = -3259.3804 KinEng = 681.8596 Temp = 314.7932
	-PotEng = -3941.2400 E_bond = 0.3335 E_angle = 5.3134
	-E_dihed = 0.2890 E_impro = 0.0000 E_vdwl = 752.3687
	-E_coul = 14721.5342 E_long = -19421.0789 Press = 751.1434
	-Volume = 10707.2303
	+ 2 1.09012 5.37509e-06
	+ 4 0.945099 0
	+ 5 1.00011 1.5414e-05
	+ 6 109.47 0.00142692
	+---------------- Step 375000 ----- CPU = 1249.0244 (sec) ----------------
	+TotEng = -3411.8905 KinEng = 631.8413 Temp = 291.7014
	+PotEng = -4043.7318 E_bond = 1.4021 E_angle = 2.6515
	+E_dihed = 0.6806 E_impro = 0.0000 E_vdwl = 765.9086
	+E_coul = 14693.6104 E_long = -19507.9849 Press = -238.9573
	+Volume = 10935.1682
	SHAKE stats (type/ave/delta) on step 380000
	- 2 1.08992 4.89686e-07
	- 4 0.944935 0
	- 5 0.999932 4.18497e-06
	- 6 109.47 0.000415401
	----------------- Step 380000 ----- CPU = 1065.7800 (sec) ----------------
	-TotEng = -3352.6221 KinEng = 663.4913 Temp = 306.3132
	-PotEng = -4016.1135 E_bond = 0.0445 E_angle = 7.9476
	-E_dihed = 0.0712 E_impro = 0.0000 E_vdwl = 783.8758
	-E_coul = 14616.6096 E_long = -19424.6621 Press = 287.5725
	-Volume = 10905.9593
	+ 2 1.09001 1.98723e-06
	+ 4 0.945012 0
	+ 5 1.00001 5.77043e-06
	+ 6 109.47 0.000567456
	+---------------- Step 380000 ----- CPU = 1265.0488 (sec) ----------------
	+TotEng = -3364.0226 KinEng = 631.3965 Temp = 291.4960
	+PotEng = -3995.4190 E_bond = 0.1004 E_angle = 4.7678
	+E_dihed = 0.1979 E_impro = 0.0000 E_vdwl = 757.8548
	+E_coul = 14754.2878 E_long = -19512.6276 Press = -452.6607
	+Volume = 11014.6187
	SHAKE stats (type/ave/delta) on step 385000
	- 2 1.08994 5.08309e-07
	- 4 0.944948 0
	- 5 0.999947 5.52528e-06
	- 6 109.47 0.000476888
	----------------- Step 385000 ----- CPU = 1078.5346 (sec) ----------------
	-TotEng = -3417.0640 KinEng = 630.8360 Temp = 291.2372
	-PotEng = -4047.8999 E_bond = 0.7004 E_angle = 2.2236
	-E_dihed = 0.1001 E_impro = 0.0000 E_vdwl = 770.1137
	-E_coul = 14599.1169 E_long = -19420.1547 Press = -366.5919
	-Volume = 10954.3382
	+ 2 1.09006 5.6377e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.21102e-06
	+ 6 109.47 0.000455656
	+---------------- Step 385000 ----- CPU = 1281.0245 (sec) ----------------
	+TotEng = -3426.5187 KinEng = 628.0758 Temp = 289.9629
	+PotEng = -4054.5944 E_bond = 0.2897 E_angle = 5.7805
	+E_dihed = 0.9449 E_impro = 0.0000 E_vdwl = 805.7324
	+E_coul = 14645.0303 E_long = -19512.3723 Press = 479.5937
	+Volume = 10816.3090
	SHAKE stats (type/ave/delta) on step 390000
	- 2 1.0899 5.76724e-07
	- 4 0.944914 0
	- 5 0.99991 4.30495e-06
	- 6 109.47 0.000382198
	----------------- Step 390000 ----- CPU = 1091.4227 (sec) ----------------
	-TotEng = -3391.3279 KinEng = 627.6511 Temp = 289.7669
	-PotEng = -4018.9790 E_bond = 0.3025 E_angle = 5.0992
	-E_dihed = 0.3330 E_impro = 0.0000 E_vdwl = 784.5610
	-E_coul = 14614.1256 E_long = -19423.4003 Press = 92.8064
	-Volume = 10958.5125
	+ 2 1.09018 1.62122e-06
	+ 4 0.945156 0
	+ 5 1.00017 8.02257e-06
	+ 6 109.47 0.00063293
	+---------------- Step 390000 ----- CPU = 1296.9506 (sec) ----------------
	+TotEng = -3384.2044 KinEng = 650.0462 Temp = 300.1060
	+PotEng = -4034.2506 E_bond = 0.7418 E_angle = 2.2910
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 809.7158
	+E_coul = 14663.7319 E_long = -19511.1046 Press = 952.9703
	+Volume = 10733.9477
	SHAKE stats (type/ave/delta) on step 395000
	- 2 1.09002 1.13096e-06
	- 4 0.945016 0
	- 5 1.00002 6.64571e-06
	- 6 109.47 0.000616951
	----------------- Step 395000 ----- CPU = 1104.0494 (sec) ----------------
	-TotEng = -3418.3341 KinEng = 613.0442 Temp = 283.0233
	-PotEng = -4031.3783 E_bond = 2.3675 E_angle = 5.0049
	-E_dihed = 0.1556 E_impro = 0.0000 E_vdwl = 775.8000
	-E_coul = 14610.7718 E_long = -19425.4781 Press = -242.1845
	-Volume = 10744.9146
	+ 2 1.08998 1.24892e-06
	+ 4 0.944987 0
	+ 5 0.999987 8.4808e-06
	+ 6 109.47 0.000924938
	+---------------- Step 395000 ----- CPU = 1312.9010 (sec) ----------------
	+TotEng = -3346.6339 KinEng = 651.5578 Temp = 300.8038
	+PotEng = -3998.1916 E_bond = 0.0875 E_angle = 6.1687
	+E_dihed = 0.2102 E_impro = 0.0000 E_vdwl = 747.7042
	+E_coul = 14762.3674 E_long = -19514.7297 Press = -100.2313
	+Volume = 10783.0021
	SHAKE stats (type/ave/delta) on step 400000
	- 2 1.09009 5.25454e-07
	- 4 0.945076 0
	- 5 1.00008 4.29759e-06
	- 6 109.47 0.000518304
	----------------- Step 400000 ----- CPU = 1116.5057 (sec) ----------------
	-TotEng = -3327.8595 KinEng = 682.3654 Temp = 315.0268
	-PotEng = -4010.2249 E_bond = 0.7537 E_angle = 2.5410
	-E_dihed = 1.2764 E_impro = 0.0000 E_vdwl = 776.1969
	-E_coul = 14631.9733 E_long = -19422.9663 Press = 451.9626
	-Volume = 10847.5835
	+ 2 1.08999 1.78232e-06
	+ 4 0.944986 0
	+ 5 0.99999 9.31467e-06
	+ 6 109.47 0.000717249
	+---------------- Step 400000 ----- CPU = 1329.5125 (sec) ----------------
	+TotEng = -3355.9189 KinEng = 622.1995 Temp = 287.2501
	+PotEng = -3978.1184 E_bond = 0.2493 E_angle = 5.5637
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 808.1452
	+E_coul = 14718.1421 E_long = -19510.4042 Press = 814.3963
	+Volume = 11007.4781
	SHAKE stats (type/ave/delta) on step 405000
	- 2 1.08986 3.1058e-07
	- 4 0.944882 0
	- 5 0.999876 4.28468e-06
	- 6 109.47 0.000368282
	----------------- Step 405000 ----- CPU = 1130.8042 (sec) ----------------
	-TotEng = -3381.0183 KinEng = 666.3934 Temp = 307.6530
	-PotEng = -4047.4117 E_bond = 1.9127 E_angle = 2.7291
	-E_dihed = 0.4929 E_impro = 0.0000 E_vdwl = 827.7339
	-E_coul = 14542.2359 E_long = -19422.5163 Press = 1256.3453
	-Volume = 10806.4669
	+ 2 1.08995 7.86173e-07
	+ 4 0.944956 0
	+ 5 0.999953 6.1362e-06
	+ 6 109.47 0.000798528
	+---------------- Step 405000 ----- CPU = 1346.9029 (sec) ----------------
	+TotEng = -3303.9439 KinEng = 633.6242 Temp = 292.5245
	+PotEng = -3937.5682 E_bond = 0.1657 E_angle = 6.2385
	+E_dihed = 0.6648 E_impro = 0.0000 E_vdwl = 742.2244
	+E_coul = 14821.1811 E_long = -19508.0427 Press = -36.9630
	+Volume = 10921.8533
	SHAKE stats (type/ave/delta) on step 410000
	- 2 1.08995 1.79637e-07
	- 4 0.944959 0
	- 5 0.999957 3.96634e-06
	- 6 109.47 0.00036723
	----------------- Step 410000 ----- CPU = 1144.8398 (sec) ----------------
	-TotEng = -3438.1019 KinEng = 660.3256 Temp = 304.8517
	-PotEng = -4098.4274 E_bond = 0.3795 E_angle = 5.1459
	-E_dihed = 0.9197 E_impro = 0.0000 E_vdwl = 819.0138
	-E_coul = 14501.7377 E_long = -19425.6241 Press = -4.9669
	-Volume = 11114.3799
	+ 2 1.09 2.94514e-06
	+ 4 0.945003 0
	+ 5 1 1.1498e-05
	+ 6 109.47 0.000884869
	+---------------- Step 410000 ----- CPU = 1364.6592 (sec) ----------------
	+TotEng = -3305.8197 KinEng = 676.9038 Temp = 312.5053
	+PotEng = -3982.7235 E_bond = 1.2522 E_angle = 1.8813
	+E_dihed = 0.9128 E_impro = 0.0000 E_vdwl = 754.1091
	+E_coul = 14773.8707 E_long = -19514.7496 Press = -432.6304
	+Volume = 11100.0668
	SHAKE stats (type/ave/delta) on step 415000
	- 2 1.0899 4.37939e-07
	- 4 0.94491 0
	- 5 0.999906 4.60602e-06
	- 6 109.47 0.000618121
	----------------- Step 415000 ----- CPU = 1158.6238 (sec) ----------------
	-TotEng = -3366.7815 KinEng = 644.6205 Temp = 297.6011
	-PotEng = -4011.4020 E_bond = 0.2704 E_angle = 3.6489
	-E_dihed = 0.2578 E_impro = 0.0000 E_vdwl = 749.9077
	-E_coul = 14658.3063 E_long = -19423.7930 Press = -457.7025
	-Volume = 10928.0755
	+ 2 1.08999 2.70297e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.57754e-06
	+ 6 109.47 0.000420682
	+---------------- Step 415000 ----- CPU = 1381.5084 (sec) ----------------
	+TotEng = -3346.5421 KinEng = 646.6656 Temp = 298.5453
	+PotEng = -3993.2077 E_bond = 1.2806 E_angle = 4.1547
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 743.4027
	+E_coul = 14769.2074 E_long = -19511.8191 Press = -318.9025
	+Volume = 10974.4323
	SHAKE stats (type/ave/delta) on step 420000
	- 2 1.09005 6.07916e-08
	- 4 0.945045 0
	- 5 1.00005 3.41969e-06
	- 6 109.47 0.00037349
	----------------- Step 420000 ----- CPU = 1172.6534 (sec) ----------------
	-TotEng = -3340.3825 KinEng = 656.5783 Temp = 303.1217
	-PotEng = -3996.9608 E_bond = 0.2088 E_angle = 3.4351
	-E_dihed = 0.4352 E_impro = 0.0000 E_vdwl = 740.3101
	-E_coul = 14679.6832 E_long = -19421.0331 Press = -560.8079
	-Volume = 11105.2162
	+ 2 1.08988 3.02825e-06
	+ 4 0.944897 0
	+ 5 0.999892 1.09295e-05
	+ 6 109.47 0.000688064
	+---------------- Step 420000 ----- CPU = 1398.2366 (sec) ----------------
	+TotEng = -3380.8079 KinEng = 644.6699 Temp = 297.6239
	+PotEng = -4025.4778 E_bond = 1.0626 E_angle = 1.6351
	+E_dihed = 2.0892 E_impro = 0.0000 E_vdwl = 747.3464
	+E_coul = 14733.6928 E_long = -19511.3038 Press = -689.0774
	+Volume = 10848.4871
	SHAKE stats (type/ave/delta) on step 425000
	- 2 1.09005 2.39207e-07
	- 4 0.945044 0
	- 5 1.00005 5.03269e-06
	- 6 109.47 0.000506923
	----------------- Step 425000 ----- CPU = 1186.4239 (sec) ----------------
	-TotEng = -3391.3863 KinEng = 613.5296 Temp = 283.2475
	-PotEng = -4004.9160 E_bond = 0.7659 E_angle = 3.9233
	-E_dihed = 1.2178 E_impro = 0.0000 E_vdwl = 751.4808
	-E_coul = 14660.6288 E_long = -19422.9325 Press = -627.0113
	-Volume = 11114.7965
	+ 2 1.08992 9.23941e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.60045e-06
	+ 6 109.47 0.000401773
	+---------------- Step 425000 ----- CPU = 1415.0939 (sec) ----------------
	+TotEng = -3356.9339 KinEng = 646.3137 Temp = 298.3828
	+PotEng = -4003.2476 E_bond = 0.6580 E_angle = 4.0783
	+E_dihed = 0.6506 E_impro = 0.0000 E_vdwl = 795.9981
	+E_coul = 14707.9943 E_long = -19512.6269 Press = 575.6167
	+Volume = 10954.0083
	SHAKE stats (type/ave/delta) on step 430000
	- 2 1.09 2.54349e-07
	- 4 0.945004 0
	- 5 1.00001 3.82598e-06
	- 6 109.47 0.00035545
	----------------- Step 430000 ----- CPU = 1200.2476 (sec) ----------------
	-TotEng = -3275.8858 KinEng = 652.3998 Temp = 301.1926
	-PotEng = -3928.2856 E_bond = 0.1332 E_angle = 3.6232
	-E_dihed = 2.7025 E_impro = 0.0000 E_vdwl = 776.8148
	-E_coul = 14708.9182 E_long = -19420.4775 Press = 713.3029
	-Volume = 10967.2089
	+ 2 1.08992 9.86634e-07
	+ 4 0.944929 0
	+ 5 0.999926 6.69255e-06
	+ 6 109.47 0.000753852
	+---------------- Step 430000 ----- CPU = 1432.1677 (sec) ----------------
	+TotEng = -3349.2030 KinEng = 642.4892 Temp = 296.6172
	+PotEng = -3991.6922 E_bond = 1.0538 E_angle = 4.3189
	+E_dihed = 0.5209 E_impro = 0.0000 E_vdwl = 787.5534
	+E_coul = 14727.3691 E_long = -19512.5083 Press = 295.1233
	+Volume = 11087.1366
	SHAKE stats (type/ave/delta) on step 435000
	- 2 1.08993 2.53015e-06
	- 4 0.94494 1.66533e-15
	- 5 0.999938 1.20782e-05
	- 6 109.47 0.000792126
	----------------- Step 435000 ----- CPU = 1214.3617 (sec) ----------------
	-TotEng = -3302.2803 KinEng = 652.9024 Temp = 301.4246
	-PotEng = -3955.1827 E_bond = 1.0661 E_angle = 3.6303
	-E_dihed = 0.9667 E_impro = 0.0000 E_vdwl = 755.8787
	-E_coul = 14705.4735 E_long = -19422.1980 Press = -215.3898
	-Volume = 11165.9066
	+ 2 1.09005 9.22498e-07
	+ 4 0.945048 0
	+ 5 1.00005 3.98188e-06
	+ 6 109.47 0.000378671
	+---------------- Step 435000 ----- CPU = 1449.1121 (sec) ----------------
	+TotEng = -3387.5863 KinEng = 637.9814 Temp = 294.5360
	+PotEng = -4025.5677 E_bond = 0.2168 E_angle = 8.1476
	+E_dihed = 0.2343 E_impro = 0.0000 E_vdwl = 796.8648
	+E_coul = 14679.7372 E_long = -19510.7684 Press = 144.7863
	+Volume = 11016.3614
	SHAKE stats (type/ave/delta) on step 440000
	- 2 1.08992 9.65758e-07
	- 4 0.944934 1.66533e-15
	- 5 0.999931 8.98638e-06
	- 6 109.47 0.000761183
	----------------- Step 440000 ----- CPU = 1228.2734 (sec) ----------------
	-TotEng = -3348.2064 KinEng = 676.6062 Temp = 312.3679
	-PotEng = -4024.8126 E_bond = 0.0416 E_angle = 4.5902
	-E_dihed = 1.3341 E_impro = 0.0000 E_vdwl = 813.4394
	-E_coul = 14580.7968 E_long = -19425.0148 Press = 696.4884
	-Volume = 11022.9022
	+ 2 1.09007 1.92035e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.73912e-06
	+ 6 109.47 0.000541836
	+---------------- Step 440000 ----- CPU = 1466.1482 (sec) ----------------
	+TotEng = -3325.8165 KinEng = 618.7033 Temp = 285.6360
	+PotEng = -3944.5198 E_bond = 0.5013 E_angle = 6.4253
	+E_dihed = 0.2615 E_impro = 0.0000 E_vdwl = 688.3450
	+E_coul = 14869.7079 E_long = -19509.7608 Press = -1197.6688
	+Volume = 10974.6134
	SHAKE stats (type/ave/delta) on step 445000
	- 2 1.0899 9.588e-07
	- 4 0.944917 0
	- 5 0.999913 5.48396e-06
	- 6 109.47 0.000489463
	----------------- Step 445000 ----- CPU = 1242.0264 (sec) ----------------
	-TotEng = -3342.5750 KinEng = 670.1728 Temp = 309.3978
	-PotEng = -4012.7478 E_bond = 0.1825 E_angle = 2.1560
	-E_dihed = 0.7693 E_impro = 0.0000 E_vdwl = 800.3070
	-E_coul = 14607.4219 E_long = -19423.5845 Press = 353.5812
	-Volume = 11089.0442
	+ 2 1.08999 6.86282e-07
	+ 4 0.944991 0
	+ 5 0.999991 4.84326e-06
	+ 6 109.47 0.000397279
	+---------------- Step 445000 ----- CPU = 1483.2151 (sec) ----------------
	+TotEng = -3367.5206 KinEng = 646.8274 Temp = 298.6200
	+PotEng = -4014.3480 E_bond = 0.0104 E_angle = 3.9921
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 778.9642
	+E_coul = 14716.2300 E_long = -19513.8321 Press = -113.8053
	+Volume = 11032.1531
	SHAKE stats (type/ave/delta) on step 450000
	- 2 1.08997 9.3799e-07
	- 4 0.944973 0
	- 5 0.999972 1.17433e-05
	- 6 109.47 0.00100945
	----------------- Step 450000 ----- CPU = 1255.7251 (sec) ----------------
	-TotEng = -3329.5778 KinEng = 649.9707 Temp = 300.0712
	-PotEng = -3979.5485 E_bond = 0.2809 E_angle = 1.2724
	-E_dihed = 0.5280 E_impro = 0.0000 E_vdwl = 753.6038
	-E_coul = 14688.9815 E_long = -19424.2152 Press = -369.8497
	-Volume = 11117.8664
	+ 2 1.09007 5.84743e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.12926e-06
	+ 6 109.47 0.00041451
	+---------------- Step 450000 ----- CPU = 1499.8680 (sec) ----------------
	+TotEng = -3308.7047 KinEng = 638.5332 Temp = 294.7908
	+PotEng = -3947.2379 E_bond = 0.8912 E_angle = 5.3794
	+E_dihed = 0.3813 E_impro = 0.0000 E_vdwl = 683.7733
	+E_coul = 14870.0349 E_long = -19507.6980 Press = -1481.5343
	+Volume = 11302.2190
	SHAKE stats (type/ave/delta) on step 455000
	- 2 1.08988 3.89849e-06
	- 4 0.944899 0
	- 5 0.999895 1.48105e-05
	- 6 109.47 0.00102008
	----------------- Step 455000 ----- CPU = 1269.4633 (sec) ----------------
	-TotEng = -3386.4709 KinEng = 621.4483 Temp = 286.9033
	-PotEng = -4007.9192 E_bond = 0.1669 E_angle = 1.7519
	-E_dihed = 0.6563 E_impro = 0.0000 E_vdwl = 725.8768
	-E_coul = 14689.2012 E_long = -19425.5723 Press = -487.5576
	-Volume = 10699.5613
	+ 2 1.09008 4.99408e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.52796e-06
	+ 6 109.47 0.000388855
	+---------------- Step 455000 ----- CPU = 1516.4611 (sec) ----------------
	+TotEng = -3414.7051 KinEng = 609.0947 Temp = 281.2000
	+PotEng = -4023.7998 E_bond = 0.9681 E_angle = 3.2717
	+E_dihed = 0.3912 E_impro = 0.0000 E_vdwl = 809.3503
	+E_coul = 14673.4449 E_long = -19511.2261 Press = 746.3732
	+Volume = 10730.8503
	SHAKE stats (type/ave/delta) on step 460000
	- 2 1.08996 1.60252e-06
	- 4 0.944964 0
	- 5 0.999962 8.40114e-06
	- 6 109.47 0.000577104
	----------------- Step 460000 ----- CPU = 1283.5805 (sec) ----------------
	-TotEng = -3334.3828 KinEng = 642.6122 Temp = 296.6740
	-PotEng = -3976.9950 E_bond = 0.4544 E_angle = 3.2520
	-E_dihed = 0.0585 E_impro = 0.0000 E_vdwl = 726.8084
	-E_coul = 14713.6106 E_long = -19421.1789 Press = -896.5658
	-Volume = 11096.0937
	+ 2 1.08992 2.80942e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.28377e-06
	+ 6 109.47 0.000544064
	+---------------- Step 460000 ----- CPU = 1533.3254 (sec) ----------------
	+TotEng = -3345.4609 KinEng = 656.3927 Temp = 303.0360
	+PotEng = -4001.8536 E_bond = 0.8212 E_angle = 3.8019
	+E_dihed = 0.8941 E_impro = 0.0000 E_vdwl = 790.8988
	+E_coul = 14713.9520 E_long = -19512.2216 Press = 861.7174
	+Volume = 10847.1326
	SHAKE stats (type/ave/delta) on step 465000
	- 2 1.09002 5.82515e-06
	- 4 0.945016 0
	- 5 1.00002 7.49803e-06
	- 6 109.47 0.00075768
	----------------- Step 465000 ----- CPU = 1297.4505 (sec) ----------------
	-TotEng = -3367.0444 KinEng = 661.7786 Temp = 305.5225
	-PotEng = -4028.8231 E_bond = 0.1165 E_angle = 1.5239
	-E_dihed = 0.0339 E_impro = 0.0000 E_vdwl = 741.4161
	-E_coul = 14652.2986 E_long = -19424.2121 Press = -179.1161
	-Volume = 10741.5285
	+ 2 1.08999 1.05813e-06
	+ 4 0.944993 0
	+ 5 0.999993 6.25213e-06
	+ 6 109.47 0.000608488
	+---------------- Step 465000 ----- CPU = 1550.0561 (sec) ----------------
	+TotEng = -3328.2686 KinEng = 640.1496 Temp = 295.5371
	+PotEng = -3968.4182 E_bond = 0.4782 E_angle = 3.3460
	+E_dihed = 0.2589 E_impro = 0.0000 E_vdwl = 707.7878
	+E_coul = 14831.7890 E_long = -19512.0782 Press = -1018.2552
	+Volume = 11050.3223
	SHAKE stats (type/ave/delta) on step 470000
	- 2 1.08998 3.05663e-06
	- 4 0.944986 4.44089e-16
	- 5 0.999986 6.68816e-06
	- 6 109.47 0.000654197
	----------------- Step 470000 ----- CPU = 1311.2690 (sec) ----------------
	-TotEng = -3389.9197 KinEng = 612.0802 Temp = 282.5783
	-PotEng = -4001.9999 E_bond = 0.5006 E_angle = 2.8326
	-E_dihed = 1.4865 E_impro = 0.0000 E_vdwl = 770.9955
	-E_coul = 14646.2900 E_long = -19424.1050 Press = 53.9154
	-Volume = 10806.1129
	+ 2 1.09003 1.48534e-07
	+ 4 0.945028 0
	+ 5 1.00003 4.23722e-06
	+ 6 109.47 0.00036118
	+---------------- Step 470000 ----- CPU = 1566.8551 (sec) ----------------
	+TotEng = -3296.1367 KinEng = 673.6011 Temp = 310.9806
	+PotEng = -3969.7378 E_bond = 1.0053 E_angle = 2.8537
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 756.9904
	+E_coul = 14781.7229 E_long = -19512.7396 Press = -161.8494
	+Volume = 11108.6487
	SHAKE stats (type/ave/delta) on step 475000
	- 2 1.09007 1.39859e-07
	- 4 0.945062 0
	- 5 1.00007 4.55428e-06
	- 6 109.47 0.000476495
	----------------- Step 475000 ----- CPU = 1325.0314 (sec) ----------------
	-TotEng = -3350.0890 KinEng = 654.1859 Temp = 302.0172
	-PotEng = -4004.2750 E_bond = 1.1525 E_angle = 2.0695
	-E_dihed = 1.4381 E_impro = 0.0000 E_vdwl = 765.0797
	-E_coul = 14649.4455 E_long = -19423.4603 Press = -7.3744
	-Volume = 10960.3397
	+ 2 1.09012 1.55229e-06
	+ 4 0.945106 0
	+ 5 1.00011 6.98612e-06
	+ 6 109.47 0.000497148
	+---------------- Step 475000 ----- CPU = 1583.2218 (sec) ----------------
	+TotEng = -3336.9927 KinEng = 627.8224 Temp = 289.8460
	+PotEng = -3964.8152 E_bond = 1.6183 E_angle = 2.3121
	+E_dihed = 0.6167 E_impro = 0.0000 E_vdwl = 747.2181
	+E_coul = 14798.1395 E_long = -19514.7198 Press = -136.2480
	+Volume = 10983.3310
	SHAKE stats (type/ave/delta) on step 480000
	- 2 1.08993 1.17907e-06
	- 4 0.944939 0
	- 5 0.999936 6.03869e-06
	- 6 109.47 0.000531638
	----------------- Step 480000 ----- CPU = 1338.9829 (sec) ----------------
	-TotEng = -3292.2331 KinEng = 637.1215 Temp = 294.1391
	-PotEng = -3929.3547 E_bond = 0.4588 E_angle = 2.7736
	-E_dihed = 0.3505 E_impro = 0.0000 E_vdwl = 742.3282
	-E_coul = 14747.7986 E_long = -19423.0644 Press = 204.2037
	-Volume = 10975.2421
	+ 2 1.08991 5.88478e-06
	+ 4 0.944918 0
	+ 5 0.999914 8.38446e-06
	+ 6 109.47 0.00121694
	+---------------- Step 480000 ----- CPU = 1599.5517 (sec) ----------------
	+TotEng = -3351.2976 KinEng = 661.6899 Temp = 305.4815
	+PotEng = -4012.9875 E_bond = 0.3624 E_angle = 1.8930
	+E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 833.5632
	+E_coul = 14664.3355 E_long = -19513.6185 Press = 1616.1777
	+Volume = 10704.6601
	SHAKE stats (type/ave/delta) on step 485000
	- 2 1.09 7.02542e-07
	- 4 0.945 0
	- 5 1 6.78767e-06
	- 6 109.47 0.000514182
	----------------- Step 485000 ----- CPU = 1353.3229 (sec) ----------------
	-TotEng = -3386.7545 KinEng = 633.7881 Temp = 292.6002
	-PotEng = -4020.5427 E_bond = 0.3011 E_angle = 3.7129
	-E_dihed = 1.3400 E_impro = 0.0000 E_vdwl = 715.6647
	-E_coul = 14680.3336 E_long = -19421.8950 Press = -1074.5552
	-Volume = 10917.0546
	+ 2 1.08987 7.05395e-06
	+ 4 0.944885 0
	+ 5 0.999879 6.28554e-06
	+ 6 109.47 0.000553934
	+---------------- Step 485000 ----- CPU = 1615.9816 (sec) ----------------
	+TotEng = -3349.9888 KinEng = 646.9462 Temp = 298.6748
	+PotEng = -3996.9349 E_bond = 0.1110 E_angle = 2.9480
	+E_dihed = 0.5660 E_impro = 0.0000 E_vdwl = 763.7989
	+E_coul = 14750.2604 E_long = -19514.6192 Press = 157.0911
	+Volume = 10899.4396
	SHAKE stats (type/ave/delta) on step 490000
	- 2 1.09009 1.25737e-06
	- 4 0.945082 0
	- 5 1.00008 1.09464e-05
	- 6 109.47 0.00108256
	----------------- Step 490000 ----- CPU = 1367.1870 (sec) ----------------
	-TotEng = -3385.1845 KinEng = 632.7906 Temp = 292.1396
	-PotEng = -4017.9751 E_bond = 0.4098 E_angle = 3.2725
	-E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 782.2863
	-E_coul = 14620.2523 E_long = -19424.5620 Press = -203.9293
	-Volume = 11134.7522
	+ 2 1.09002 2.62939e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.36769e-05
	+ 6 109.47 0.00110471
	+---------------- Step 490000 ----- CPU = 1632.4308 (sec) ----------------
	+TotEng = -3399.9260 KinEng = 634.8831 Temp = 293.1057
	+PotEng = -4034.8091 E_bond = 1.9484 E_angle = 5.0128
	+E_dihed = 1.3551 E_impro = 0.0000 E_vdwl = 834.4540
	+E_coul = 14634.7553 E_long = -19512.3348 Press = 1109.4295
	+Volume = 10922.1603
	SHAKE stats (type/ave/delta) on step 495000
	- 2 1.09013 1.4761e-06
	- 4 0.94511 0
	- 5 1.00012 6.25228e-06
	- 6 109.47 0.000712223
	----------------- Step 495000 ----- CPU = 1380.9164 (sec) ----------------
	-TotEng = -3324.8564 KinEng = 652.4906 Temp = 301.2345
	-PotEng = -3977.3470 E_bond = 0.4914 E_angle = 4.3078
	-E_dihed = 0.5650 E_impro = 0.0000 E_vdwl = 759.1505
	-E_coul = 14681.8705 E_long = -19423.7321 Press = 59.3762
	-Volume = 10941.2689
	+ 2 1.09014 2.30345e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.64334e-06
	+ 6 109.47 0.000577606
	+---------------- Step 495000 ----- CPU = 1648.9187 (sec) ----------------
	+TotEng = -3350.0335 KinEng = 623.8490 Temp = 288.0116
	+PotEng = -3973.8825 E_bond = 0.2721 E_angle = 6.5728
	+E_dihed = 0.8448 E_impro = 0.0000 E_vdwl = 750.0767
	+E_coul = 14777.9160 E_long = -19509.5649 Press = -228.6498
	+Volume = 11020.7252
	SHAKE stats (type/ave/delta) on step 500000
	- 2 1.08999 2.01642e-06
	- 4 0.944987 2.22045e-16
	- 5 0.999987 8.76571e-06
	- 6 109.47 0.000699194
	----------------- Step 500000 ----- CPU = 1395.2877 (sec) ----------------
	-TotEng = -3340.4691 KinEng = 652.4025 Temp = 301.1938
	-PotEng = -3992.8716 E_bond = 1.6997 E_angle = 2.7591
	-E_dihed = 0.1088 E_impro = 0.0000 E_vdwl = 765.7357
	-E_coul = 14661.1644 E_long = -19424.3392 Press = 75.9345
	-Volume = 11091.9778
	+ 2 1.09014 1.72575e-06
	+ 4 0.945126 0
	+ 5 1.00013 6.12432e-06
	+ 6 109.47 0.000534046
	+---------------- Step 500000 ----- CPU = 1665.5599 (sec) ----------------
	+TotEng = -3379.8614 KinEng = 642.4468 Temp = 296.5976
	+PotEng = -4022.3082 E_bond = 0.2926 E_angle = 3.0088
	+E_dihed = 0.8012 E_impro = 0.0000 E_vdwl = 792.5366
	+E_coul = 14693.8792 E_long = -19512.8267 Press = 76.2930
	+Volume = 10971.7476
	SHAKE stats (type/ave/delta) on step 505000
	- 2 1.09005 2.45793e-06
	- 4 0.945048 1.33227e-15
	- 5 1.00005 6.8189e-06
	- 6 109.47 0.000713605
	----------------- Step 505000 ----- CPU = 1408.5571 (sec) ----------------
	-TotEng = -3388.6941 KinEng = 629.3559 Temp = 290.5539
	-PotEng = -4018.0500 E_bond = 1.0260 E_angle = 3.5461
	-E_dihed = 0.3628 E_impro = 0.0000 E_vdwl = 770.9115
	-E_coul = 14629.3716 E_long = -19423.2679 Press = -319.1951
	-Volume = 10931.1334
	+ 2 1.08995 1.44989e-06
	+ 4 0.94496 0
	+ 5 0.999958 5.10979e-06
	+ 6 109.47 0.000627294
	+---------------- Step 505000 ----- CPU = 1680.7533 (sec) ----------------
	+TotEng = -3387.3807 KinEng = 620.8979 Temp = 286.6492
	+PotEng = -4008.2786 E_bond = 0.3281 E_angle = 3.6003
	+E_dihed = 0.1356 E_impro = 0.0000 E_vdwl = 794.3050
	+E_coul = 14704.1304 E_long = -19510.7779 Press = 120.8377
	+Volume = 11016.8761
	SHAKE stats (type/ave/delta) on step 510000
	- 2 1.09 5.70886e-07
	- 4 0.945002 0
	- 5 1 5.02254e-06
	- 6 109.47 0.000407013
	----------------- Step 510000 ----- CPU = 1421.6646 (sec) ----------------
	-TotEng = -3368.3035 KinEng = 620.1776 Temp = 286.3166
	-PotEng = -3988.4812 E_bond = 0.0801 E_angle = 4.2158
	-E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 764.5768
	-E_coul = 14663.7475 E_long = -19421.7510 Press = -222.0047
	-Volume = 11325.7372
	-SHAKE stats (type/ave/delta) on step 515000
	- 2 1.09007 2.28803e-06
	+ 2 1.09008 7.04274e-06
	4 0.945065 0
	- 5 1.00007 9.67832e-06
	- 6 109.47 0.000769982
	----------------- Step 515000 ----- CPU = 1434.3049 (sec) ----------------
	-TotEng = -3295.9152 KinEng = 630.3412 Temp = 291.0088
	-PotEng = -3926.2563 E_bond = 0.7897 E_angle = 6.9774
	-E_dihed = 0.0594 E_impro = 0.0000 E_vdwl = 798.9021
	-E_coul = 14690.1661 E_long = -19423.1510 Press = 1140.0499
	-Volume = 11032.0250
	+ 5 1.00007 7.29948e-06
	+ 6 109.47 0.000620622
	+---------------- Step 510000 ----- CPU = 1696.0428 (sec) ----------------
	+TotEng = -3465.7752 KinEng = 650.5841 Temp = 300.3543
	+PotEng = -4116.3593 E_bond = 0.7850 E_angle = 3.5966
	+E_dihed = 0.3326 E_impro = 0.0000 E_vdwl = 816.6881
	+E_coul = 14575.7190 E_long = -19513.4806 Press = -152.8554
	+Volume = 11016.4046
	+SHAKE stats (type/ave/delta) on step 515000
	+ 2 1.08984 2.14495e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.97235e-06
	+ 6 109.47 0.000655629
	+---------------- Step 515000 ----- CPU = 1711.8448 (sec) ----------------
	+TotEng = -3390.1742 KinEng = 631.0507 Temp = 291.3364
	+PotEng = -4021.2248 E_bond = 0.7114 E_angle = 6.0247
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 790.3832
	+E_coul = 14695.3747 E_long = -19513.9698 Press = 401.8575
	+Volume = 10775.1615
	SHAKE stats (type/ave/delta) on step 520000
	- 2 1.08995 4.52444e-06
	- 4 0.944958 0
	- 5 0.999958 1.28471e-05
	- 6 109.47 0.00162578
	----------------- Step 520000 ----- CPU = 1447.4499 (sec) ----------------
	-TotEng = -3307.4829 KinEng = 675.0021 Temp = 311.6274
	-PotEng = -3982.4851 E_bond = 0.2156 E_angle = 4.7212
	-E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 735.6694
	-E_coul = 14698.9043 E_long = -19422.6275 Press = -490.6400
	-Volume = 11064.3877
	+ 2 1.08996 7.65966e-07
	+ 4 0.944964 0
	+ 5 0.999962 3.87196e-06
	+ 6 109.47 0.000382465
	+---------------- Step 520000 ----- CPU = 1727.1745 (sec) ----------------
	+TotEng = -3295.4511 KinEng = 648.3426 Temp = 299.3195
	+PotEng = -3943.7936 E_bond = 0.5606 E_angle = 4.3234
	+E_dihed = 0.3534 E_impro = 0.0000 E_vdwl = 700.7675
	+E_coul = 14861.4205 E_long = -19511.2189 Press = -974.9133
	+Volume = 11153.4514
	SHAKE stats (type/ave/delta) on step 525000
	- 2 1.09008 1.66721e-06
	- 4 0.945072 0
	- 5 1.00008 8.13577e-06
	- 6 109.47 0.000704005
	----------------- Step 525000 ----- CPU = 1460.3817 (sec) ----------------
	-TotEng = -3348.7648 KinEng = 640.7247 Temp = 295.8026
	-PotEng = -3989.4895 E_bond = 0.0240 E_angle = 5.1621
	-E_dihed = 0.6007 E_impro = 0.0000 E_vdwl = 733.9575
	-E_coul = 14695.3026 E_long = -19424.5365 Press = -275.3411
	-Volume = 10789.7375
	+ 2 1.08996 8.8107e-06
	+ 4 0.944967 0
	+ 5 0.999968 1.10566e-05
	+ 6 109.47 0.00107087
	+---------------- Step 525000 ----- CPU = 1742.5617 (sec) ----------------
	+TotEng = -3309.0919 KinEng = 645.2583 Temp = 297.8956
	+PotEng = -3954.3502 E_bond = 0.2439 E_angle = 7.1710
	+E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 777.9490
	+E_coul = 14767.4205 E_long = -19508.4360 Press = 980.7227
	+Volume = 10860.4086
	SHAKE stats (type/ave/delta) on step 530000
	- 2 1.09005 1.15467e-06
	- 4 0.945047 0
	- 5 1.00005 4.41638e-06
	- 6 109.47 0.000447519
	----------------- Step 530000 ----- CPU = 1474.8075 (sec) ----------------
	-TotEng = -3417.9949 KinEng = 626.2598 Temp = 289.1246
	-PotEng = -4044.2547 E_bond = 0.5847 E_angle = 5.9239
	-E_dihed = 0.2910 E_impro = 0.0000 E_vdwl = 783.5776
	-E_coul = 14590.2396 E_long = -19424.8716 Press = -187.4118
	-Volume = 10978.8132
	+ 2 1.09001 9.42784e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.86236e-06
	+ 6 109.47 0.000364723
	+---------------- Step 530000 ----- CPU = 1759.4526 (sec) ----------------
	+TotEng = -3352.2777 KinEng = 648.3296 Temp = 299.3135
	+PotEng = -4000.6072 E_bond = 1.3671 E_angle = 4.2170
	+E_dihed = 1.5189 E_impro = 0.0000 E_vdwl = 781.2956
	+E_coul = 14722.9995 E_long = -19512.0053 Press = 345.4581
	+Volume = 10859.6920
	SHAKE stats (type/ave/delta) on step 535000
	- 2 1.09 1.10839e-05
	- 4 0.945001 0
	- 5 1 1.62083e-05
	- 6 109.47 0.00135923
	----------------- Step 535000 ----- CPU = 1488.6457 (sec) ----------------
	-TotEng = -3323.4072 KinEng = 632.0767 Temp = 291.8100
	-PotEng = -3955.4839 E_bond = 0.1247 E_angle = 4.3993
	-E_dihed = 0.1812 E_impro = 0.0000 E_vdwl = 757.4009
	-E_coul = 14705.2800 E_long = -19422.8700 Press = 185.2596
	-Volume = 10951.1807
	+ 2 1.09002 2.82223e-07
	+ 4 0.945013 0
	+ 5 1.00001 3.97869e-06
	+ 6 109.47 0.000386516
	+---------------- Step 535000 ----- CPU = 1776.0258 (sec) ----------------
	+TotEng = -3398.1619 KinEng = 649.1152 Temp = 299.6762
	+PotEng = -4047.2772 E_bond = 0.7826 E_angle = 3.6564
	+E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 811.7550
	+E_coul = 14648.7207 E_long = -19512.8674 Press = 326.7612
	+Volume = 11184.5862
	SHAKE stats (type/ave/delta) on step 540000
	- 2 1.08993 7.9008e-07
	- 4 0.944935 0
	- 5 0.999933 4.35667e-06
	- 6 109.47 0.000429889
	----------------- Step 540000 ----- CPU = 1502.0122 (sec) ----------------
	-TotEng = -3388.1583 KinEng = 620.2860 Temp = 286.3666
	-PotEng = -4008.4442 E_bond = 0.5973 E_angle = 3.0295
	-E_dihed = 0.8419 E_impro = 0.0000 E_vdwl = 765.3598
	-E_coul = 14643.7382 E_long = -19422.0109 Press = -436.2535
	-Volume = 11019.2186
	+ 2 1.08991 1.15242e-06
	+ 4 0.944922 0
	+ 5 0.999917 5.98759e-06
	+ 6 109.47 0.000499452
	+---------------- Step 540000 ----- CPU = 1792.7181 (sec) ----------------
	+TotEng = -3360.6194 KinEng = 630.9125 Temp = 291.2726
	+PotEng = -3991.5320 E_bond = 1.8303 E_angle = 2.6492
	+E_dihed = 0.4112 E_impro = 0.0000 E_vdwl = 805.5291
	+E_coul = 14707.0897 E_long = -19509.0414 Press = 748.8061
	+Volume = 10944.3089
	SHAKE stats (type/ave/delta) on step 545000
	- 2 1.08989 6.4857e-07
	- 4 0.944907 0
	- 5 0.999902 5.91314e-06
	- 6 109.47 0.000398451
	----------------- Step 545000 ----- CPU = 1515.8608 (sec) ----------------
	-TotEng = -3330.2876 KinEng = 669.4560 Temp = 309.0669
	-PotEng = -3999.7436 E_bond = 0.2302 E_angle = 3.8635
	-E_dihed = 0.6794 E_impro = 0.0000 E_vdwl = 777.8258
	-E_coul = 14643.8785 E_long = -19426.2209 Press = 575.3119
	-Volume = 10802.3310
	+ 2 1.09006 1.86512e-06
	+ 4 0.945051 0
	+ 5 1.00006 4.85584e-06
	+ 6 109.47 0.00074338
	+---------------- Step 545000 ----- CPU = 1809.4550 (sec) ----------------
	+TotEng = -3336.2359 KinEng = 626.9543 Temp = 289.4452
	+PotEng = -3963.1902 E_bond = 0.6323 E_angle = 2.9862
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 750.7621
	+E_coul = 14794.5179 E_long = -19512.4012 Press = -47.5376
	+Volume = 11013.2068
	SHAKE stats (type/ave/delta) on step 550000
	- 2 1.09 3.6426e-07
	- 4 0.944998 0
	- 5 0.999999 3.97768e-06
	- 6 109.47 0.000337285
	----------------- Step 550000 ----- CPU = 1529.6330 (sec) ----------------
	-TotEng = -3304.3637 KinEng = 659.3909 Temp = 304.4201
	-PotEng = -3963.7546 E_bond = 0.5001 E_angle = 2.2155
	-E_dihed = 0.5738 E_impro = 0.0000 E_vdwl = 767.1270
	-E_coul = 14690.1621 E_long = -19424.3330 Press = 87.4903
	-Volume = 11183.1704
	+ 2 1.08994 2.18159e-06
	+ 4 0.944949 0
	+ 5 0.999947 6.26787e-06
	+ 6 109.47 0.000681568
	+---------------- Step 550000 ----- CPU = 1826.2853 (sec) ----------------
	+TotEng = -3322.2810 KinEng = 631.5810 Temp = 291.5812
	+PotEng = -3953.8620 E_bond = 0.0753 E_angle = 4.9893
	+E_dihed = 0.3731 E_impro = 0.0000 E_vdwl = 786.7230
	+E_coul = 14763.7673 E_long = -19509.7899 Press = 11.2220
	+Volume = 11294.6714
	SHAKE stats (type/ave/delta) on step 555000
	- 2 1.09003 3.35932e-06
	- 4 0.945027 0
	- 5 1.00003 5.67307e-06
	- 6 109.47 0.000816927
	----------------- Step 555000 ----- CPU = 1543.7405 (sec) ----------------
	-TotEng = -3313.2622 KinEng = 671.3126 Temp = 309.9240
	-PotEng = -3984.5749 E_bond = 0.3687 E_angle = 1.7888
	-E_dihed = 0.4498 E_impro = 0.0000 E_vdwl = 721.5821
	-E_coul = 14713.7352 E_long = -19422.4996 Press = -1099.0396
	-Volume = 11264.0886
	+ 2 1.09002 1.38027e-07
	+ 4 0.945015 1.66533e-15
	+ 5 1.00002 3.85442e-06
	+ 6 109.47 0.000347532
	+---------------- Step 555000 ----- CPU = 1842.8743 (sec) ----------------
	+TotEng = -3298.2016 KinEng = 679.4392 Temp = 313.6758
	+PotEng = -3977.6408 E_bond = 0.7280 E_angle = 2.8456
	+E_dihed = 0.6956 E_impro = 0.0000 E_vdwl = 723.8394
	+E_coul = 14804.0404 E_long = -19509.7898 Press = -154.0221
	+Volume = 10632.4726
	SHAKE stats (type/ave/delta) on step 560000
	- 2 1.08997 6.67311e-07
	- 4 0.944976 0
	- 5 0.999975 6.61853e-06
	- 6 109.47 0.000438939
	----------------- Step 560000 ----- CPU = 1557.5953 (sec) ----------------
	-TotEng = -3376.7342 KinEng = 654.2422 Temp = 302.0432
	-PotEng = -4030.9763 E_bond = 0.3536 E_angle = 3.9702
	-E_dihed = 0.6594 E_impro = 0.0000 E_vdwl = 783.9073
	-E_coul = 14603.8255 E_long = -19423.6924 Press = 181.4691
	-Volume = 10951.7186
	+ 2 1.09006 8.63682e-08
	+ 4 0.945054 0
	+ 5 1.00006 3.72221e-06
	+ 6 109.47 0.000382442
	+---------------- Step 560000 ----- CPU = 1859.6713 (sec) ----------------
	+TotEng = -3388.8058 KinEng = 596.8976 Temp = 275.5690
	+PotEng = -3985.7035 E_bond = 0.2378 E_angle = 3.3068
	+E_dihed = 0.6182 E_impro = 0.0000 E_vdwl = 703.6019
	+E_coul = 14816.6649 E_long = -19510.1331 Press = -1120.3412
	+Volume = 10905.1748
	SHAKE stats (type/ave/delta) on step 565000
	- 2 1.0899 4.20561e-06
	- 4 0.944913 0
	- 5 0.999908 1.05781e-05
	- 6 109.47 0.00103179
	----------------- Step 565000 ----- CPU = 1571.3023 (sec) ----------------
	-TotEng = -3364.6671 KinEng = 617.0235 Temp = 284.8604
	-PotEng = -3981.6905 E_bond = 0.7576 E_angle = 4.7810
	-E_dihed = 0.1239 E_impro = 0.0000 E_vdwl = 824.8011
	-E_coul = 14611.4615 E_long = -19423.6156 Press = 1560.5380
	-Volume = 10810.2758
	+ 2 1.09007 9.01196e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.6266e-06
	+ 6 109.47 0.000442345
	+---------------- Step 565000 ----- CPU = 1876.5708 (sec) ----------------
	+TotEng = -3293.1093 KinEng = 655.1954 Temp = 302.4832
	+PotEng = -3948.3048 E_bond = 0.3335 E_angle = 5.0447
	+E_dihed = 0.5775 E_impro = 0.0000 E_vdwl = 712.5188
	+E_coul = 14845.5543 E_long = -19512.3335 Press = -1184.1331
	+Volume = 11301.1493
	SHAKE stats (type/ave/delta) on step 570000
	- 2 1.09012 1.30401e-07
	- 4 0.945108 0
	- 5 1.00012 3.98272e-06
	- 6 109.47 0.000359308
	----------------- Step 570000 ----- CPU = 1585.1436 (sec) ----------------
	-TotEng = -3314.7960 KinEng = 685.4339 Temp = 316.4434
	-PotEng = -4000.2300 E_bond = 0.7276 E_angle = 2.0528
	-E_dihed = 0.2400 E_impro = 0.0000 E_vdwl = 786.5443
	-E_coul = 14633.9965 E_long = -19423.7911 Press = 826.4552
	-Volume = 10795.0339
	+ 2 1.09 1.60328e-06
	+ 4 0.944999 0
	+ 5 0.999999 8.6465e-06
	+ 6 109.47 0.000854162
	+---------------- Step 570000 ----- CPU = 1893.3041 (sec) ----------------
	+TotEng = -3289.4864 KinEng = 682.0314 Temp = 314.8726
	+PotEng = -3971.5177 E_bond = 0.5907 E_angle = 2.9297
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 755.1681
	+E_coul = 14781.2548 E_long = -19511.8962 Press = 51.3913
	+Volume = 11040.4377
	SHAKE stats (type/ave/delta) on step 575000
	- 2 1.09004 1.62785e-07
	- 4 0.945033 0
	- 5 1.00004 5.71335e-06
	- 6 109.47 0.000467041
	----------------- Step 575000 ----- CPU = 1598.7604 (sec) ----------------
	-TotEng = -3356.4934 KinEng = 654.6469 Temp = 302.2300
	-PotEng = -4011.1403 E_bond = 0.3813 E_angle = 2.9527
	-E_dihed = 0.6801 E_impro = 0.0000 E_vdwl = 818.4712
	-E_coul = 14590.6744 E_long = -19424.3001 Press = 705.5486
	-Volume = 10950.0591
	+ 2 1.09009 1.67772e-06
	+ 4 0.945082 0
	+ 5 1.00009 4.23413e-06
	+ 6 109.47 0.000507334
	+---------------- Step 575000 ----- CPU = 1910.2941 (sec) ----------------
	+TotEng = -3390.8658 KinEng = 642.8947 Temp = 296.8044
	+PotEng = -4033.7605 E_bond = 1.2138 E_angle = 5.8848
	+E_dihed = 1.2302 E_impro = 0.0000 E_vdwl = 799.0931
	+E_coul = 14669.1485 E_long = -19510.3309 Press = 757.0579
	+Volume = 10739.2278
	SHAKE stats (type/ave/delta) on step 580000
	- 2 1.09013 8.55523e-07
	- 4 0.945117 0
	- 5 1.00012 1.13025e-05
	- 6 109.47 0.000976632
	----------------- Step 580000 ----- CPU = 1612.3223 (sec) ----------------
	-TotEng = -3351.7153 KinEng = 621.2585 Temp = 286.8156
	-PotEng = -3972.9737 E_bond = 0.9060 E_angle = 3.2126
	-E_dihed = 1.2705 E_impro = 0.0000 E_vdwl = 725.5782
	-E_coul = 14718.0813 E_long = -19422.0224 Press = -666.9518
	-Volume = 10736.9375
	+ 2 1.09 1.15274e-06
	+ 4 0.945002 0
	+ 5 1 4.91842e-06
	+ 6 109.47 0.000440754
	+---------------- Step 580000 ----- CPU = 1927.4132 (sec) ----------------
	+TotEng = -3405.1464 KinEng = 636.1459 Temp = 293.6887
	+PotEng = -4041.2923 E_bond = 0.5369 E_angle = 4.9860
	+E_dihed = 0.6461 E_impro = 0.0000 E_vdwl = 730.4405
	+E_coul = 14731.0256 E_long = -19508.9275 Press = -1425.2107
	+Volume = 11149.4207
	SHAKE stats (type/ave/delta) on step 585000
	- 2 1.08996 1.04127e-06
	- 4 0.944963 0
	- 5 0.999961 5.57881e-06
	- 6 109.47 0.000517966
	----------------- Step 585000 ----- CPU = 1625.8508 (sec) ----------------
	-TotEng = -3327.8090 KinEng = 644.8698 Temp = 297.7162
	-PotEng = -3972.6788 E_bond = 0.6572 E_angle = 3.8029
	-E_dihed = 0.8191 E_impro = 0.0000 E_vdwl = 726.3638
	-E_coul = 14717.2249 E_long = -19421.5466 Press = -528.8752
	-Volume = 11002.0944
	+ 2 1.09002 5.89092e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.02459e-06
	+ 6 109.47 0.000404058
	+---------------- Step 585000 ----- CPU = 1944.1119 (sec) ----------------
	+TotEng = -3389.3734 KinEng = 606.3754 Temp = 279.9446
	+PotEng = -3995.7488 E_bond = 0.2748 E_angle = 3.0965
	+E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 786.6295
	+E_coul = 14724.9535 E_long = -19512.2153 Press = 206.7507
	+Volume = 11127.8278
	SHAKE stats (type/ave/delta) on step 590000
	- 2 1.08992 4.90924e-07
	- 4 0.944933 0
	- 5 0.99993 4.80453e-06
	- 6 109.47 0.000433773
	----------------- Step 590000 ----- CPU = 1639.5164 (sec) ----------------
	-TotEng = -3313.4755 KinEng = 683.9284 Temp = 315.7484
	-PotEng = -3997.4039 E_bond = 1.4957 E_angle = 3.2141
	-E_dihed = 0.2538 E_impro = 0.0000 E_vdwl = 794.2535
	-E_coul = 14625.0564 E_long = -19421.6774 Press = 347.3236
	-Volume = 11096.3397
	+ 2 1.09012 1.16495e-06
	+ 4 0.945106 0
	+ 5 1.00011 7.42468e-06
	+ 6 109.47 0.00059536
	+---------------- Step 590000 ----- CPU = 1960.5548 (sec) ----------------
	+TotEng = -3308.5757 KinEng = 648.1827 Temp = 299.2457
	+PotEng = -3956.7585 E_bond = 1.1371 E_angle = 5.2972
	+E_dihed = 0.5491 E_impro = 0.0000 E_vdwl = 757.8299
	+E_coul = 14790.4269 E_long = -19511.9987 Press = 72.5632
	+Volume = 10906.5269
	SHAKE stats (type/ave/delta) on step 595000
	- 2 1.08997 1.64551e-06
	- 4 0.944972 0
	- 5 0.999972 6.10697e-06
	- 6 109.47 0.000596087
	----------------- Step 595000 ----- CPU = 1653.4898 (sec) ----------------
	-TotEng = -3348.0281 KinEng = 647.8443 Temp = 299.0894
	-PotEng = -3995.8723 E_bond = 0.6602 E_angle = 2.5663
	-E_dihed = 0.9404 E_impro = 0.0000 E_vdwl = 724.3074
	-E_coul = 14701.2884 E_long = -19425.6350 Press = -518.0915
	-Volume = 11016.2280
	+ 2 1.08999 1.34276e-06
	+ 4 0.944994 0
	+ 5 0.999992 6.84692e-06
	+ 6 109.47 0.00070671
	+---------------- Step 595000 ----- CPU = 1976.7317 (sec) ----------------
	+TotEng = -3318.2997 KinEng = 642.6943 Temp = 296.7119
	+PotEng = -3960.9940 E_bond = 0.7637 E_angle = 4.6222
	+E_dihed = 0.7457 E_impro = 0.0000 E_vdwl = 756.2850
	+E_coul = 14790.3605 E_long = -19513.7711 Press = -229.2713
	+Volume = 11022.9089
	SHAKE stats (type/ave/delta) on step 600000
	- 2 1.09004 7.95424e-07
	- 4 0.945035 4.44089e-16
	- 5 1.00004 5.87734e-06
	- 6 109.47 0.000648057
	----------------- Step 600000 ----- CPU = 1667.4230 (sec) ----------------
	-TotEng = -3320.4929 KinEng = 696.1800 Temp = 321.4045
	-PotEng = -4016.6730 E_bond = 0.6228 E_angle = 2.0349
	-E_dihed = 0.1117 E_impro = 0.0000 E_vdwl = 840.4909
	-E_coul = 14564.4739 E_long = -19424.4071 Press = 1489.7923
	-Volume = 10853.6518
	+ 2 1.09001 5.4051e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.84105e-06
	+ 6 109.47 0.000457057
	+---------------- Step 600000 ----- CPU = 1993.5461 (sec) ----------------
	+TotEng = -3381.8875 KinEng = 640.2967 Temp = 295.6050
	+PotEng = -4022.1842 E_bond = 0.4901 E_angle = 4.8234
	+E_dihed = 2.4721 E_impro = 0.0000 E_vdwl = 747.0620
	+E_coul = 14733.1857 E_long = -19510.2175 Press = -804.8711
	+Volume = 10994.4991
	SHAKE stats (type/ave/delta) on step 605000
	- 2 1.08991 1.28072e-06
	- 4 0.94492 0
	- 5 0.999918 1.01747e-05
	- 6 109.47 0.000677173
	----------------- Step 605000 ----- CPU = 1681.5575 (sec) ----------------
	-TotEng = -3336.5210 KinEng = 646.6653 Temp = 298.5451
	-PotEng = -3983.1863 E_bond = 0.1991 E_angle = 3.9485
	-E_dihed = 0.7414 E_impro = 0.0000 E_vdwl = 811.3030
	-E_coul = 14620.7287 E_long = -19420.1071 Press = 1342.6563
	-Volume = 10731.8365
	+ 2 1.08986 3.38982e-06
	+ 4 0.944874 0
	+ 5 0.999869 1.33411e-05
	+ 6 109.47 0.00131959
	+---------------- Step 605000 ----- CPU = 2010.3074 (sec) ----------------
	+TotEng = -3372.7448 KinEng = 645.1659 Temp = 297.8529
	+PotEng = -4017.9107 E_bond = 0.1815 E_angle = 4.7835
	+E_dihed = 0.1086 E_impro = 0.0000 E_vdwl = 720.0435
	+E_coul = 14769.3520 E_long = -19512.3797 Press = -1125.4227
	+Volume = 10975.7907
	SHAKE stats (type/ave/delta) on step 610000
	- 2 1.09006 3.07575e-07
	- 4 0.945048 0
	- 5 1.00005 3.83795e-06
	- 6 109.47 0.000382783
	----------------- Step 610000 ----- CPU = 1695.9052 (sec) ----------------
	-TotEng = -3307.3256 KinEng = 661.3296 Temp = 305.3152
	-PotEng = -3968.6552 E_bond = 0.7041 E_angle = 4.9627
	-E_dihed = 1.1869 E_impro = 0.0000 E_vdwl = 802.4330
	-E_coul = 14649.3342 E_long = -19427.2761 Press = 423.0979
	-Volume = 11393.4651
	+ 2 1.08991 4.3544e-07
	+ 4 0.944922 0
	+ 5 0.999919 3.80426e-06
	+ 6 109.47 0.000365861
	+---------------- Step 610000 ----- CPU = 2026.5838 (sec) ----------------
	+TotEng = -3390.2963 KinEng = 657.4091 Temp = 303.5052
	+PotEng = -4047.7055 E_bond = 1.0040 E_angle = 4.9449
	+E_dihed = 0.3407 E_impro = 0.0000 E_vdwl = 770.6283
	+E_coul = 14687.4417 E_long = -19512.0650 Press = -802.9389
	+Volume = 11062.5388
	SHAKE stats (type/ave/delta) on step 615000
	- 2 1.09001 3.99172e-07
	- 4 0.94501 0
	- 5 1.00001 5.22899e-06
	- 6 109.47 0.000453528
	----------------- Step 615000 ----- CPU = 1710.0352 (sec) ----------------
	-TotEng = -3385.1819 KinEng = 645.6717 Temp = 298.0864
	-PotEng = -4030.8535 E_bond = 1.8080 E_angle = 3.4876
	-E_dihed = 0.9361 E_impro = 0.0000 E_vdwl = 757.8376
	-E_coul = 14630.1131 E_long = -19425.0359 Press = -207.3300
	-Volume = 10929.5375
	+ 2 1.09006 1.00385e-06
	+ 4 0.945055 0
	+ 5 1.00006 5.11953e-06
	+ 6 109.47 0.000533167
	+---------------- Step 615000 ----- CPU = 2043.2249 (sec) ----------------
	+TotEng = -3331.3736 KinEng = 661.1101 Temp = 305.2139
	+PotEng = -3992.4837 E_bond = 0.1516 E_angle = 7.6810
	+E_dihed = 0.7704 E_impro = 0.0000 E_vdwl = 723.8838
	+E_coul = 14789.1305 E_long = -19514.1010 Press = -1013.0399
	+Volume = 10998.0283
	SHAKE stats (type/ave/delta) on step 620000
	- 2 1.0899 2.03137e-06
	- 4 0.944915 0
	- 5 0.999911 7.10106e-06
	- 6 109.47 0.000700327
	----------------- Step 620000 ----- CPU = 1724.4683 (sec) ----------------
	-TotEng = -3285.0755 KinEng = 644.1444 Temp = 297.3813
	-PotEng = -3929.2199 E_bond = 0.4653 E_angle = 3.5173
	-E_dihed = 0.1250 E_impro = 0.0000 E_vdwl = 740.0560
	-E_coul = 14749.7335 E_long = -19423.1170 Press = -144.3853
	-Volume = 11191.7386
	+ 2 1.09004 8.02663e-07
	+ 4 0.945033 0
	+ 5 1.00004 4.96564e-06
	+ 6 109.47 0.00046422
	+---------------- Step 620000 ----- CPU = 2059.3897 (sec) ----------------
	+TotEng = -3359.2318 KinEng = 630.9976 Temp = 291.3119
	+PotEng = -3990.2294 E_bond = 0.7151 E_angle = 3.0356
	+E_dihed = 0.2656 E_impro = 0.0000 E_vdwl = 769.1653
	+E_coul = 14748.8092 E_long = -19512.2202 Press = 215.9206
	+Volume = 10866.0196
	SHAKE stats (type/ave/delta) on step 625000
	- 2 1.08998 6.59096e-07
	- 4 0.944986 0
	- 5 0.999986 5.1446e-06
	- 6 109.47 0.000418124
	----------------- Step 625000 ----- CPU = 1738.5776 (sec) ----------------
	-TotEng = -3363.6372 KinEng = 617.2221 Temp = 284.9522
	-PotEng = -3980.8594 E_bond = 1.7388 E_angle = 2.4027
	-E_dihed = 1.5309 E_impro = 0.0000 E_vdwl = 813.1185
	-E_coul = 14624.3019 E_long = -19423.9522 Press = 1123.8917
	-Volume = 11013.7202
	+ 2 1.09002 4.94435e-07
	+ 4 0.945021 0
	+ 5 1.00002 4.63035e-06
	+ 6 109.47 0.000465526
	+---------------- Step 625000 ----- CPU = 2075.3916 (sec) ----------------
	+TotEng = -3317.4193 KinEng = 670.7380 Temp = 309.6588
	+PotEng = -3988.1573 E_bond = 0.8711 E_angle = 4.0669
	+E_dihed = 0.7475 E_impro = 0.0000 E_vdwl = 752.9287
	+E_coul = 14763.7218 E_long = -19510.4934 Press = 173.8376
	+Volume = 10898.3183
	SHAKE stats (type/ave/delta) on step 630000
	- 2 1.08988 1.17155e-06
	- 4 0.944898 0
	- 5 0.999893 5.07674e-06
	- 6 109.47 0.000562547
	----------------- Step 630000 ----- CPU = 1751.4981 (sec) ----------------
	-TotEng = -3335.8715 KinEng = 651.7455 Temp = 300.8905
	-PotEng = -3987.6169 E_bond = 0.1626 E_angle = 2.8718
	-E_dihed = 0.4418 E_impro = 0.0000 E_vdwl = 822.8465
	-E_coul = 14607.2226 E_long = -19421.1622 Press = 1083.1125
	-Volume = 11016.2684
	+ 2 1.08998 5.88532e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.42574e-06
	+ 6 109.47 0.000375057
	+---------------- Step 630000 ----- CPU = 2090.6342 (sec) ----------------
	+TotEng = -3331.8623 KinEng = 632.2787 Temp = 291.9033
	+PotEng = -3964.1411 E_bond = 0.5095 E_angle = 3.2354
	+E_dihed = 0.9793 E_impro = 0.0000 E_vdwl = 722.7219
	+E_coul = 14817.6266 E_long = -19509.2137 Press = -743.3779
	+Volume = 11034.5514
	SHAKE stats (type/ave/delta) on step 635000
	- 2 1.09006 2.83876e-07
	- 4 0.94505 0
	- 5 1.00005 5.49147e-06
	- 6 109.47 0.000577638
	----------------- Step 635000 ----- CPU = 1764.3809 (sec) ----------------
	-TotEng = -3357.9029 KinEng = 665.0972 Temp = 307.0546
	-PotEng = -4023.0001 E_bond = 0.4489 E_angle = 4.8856
	-E_dihed = 0.1258 E_impro = 0.0000 E_vdwl = 743.5320
	-E_coul = 14653.4144 E_long = -19425.4068 Press = -844.8865
	-Volume = 10967.5693
	+ 2 1.09007 1.50891e-06
	+ 4 0.945062 0
	+ 5 1.00007 7.35374e-06
	+ 6 109.47 0.000639975
	+---------------- Step 635000 ----- CPU = 2105.8794 (sec) ----------------
	+TotEng = -3316.0062 KinEng = 658.6350 Temp = 304.0712
	+PotEng = -3974.6412 E_bond = 0.0639 E_angle = 4.4499
	+E_dihed = 0.0711 E_impro = 0.0000 E_vdwl = 737.3087
	+E_coul = 14793.1050 E_long = -19509.6399 Press = -287.1022
	+Volume = 10873.4225
	SHAKE stats (type/ave/delta) on step 640000
	- 2 1.09018 6.71395e-06
	- 4 0.94516 1.66533e-15
	- 5 1.00017 1.22286e-05
	- 6 109.47 0.00149854
	----------------- Step 640000 ----- CPU = 1777.7401 (sec) ----------------
	-TotEng = -3339.6195 KinEng = 650.9363 Temp = 300.5169
	-PotEng = -3990.5558 E_bond = 0.0621 E_angle = 4.1910
	-E_dihed = 1.2463 E_impro = 0.0000 E_vdwl = 770.5929
	-E_coul = 14657.1858 E_long = -19423.8339 Press = 121.2463
	-Volume = 11018.1476
	+ 2 1.09014 1.05858e-06
	+ 4 0.945122 0
	+ 5 1.00013 4.55709e-06
	+ 6 109.47 0.000403816
	+---------------- Step 640000 ----- CPU = 2120.9685 (sec) ----------------
	+TotEng = -3279.7177 KinEng = 657.0528 Temp = 303.3407
	+PotEng = -3936.7705 E_bond = 0.2133 E_angle = 4.3351
	+E_dihed = 1.0277 E_impro = 0.0000 E_vdwl = 719.5524
	+E_coul = 14850.4088 E_long = -19512.3079 Press = -640.5654
	+Volume = 11023.2367
	SHAKE stats (type/ave/delta) on step 645000
	- 2 1.09002 2.02933e-06
	- 4 0.945019 0
	- 5 1.00002 9.38706e-06
	- 6 109.47 0.000810483
	----------------- Step 645000 ----- CPU = 1790.6587 (sec) ----------------
	-TotEng = -3389.2578 KinEng = 658.2584 Temp = 303.8973
	-PotEng = -4047.5162 E_bond = 0.7220 E_angle = 5.2791
	-E_dihed = 0.7707 E_impro = 0.0000 E_vdwl = 784.8596
	-E_coul = 14587.6650 E_long = -19426.8126 Press = 50.9293
	-Volume = 10883.5846
	+ 2 1.08993 1.26886e-06
	+ 4 0.94494 0
	+ 5 0.99994 7.19256e-06
	+ 6 109.47 0.000609348
	+---------------- Step 645000 ----- CPU = 2136.6084 (sec) ----------------
	+TotEng = -3302.7110 KinEng = 682.8570 Temp = 315.2537
	+PotEng = -3985.5679 E_bond = 0.0372 E_angle = 3.7804
	+E_dihed = 0.1804 E_impro = 0.0000 E_vdwl = 735.7855
	+E_coul = 14783.2915 E_long = -19508.6430 Press = -395.2596
	+Volume = 10917.7972
	SHAKE stats (type/ave/delta) on step 650000
	- 2 1.08999 3.65208e-07
	- 4 0.944995 0
	- 5 0.999995 4.07562e-06
	- 6 109.47 0.000382154
	----------------- Step 650000 ----- CPU = 1803.3205 (sec) ----------------
	-TotEng = -3352.4987 KinEng = 629.8070 Temp = 290.7622
	-PotEng = -3982.3058 E_bond = 0.9128 E_angle = 3.7621
	-E_dihed = 0.8962 E_impro = 0.0000 E_vdwl = 718.4048
	-E_coul = 14717.9581 E_long = -19424.2398 Press = -813.3181
	-Volume = 10970.4948
	+ 2 1.08993 4.47463e-06
	+ 4 0.944939 0
	+ 5 0.999935 8.46541e-06
	+ 6 109.47 0.00126777
	+---------------- Step 650000 ----- CPU = 2151.8576 (sec) ----------------
	+TotEng = -3391.2406 KinEng = 655.9161 Temp = 302.8159
	+PotEng = -4047.1567 E_bond = 0.7349 E_angle = 3.5503
	+E_dihed = 1.4355 E_impro = 0.0000 E_vdwl = 820.4389
	+E_coul = 14639.0967 E_long = -19512.4130 Press = 936.1543
	+Volume = 10833.9707
	SHAKE stats (type/ave/delta) on step 655000
	- 2 1.08992 1.89643e-07
	- 4 0.944935 0
	- 5 0.999932 3.91713e-06
	- 6 109.47 0.000382569
	----------------- Step 655000 ----- CPU = 1817.7229 (sec) ----------------
	-TotEng = -3336.5919 KinEng = 653.6505 Temp = 301.7700
	-PotEng = -3990.2425 E_bond = 0.4234 E_angle = 4.3041
	-E_dihed = 0.1964 E_impro = 0.0000 E_vdwl = 768.9353
	-E_coul = 14661.3530 E_long = -19425.4547 Press = 694.3120
	-Volume = 10637.0382
	+ 2 1.08983 1.31745e-06
	+ 4 0.944851 0
	+ 5 0.999843 5.00301e-06
	+ 6 109.47 0.000401618
	+---------------- Step 655000 ----- CPU = 2168.3456 (sec) ----------------
	+TotEng = -3296.9343 KinEng = 692.4131 Temp = 319.6655
	+PotEng = -3989.3474 E_bond = 0.6215 E_angle = 7.0148
	+E_dihed = 0.9912 E_impro = 0.0000 E_vdwl = 734.5424
	+E_coul = 14779.8423 E_long = -19512.3596 Press = -503.4820
	+Volume = 10834.4589
	SHAKE stats (type/ave/delta) on step 660000
	- 2 1.09003 2.18092e-06
	- 4 0.945029 0
	- 5 1.00003 7.39811e-06
	- 6 109.47 0.000734907
	----------------- Step 660000 ----- CPU = 1831.4567 (sec) ----------------
	-TotEng = -3350.4408 KinEng = 675.8692 Temp = 312.0277
	-PotEng = -4026.3100 E_bond = 0.1879 E_angle = 3.8288
	-E_dihed = 0.9133 E_impro = 0.0000 E_vdwl = 772.9844
	-E_coul = 14621.6322 E_long = -19425.8567 Press = 130.4426
	-Volume = 10863.0607
	+ 2 1.09 1.57144e-06
	+ 4 0.945002 0
	+ 5 1 1.01156e-05
	+ 6 109.47 0.000608034
	+---------------- Step 660000 ----- CPU = 2185.0189 (sec) ----------------
	+TotEng = -3368.0153 KinEng = 654.8490 Temp = 302.3233
	+PotEng = -4022.8643 E_bond = 0.0440 E_angle = 5.3146
	+E_dihed = 0.2416 E_impro = 0.0000 E_vdwl = 833.8730
	+E_coul = 14648.3455 E_long = -19510.6829 Press = 607.4825
	+Volume = 11229.7422
	SHAKE stats (type/ave/delta) on step 665000
	- 2 1.0901 1.39258e-06
	- 4 0.945085 0
	- 5 1.00009 6.31856e-06
	- 6 109.47 0.00053767
	----------------- Step 665000 ----- CPU = 1845.0787 (sec) ----------------
	-TotEng = -3429.5406 KinEng = 621.0452 Temp = 286.7172
	-PotEng = -4050.5858 E_bond = 0.2861 E_angle = 2.8098
	-E_dihed = 0.8099 E_impro = 0.0000 E_vdwl = 805.7471
	-E_coul = 14567.3903 E_long = -19427.6291 Press = 210.7136
	-Volume = 10973.1862
	+ 2 1.08993 7.57358e-07
	+ 4 0.944943 0
	+ 5 0.999941 3.76452e-06
	+ 6 109.47 0.000372715
	+---------------- Step 665000 ----- CPU = 2202.0030 (sec) ----------------
	+TotEng = -3373.5224 KinEng = 642.4949 Temp = 296.6198
	+PotEng = -4016.0173 E_bond = 0.1890 E_angle = 4.0993
	+E_dihed = 0.9266 E_impro = 0.0000 E_vdwl = 772.2226
	+E_coul = 14718.1981 E_long = -19511.6529 Press = -337.9830
	+Volume = 11097.7491
	SHAKE stats (type/ave/delta) on step 670000
	- 2 1.08993 1.8394e-06
	- 4 0.94494 0
	- 5 0.999937 9.66633e-06
	- 6 109.47 0.00105419
	----------------- Step 670000 ----- CPU = 1858.7439 (sec) ----------------
	-TotEng = -3355.7237 KinEng = 648.4119 Temp = 299.3515
	-PotEng = -4004.1356 E_bond = 0.6994 E_angle = 5.3152
	-E_dihed = 1.2726 E_impro = 0.0000 E_vdwl = 725.1982
	-E_coul = 14686.9233 E_long = -19423.5443 Press = -1016.3764
	-Volume = 11005.9220
	+ 2 1.0899 2.64071e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.2131e-06
	+ 6 109.47 0.000627937
	+---------------- Step 670000 ----- CPU = 2219.0427 (sec) ----------------
	+TotEng = -3319.0970 KinEng = 635.7548 Temp = 293.5081
	+PotEng = -3954.8518 E_bond = 0.1762 E_angle = 5.1062
	+E_dihed = 0.1371 E_impro = 0.0000 E_vdwl = 739.7343
	+E_coul = 14813.8992 E_long = -19513.9048 Press = -430.7662
	+Volume = 11007.3521
	SHAKE stats (type/ave/delta) on step 675000
	- 2 1.08994 6.42771e-07
	- 4 0.944946 0
	- 5 0.999943 4.01676e-06
	- 6 109.47 0.000407288
	----------------- Step 675000 ----- CPU = 1872.6344 (sec) ----------------
	-TotEng = -3363.0028 KinEng = 667.2355 Temp = 308.0418
	-PotEng = -4030.2383 E_bond = 0.0481 E_angle = 2.3482
	-E_dihed = 1.5613 E_impro = 0.0000 E_vdwl = 768.3725
	-E_coul = 14619.7640 E_long = -19422.3325 Press = -40.8423
	-Volume = 10860.6736
	+ 2 1.09003 2.31699e-07
	+ 4 0.945023 0
	+ 5 1.00003 3.9079e-06
	+ 6 109.47 0.000361694
	+---------------- Step 675000 ----- CPU = 2236.9299 (sec) ----------------
	+TotEng = -3368.0673 KinEng = 649.9940 Temp = 300.0819
	+PotEng = -4018.0613 E_bond = 1.3253 E_angle = 3.2472
	+E_dihed = 0.2604 E_impro = 0.0000 E_vdwl = 769.8140
	+E_coul = 14717.8217 E_long = -19510.5297 Press = -250.2360
	+Volume = 10867.3897
	SHAKE stats (type/ave/delta) on step 680000
	- 2 1.08998 7.70667e-07
	- 4 0.944985 0
	- 5 0.999983 5.87349e-06
	- 6 109.47 0.000470757
	----------------- Step 680000 ----- CPU = 1886.6549 (sec) ----------------
	-TotEng = -3375.7952 KinEng = 655.0606 Temp = 302.4210
	-PotEng = -4030.8559 E_bond = 0.2907 E_angle = 2.6715
	-E_dihed = 0.3410 E_impro = 0.0000 E_vdwl = 799.4989
	-E_coul = 14590.2673 E_long = -19423.9252 Press = 147.3439
	-Volume = 11050.3098
	+ 2 1.09 6.52624e-07
	+ 4 0.945001 0
	+ 5 1 3.73153e-06
	+ 6 109.47 0.000338212
	+---------------- Step 680000 ----- CPU = 2253.8031 (sec) ----------------
	+TotEng = -3337.1203 KinEng = 645.6969 Temp = 298.0981
	+PotEng = -3982.8172 E_bond = 0.0021 E_angle = 4.7730
	+E_dihed = 0.3170 E_impro = 0.0000 E_vdwl = 793.0648
	+E_coul = 14728.1759 E_long = -19509.1500 Press = 714.8781
	+Volume = 10889.8077
	SHAKE stats (type/ave/delta) on step 685000
	- 2 1.09005 1.37673e-06
	- 4 0.945046 0
	- 5 1.00005 5.94638e-06
	- 6 109.47 0.000662941
	----------------- Step 685000 ----- CPU = 1900.3550 (sec) ----------------
	-TotEng = -3323.7139 KinEng = 674.1979 Temp = 311.2561
	-PotEng = -3997.9118 E_bond = 0.7437 E_angle = 2.7180
	-E_dihed = 1.1630 E_impro = 0.0000 E_vdwl = 751.2557
	-E_coul = 14668.5679 E_long = -19422.3600 Press = -130.6134
	-Volume = 10847.1795
	+ 2 1.08992 3.9449e-08
	+ 4 0.944928 0
	+ 5 0.999925 3.51801e-06
	+ 6 109.47 0.000347556
	+---------------- Step 685000 ----- CPU = 2271.2355 (sec) ----------------
	+TotEng = -3340.5763 KinEng = 646.7275 Temp = 298.5738
	+PotEng = -3987.3037 E_bond = 0.3741 E_angle = 1.9598
	+E_dihed = 0.0250 E_impro = 0.0000 E_vdwl = 763.9155
	+E_coul = 14759.2495 E_long = -19512.8277 Press = 85.1101
	+Volume = 10862.0226
	SHAKE stats (type/ave/delta) on step 690000
	- 2 1.09004 5.11028e-07
	- 4 0.945038 0
	- 5 1.00004 4.02592e-06
	- 6 109.47 0.000417172
	----------------- Step 690000 ----- CPU = 1914.5880 (sec) ----------------
	-TotEng = -3291.1074 KinEng = 667.9329 Temp = 308.3637
	-PotEng = -3959.0404 E_bond = 0.1231 E_angle = 5.1795
	-E_dihed = 1.2343 E_impro = 0.0000 E_vdwl = 720.4093
	-E_coul = 14734.8042 E_long = -19420.7908 Press = -514.0493
	-Volume = 10942.0648
	+ 2 1.08997 1.41546e-06
	+ 4 0.944976 0
	+ 5 0.999977 1.07463e-05
	+ 6 109.47 0.000909326
	+---------------- Step 690000 ----- CPU = 2288.6185 (sec) ----------------
	+TotEng = -3328.2494 KinEng = 664.4115 Temp = 306.7380
	+PotEng = -3992.6609 E_bond = 1.7411 E_angle = 2.6232
	+E_dihed = 1.6178 E_impro = 0.0000 E_vdwl = 721.2357
	+E_coul = 14793.4986 E_long = -19513.3773 Press = -821.6515
	+Volume = 10974.5990
	SHAKE stats (type/ave/delta) on step 695000
	- 2 1.09007 2.68149e-07
	- 4 0.945062 0
	- 5 1.00007 4.38829e-06
	- 6 109.47 0.000409028
	----------------- Step 695000 ----- CPU = 1928.9683 (sec) ----------------
	-TotEng = -3345.8850 KinEng = 660.9513 Temp = 305.1405
	-PotEng = -4006.8363 E_bond = 0.3782 E_angle = 5.3082
	-E_dihed = 0.2501 E_impro = 0.0000 E_vdwl = 723.7019
	-E_coul = 14685.6086 E_long = -19422.0833 Press = -1356.0303
	-Volume = 11138.5132
	+ 2 1.09 9.41634e-07
	+ 4 0.944999 0
	+ 5 1 5.1528e-06
	+ 6 109.47 0.000515286
	+---------------- Step 695000 ----- CPU = 2306.1931 (sec) ----------------
	+TotEng = -3332.7387 KinEng = 642.3934 Temp = 296.5729
	+PotEng = -3975.1321 E_bond = 0.0881 E_angle = 3.5054
	+E_dihed = 1.5244 E_impro = 0.0000 E_vdwl = 718.9446
	+E_coul = 14813.4511 E_long = -19512.6457 Press = -709.6340
	+Volume = 11011.3306
	SHAKE stats (type/ave/delta) on step 700000
	- 2 1.09011 8.66123e-07
	- 4 0.945097 0
	- 5 1.0001 4.55574e-06
	- 6 109.47 0.000434315
	----------------- Step 700000 ----- CPU = 1942.8293 (sec) ----------------
	-TotEng = -3350.2916 KinEng = 654.1423 Temp = 301.9971
	-PotEng = -4004.4339 E_bond = 0.5699 E_angle = 2.8444
	-E_dihed = 0.3550 E_impro = 0.0000 E_vdwl = 794.1368
	-E_coul = 14621.8768 E_long = -19424.2167 Press = 707.6767
	-Volume = 10898.2364
	+ 2 1.09001 1.6043e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.47202e-05
	+ 6 109.47 0.00187717
	+---------------- Step 700000 ----- CPU = 2322.8632 (sec) ----------------
	+TotEng = -3299.4698 KinEng = 646.2787 Temp = 298.3666
	+PotEng = -3945.7485 E_bond = 0.5926 E_angle = 2.1513
	+E_dihed = 0.1965 E_impro = 0.0000 E_vdwl = 729.9609
	+E_coul = 14833.7119 E_long = -19512.3617 Press = -447.2285
	+Volume = 11092.6070
	SHAKE stats (type/ave/delta) on step 705000
	- 2 1.09002 6.88882e-08
	- 4 0.945015 0
	- 5 1.00002 3.99723e-06
	- 6 109.47 0.000374356
	----------------- Step 705000 ----- CPU = 1956.7639 (sec) ----------------
	-TotEng = -3344.7263 KinEng = 651.0200 Temp = 300.5556
	-PotEng = -3995.7463 E_bond = 0.1504 E_angle = 3.6050
	-E_dihed = 0.7886 E_impro = 0.0000 E_vdwl = 723.8172
	-E_coul = 14700.8774 E_long = -19424.9850 Press = -760.7320
	-Volume = 10930.3000
	+ 2 1.09007 1.15759e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.68331e-06
	+ 6 109.47 0.000395489
	+---------------- Step 705000 ----- CPU = 2340.6294 (sec) ----------------
	+TotEng = -3370.4289 KinEng = 656.0439 Temp = 302.8750
	+PotEng = -4026.4728 E_bond = 0.7659 E_angle = 3.8427
	+E_dihed = 0.7904 E_impro = 0.0000 E_vdwl = 793.8834
	+E_coul = 14686.1890 E_long = -19511.9440 Press = 137.5538
	+Volume = 10865.9034
	SHAKE stats (type/ave/delta) on step 710000
	- 2 1.09012 5.05342e-06
	- 4 0.945108 0
	- 5 1.00011 1.39085e-05
	- 6 109.47 0.00159834
	----------------- Step 710000 ----- CPU = 1971.1782 (sec) ----------------
	-TotEng = -3320.9632 KinEng = 665.1079 Temp = 307.0595
	-PotEng = -3986.0711 E_bond = 0.7771 E_angle = 2.3388
	-E_dihed = 0.0806 E_impro = 0.0000 E_vdwl = 764.3404
	-E_coul = 14671.1645 E_long = -19424.7723 Press = 204.5076
	-Volume = 11047.6842
	+ 2 1.09005 9.08465e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.5704e-06
	+ 6 109.47 0.000396592
	+---------------- Step 710000 ----- CPU = 2357.8269 (sec) ----------------
	+TotEng = -3364.0465 KinEng = 593.1120 Temp = 273.8213
	+PotEng = -3957.1586 E_bond = 0.3551 E_angle = 2.5764
	+E_dihed = 0.3287 E_impro = 0.0000 E_vdwl = 790.9759
	+E_coul = 14761.9445 E_long = -19513.3392 Press = 264.0083
	+Volume = 11203.0317
	SHAKE stats (type/ave/delta) on step 715000
	- 2 1.08998 3.1421e-07
	- 4 0.944979 0
	- 5 0.999979 4.3312e-06
	- 6 109.47 0.000429805
	----------------- Step 715000 ----- CPU = 1985.3920 (sec) ----------------
	-TotEng = -3321.4405 KinEng = 663.3032 Temp = 306.2263
	-PotEng = -3984.7437 E_bond = 0.4476 E_angle = 3.6126
	-E_dihed = 1.6069 E_impro = 0.0000 E_vdwl = 741.9473
	-E_coul = 14691.1397 E_long = -19423.4979 Press = -283.3624
	-Volume = 10972.6970
	+ 2 1.08998 6.78621e-07
	+ 4 0.944978 0
	+ 5 0.999978 3.94602e-06
	+ 6 109.47 0.000414975
	+---------------- Step 715000 ----- CPU = 2374.8279 (sec) ----------------
	+TotEng = -3400.8998 KinEng = 624.4058 Temp = 288.2686
	+PotEng = -4025.3056 E_bond = 0.5658 E_angle = 3.6743
	+E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 764.8902
	+E_coul = 14717.4841 E_long = -19512.9584 Press = -428.3133
	+Volume = 10907.3571
	SHAKE stats (type/ave/delta) on step 720000
	- 2 1.09 2.81902e-06
	- 4 0.945002 0
	- 5 1 6.02225e-06
	- 6 109.47 0.000655899
	----------------- Step 720000 ----- CPU = 1999.2796 (sec) ----------------
	-TotEng = -3432.4075 KinEng = 634.5439 Temp = 292.9491
	-PotEng = -4066.9514 E_bond = 1.7777 E_angle = 3.7165
	-E_dihed = 2.8193 E_impro = 0.0000 E_vdwl = 782.9644
	-E_coul = 14566.0910 E_long = -19424.3204 Press = 43.4413
	-Volume = 10846.1178
	+ 2 1.09001 1.51298e-06
	+ 4 0.945009 0
	+ 5 1.00001 7.22233e-06
	+ 6 109.47 0.000727019
	+---------------- Step 720000 ----- CPU = 2392.0025 (sec) ----------------
	+TotEng = -3384.5747 KinEng = 646.4758 Temp = 298.4577
	+PotEng = -4031.0504 E_bond = 0.1498 E_angle = 5.0492
	+E_dihed = 1.3531 E_impro = 0.0000 E_vdwl = 810.5526
	+E_coul = 14664.3841 E_long = -19512.5393 Press = 913.4755
	+Volume = 10729.0265
	SHAKE stats (type/ave/delta) on step 725000
	- 2 1.09012 3.63589e-06
	- 4 0.945098 0
	- 5 1.00011 7.66521e-06
	- 6 109.47 0.000775
	----------------- Step 725000 ----- CPU = 2012.9779 (sec) ----------------
	-TotEng = -3327.1679 KinEng = 670.1632 Temp = 309.3934
	-PotEng = -3997.3311 E_bond = 0.0457 E_angle = 6.7274
	-E_dihed = 1.4099 E_impro = 0.0000 E_vdwl = 792.3754
	-E_coul = 14627.8313 E_long = -19425.7208 Press = 420.7856
	-Volume = 10893.5145
	+ 2 1.09004 1.63793e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.92376e-06
	+ 6 109.47 0.000382857
	+---------------- Step 725000 ----- CPU = 2409.6520 (sec) ----------------
	+TotEng = -3397.8623 KinEng = 659.0294 Temp = 304.2533
	+PotEng = -4056.8917 E_bond = 0.1036 E_angle = 2.6418
	+E_dihed = 0.3056 E_impro = 0.0000 E_vdwl = 856.2588
	+E_coul = 14596.7363 E_long = -19512.9379 Press = 1250.8007
	+Volume = 10933.7686
	SHAKE stats (type/ave/delta) on step 730000
	- 2 1.09019 4.99538e-06
	- 4 0.945166 0
	- 5 1.00017 9.96995e-06
	- 6 109.47 0.00135231
	----------------- Step 730000 ----- CPU = 2026.7890 (sec) ----------------
	-TotEng = -3375.8406 KinEng = 660.4745 Temp = 304.9204
	-PotEng = -4036.3151 E_bond = 0.3245 E_angle = 6.5444
	-E_dihed = 2.1510 E_impro = 0.0000 E_vdwl = 798.6728
	-E_coul = 14580.1860 E_long = -19424.1939 Press = 383.7748
	-Volume = 10943.0783
	+ 2 1.09 6.87713e-08
	+ 4 0.944996 0
	+ 5 0.999996 3.37523e-06
	+ 6 109.47 0.000359369
	+---------------- Step 730000 ----- CPU = 2426.6846 (sec) ----------------
	+TotEng = -3268.8540 KinEng = 674.3295 Temp = 311.3169
	+PotEng = -3943.1835 E_bond = 0.1443 E_angle = 3.2241
	+E_dihed = 1.7509 E_impro = 0.0000 E_vdwl = 690.9829
	+E_coul = 14873.0196 E_long = -19512.3053 Press = -962.8847
	+Volume = 11128.5301
	SHAKE stats (type/ave/delta) on step 735000
	- 2 1.09003 1.25626e-06
	- 4 0.945026 0
	- 5 1.00003 4.22458e-06
	- 6 109.47 0.000450248
	----------------- Step 735000 ----- CPU = 2040.5030 (sec) ----------------
	-TotEng = -3374.0310 KinEng = 628.7838 Temp = 290.2898
	-PotEng = -4002.8148 E_bond = 1.1346 E_angle = 6.0811
	-E_dihed = 1.8522 E_impro = 0.0000 E_vdwl = 773.9069
	-E_coul = 14639.3004 E_long = -19425.0899 Press = -117.9651
	-Volume = 11201.9165
	+ 2 1.09005 8.12586e-07
	+ 4 0.945048 0
	+ 5 1.00005 5.98904e-06
	+ 6 109.47 0.000677708
	+---------------- Step 735000 ----- CPU = 2443.5596 (sec) ----------------
	+TotEng = -3301.4787 KinEng = 659.7152 Temp = 304.5699
	+PotEng = -3961.1939 E_bond = 0.8136 E_angle = 2.9836
	+E_dihed = 0.6262 E_impro = 0.0000 E_vdwl = 774.3274
	+E_coul = 14768.8976 E_long = -19508.8423 Press = 238.5646
	+Volume = 11039.3417
	SHAKE stats (type/ave/delta) on step 740000
	- 2 1.09009 6.38709e-07
	- 4 0.945075 0
	- 5 1.00008 4.0987e-06
	- 6 109.47 0.000396615
	----------------- Step 740000 ----- CPU = 2054.1106 (sec) ----------------
	-TotEng = -3335.7160 KinEng = 663.1420 Temp = 306.1519
	-PotEng = -3998.8580 E_bond = 1.0202 E_angle = 4.8182
	-E_dihed = 1.2977 E_impro = 0.0000 E_vdwl = 719.4277
	-E_coul = 14699.3665 E_long = -19424.7884 Press = -878.5013
	-Volume = 10794.7373
	+ 2 1.08995 1.1374e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.40453e-06
	+ 6 109.47 0.000594286
	+---------------- Step 740000 ----- CPU = 2460.5493 (sec) ----------------
	+TotEng = -3303.5379 KinEng = 641.0251 Temp = 295.9412
	+PotEng = -3944.5630 E_bond = 0.6875 E_angle = 4.9340
	+E_dihed = 0.5018 E_impro = 0.0000 E_vdwl = 736.5085
	+E_coul = 14824.4866 E_long = -19511.6815 Press = -746.2599
	+Volume = 11369.9111
	SHAKE stats (type/ave/delta) on step 745000
	- 2 1.09002 2.37676e-06
	- 4 0.945016 0
	- 5 1.00002 4.97778e-06
	- 6 109.47 0.000516155
	----------------- Step 745000 ----- CPU = 2067.6966 (sec) ----------------
	-TotEng = -3319.2424 KinEng = 656.0861 Temp = 302.8944
	-PotEng = -3975.3285 E_bond = 1.1479 E_angle = 2.8843
	-E_dihed = 0.4334 E_impro = 0.0000 E_vdwl = 792.3319
	-E_coul = 14652.4338 E_long = -19424.5597 Press = 1091.1769
	-Volume = 10862.4465
	+ 2 1.08995 1.73178e-06
	+ 4 0.944954 0
	+ 5 0.999951 5.87327e-06
	+ 6 109.47 0.000580155
	+---------------- Step 745000 ----- CPU = 2477.8029 (sec) ----------------
	+TotEng = -3380.9943 KinEng = 648.6434 Temp = 299.4584
	+PotEng = -4029.6376 E_bond = 0.5946 E_angle = 5.8289
	+E_dihed = 0.8826 E_impro = 0.0000 E_vdwl = 792.8024
	+E_coul = 14684.1589 E_long = -19513.9050 Press = 222.3009
	+Volume = 10817.7974
	SHAKE stats (type/ave/delta) on step 750000
	- 2 1.08995 3.17651e-06
	- 4 0.944955 0
	- 5 0.999953 9.17341e-06
	- 6 109.47 0.000762175
	----------------- Step 750000 ----- CPU = 2081.4320 (sec) ----------------
	-TotEng = -3392.5471 KinEng = 627.3697 Temp = 289.6370
	-PotEng = -4019.9168 E_bond = 0.3002 E_angle = 3.4645
	-E_dihed = 1.1905 E_impro = 0.0000 E_vdwl = 749.6915
	-E_coul = 14649.8348 E_long = -19424.3982 Press = -685.7394
	-Volume = 11054.1607
	+ 2 1.09001 1.35671e-06
	+ 4 0.945014 0
	+ 5 1.00001 8.03904e-06
	+ 6 109.47 0.000933044
	+---------------- Step 750000 ----- CPU = 2495.0790 (sec) ----------------
	+TotEng = -3316.5166 KinEng = 675.7358 Temp = 311.9661
	+PotEng = -3992.2525 E_bond = 0.9607 E_angle = 2.4583
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 749.7112
	+E_coul = 14766.8939 E_long = -19512.8755 Press = -466.6989
	+Volume = 11034.6913
	SHAKE stats (type/ave/delta) on step 755000
	- 2 1.09 2.85155e-07
	- 4 0.944999 0
	- 5 0.999999 3.77215e-06
	- 6 109.47 0.000445125
	----------------- Step 755000 ----- CPU = 2094.4524 (sec) ----------------
	-TotEng = -3388.9082 KinEng = 628.2794 Temp = 290.0570
	-PotEng = -4017.1876 E_bond = 0.3422 E_angle = 1.7571
	-E_dihed = 0.0863 E_impro = 0.0000 E_vdwl = 747.2986
	-E_coul = 14655.8997 E_long = -19422.5714 Press = -715.8265
	-Volume = 11020.5335
	+ 2 1.09003 3.07666e-06
	+ 4 0.945026 0
	+ 5 1.00003 5.21931e-06
	+ 6 109.47 0.000465758
	+---------------- Step 755000 ----- CPU = 2510.8416 (sec) ----------------
	+TotEng = -3337.5102 KinEng = 690.7891 Temp = 318.9157
	+PotEng = -4028.2993 E_bond = 0.4094 E_angle = 2.5615
	+E_dihed = 0.2281 E_impro = 0.0000 E_vdwl = 828.7340
	+E_coul = 14650.6008 E_long = -19510.8330 Press = 484.8669
	+Volume = 11295.0763
	SHAKE stats (type/ave/delta) on step 760000
	- 2 1.09002 1.96276e-06
	- 4 0.945018 0
	- 5 1.00002 7.39368e-06
	- 6 109.47 0.0006306
	----------------- Step 760000 ----- CPU = 2107.7964 (sec) ----------------
	-TotEng = -3340.6489 KinEng = 651.9428 Temp = 300.9816
	-PotEng = -3992.5917 E_bond = 0.1111 E_angle = 2.6419
	-E_dihed = 2.0098 E_impro = 0.0000 E_vdwl = 788.0260
	-E_coul = 14636.9069 E_long = -19422.2873 Press = 772.8385
	-Volume = 10801.2640
	+ 2 1.09003 1.48053e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.0816e-05
	+ 6 109.47 0.000752112
	+---------------- Step 760000 ----- CPU = 2526.4686 (sec) ----------------
	+TotEng = -3427.8264 KinEng = 609.8720 Temp = 281.5588
	+PotEng = -4037.6984 E_bond = 0.4534 E_angle = 2.5869
	+E_dihed = 0.0999 E_impro = 0.0000 E_vdwl = 738.8067
	+E_coul = 14733.5477 E_long = -19513.1930 Press = -749.8233
	+Volume = 10996.5660
	SHAKE stats (type/ave/delta) on step 765000
	- 2 1.08997 1.14401e-06
	- 4 0.944976 0
	- 5 0.999975 6.75574e-06
	- 6 109.47 0.000639344
	----------------- Step 765000 ----- CPU = 2121.1074 (sec) ----------------
	-TotEng = -3298.6157 KinEng = 686.0172 Temp = 316.7127
	-PotEng = -3984.6329 E_bond = 0.0287 E_angle = 4.4521
	-E_dihed = 1.1832 E_impro = 0.0000 E_vdwl = 757.8357
	-E_coul = 14675.1997 E_long = -19423.3323 Press = 19.4307
	-Volume = 11020.8490
	+ 2 1.0901 1.05674e-06
	+ 4 0.94509 0
	+ 5 1.0001 7.41385e-06
	+ 6 109.47 0.000573533
	+---------------- Step 765000 ----- CPU = 2541.8821 (sec) ----------------
	+TotEng = -3399.3032 KinEng = 625.3625 Temp = 288.7103
	+PotEng = -4024.6657 E_bond = 0.1579 E_angle = 3.4720
	+E_dihed = 1.1388 E_impro = 0.0000 E_vdwl = 761.6370
	+E_coul = 14719.7538 E_long = -19510.8253 Press = -577.3093
	+Volume = 11189.7670
	SHAKE stats (type/ave/delta) on step 770000
	- 2 1.09 2.80744e-06
	- 4 0.945001 0
	- 5 1 1.02502e-05
	- 6 109.47 0.000919606
	----------------- Step 770000 ----- CPU = 2134.2001 (sec) ----------------
	-TotEng = -3406.4168 KinEng = 647.3046 Temp = 298.8403
	-PotEng = -4053.7215 E_bond = 0.5748 E_angle = 2.1822
	-E_dihed = 0.9496 E_impro = 0.0000 E_vdwl = 724.0991
	-E_coul = 14642.0028 E_long = -19423.5300 Press = -1453.1366
	-Volume = 11041.9161
	+ 2 1.08998 9.65989e-07
	+ 4 0.944979 0
	+ 5 0.999978 5.46148e-06
	+ 6 109.47 0.000520313
	+---------------- Step 770000 ----- CPU = 2557.2804 (sec) ----------------
	+TotEng = -3303.0997 KinEng = 686.8938 Temp = 317.1174
	+PotEng = -3989.9935 E_bond = 0.3176 E_angle = 6.0181
	+E_dihed = 0.6440 E_impro = 0.0000 E_vdwl = 718.0080
	+E_coul = 14797.8705 E_long = -19512.8518 Press = -592.1673
	+Volume = 10786.0831
	SHAKE stats (type/ave/delta) on step 775000
	- 2 1.08992 2.14714e-06
	- 4 0.94493 0
	- 5 0.999927 2.00488e-05
	- 6 109.47 0.00142723
	----------------- Step 775000 ----- CPU = 2147.6545 (sec) ----------------
	-TotEng = -3298.3679 KinEng = 658.8786 Temp = 304.1836
	-PotEng = -3957.2465 E_bond = 0.2653 E_angle = 4.9424
	-E_dihed = 0.0731 E_impro = 0.0000 E_vdwl = 734.4762
	-E_coul = 14725.0112 E_long = -19422.0147 Press = -676.1528
	-Volume = 11198.7120
	+ 2 1.08989 4.81468e-07
	+ 4 0.944905 0
	+ 5 0.999901 3.99088e-06
	+ 6 109.47 0.000378314
	+---------------- Step 775000 ----- CPU = 2572.9456 (sec) ----------------
	+TotEng = -3446.1204 KinEng = 627.2982 Temp = 289.6040
	+PotEng = -4073.4187 E_bond = 0.0798 E_angle = 2.6781
	+E_dihed = 0.8494 E_impro = 0.0000 E_vdwl = 788.5196
	+E_coul = 14648.8185 E_long = -19514.3640 Press = 105.0855
	+Volume = 10794.6966
	SHAKE stats (type/ave/delta) on step 780000
	- 2 1.08989 1.26978e-06
	- 4 0.9449 1.33227e-15
	- 5 0.999896 9.09382e-06
	- 6 109.47 0.000582935
	----------------- Step 780000 ----- CPU = 2161.3688 (sec) ----------------
	-TotEng = -3364.1065 KinEng = 668.6645 Temp = 308.7015
	-PotEng = -4032.7710 E_bond = 0.8010 E_angle = 4.1138
	-E_dihed = 0.7755 E_impro = 0.0000 E_vdwl = 823.2231
	-E_coul = 14563.8110 E_long = -19425.4955 Press = 1362.5893
	-Volume = 10719.7777
	+ 2 1.09005 5.50779e-07
	+ 4 0.945043 0
	+ 5 1.00005 5.61473e-06
	+ 6 109.47 0.000549909
	+---------------- Step 780000 ----- CPU = 2589.6696 (sec) ----------------
	+TotEng = -3329.4885 KinEng = 657.3955 Temp = 303.4990
	+PotEng = -3986.8840 E_bond = 0.1514 E_angle = 6.2145
	+E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 793.2367
	+E_coul = 14726.5894 E_long = -19513.1858 Press = 231.4813
	+Volume = 11193.7836
	SHAKE stats (type/ave/delta) on step 785000
	- 2 1.09 3.84556e-06
	- 4 0.945 0
	- 5 0.999999 8.33296e-06
	- 6 109.47 0.000700733
	----------------- Step 785000 ----- CPU = 2175.0399 (sec) ----------------
	-TotEng = -3341.3459 KinEng = 646.4930 Temp = 298.4656
	-PotEng = -3987.8389 E_bond = 0.0634 E_angle = 4.5427
	-E_dihed = 1.4356 E_impro = 0.0000 E_vdwl = 727.2654
	-E_coul = 14704.4204 E_long = -19425.5664 Press = -942.2499
	-Volume = 11193.2659
	+ 2 1.08988 1.26505e-06
	+ 4 0.944899 0
	+ 5 0.999894 4.59534e-06
	+ 6 109.47 0.00044268
	+---------------- Step 785000 ----- CPU = 2606.5578 (sec) ----------------
	+TotEng = -3298.7965 KinEng = 658.2442 Temp = 303.8908
	+PotEng = -3957.0407 E_bond = 0.0164 E_angle = 3.1728
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 777.9277
	+E_coul = 14772.1874 E_long = -19510.9569 Press = 689.9447
	+Volume = 10967.6021
	SHAKE stats (type/ave/delta) on step 790000
	- 2 1.09 4.44281e-07
	- 4 0.944999 0
	- 5 1 3.8749e-06
	- 6 109.47 0.000377783
	----------------- Step 790000 ----- CPU = 2188.9710 (sec) ----------------
	-TotEng = -3309.8319 KinEng = 683.0239 Temp = 315.3308
	-PotEng = -3992.8559 E_bond = 0.3193 E_angle = 3.8094
	-E_dihed = 0.9928 E_impro = 0.0000 E_vdwl = 756.5833
	-E_coul = 14666.1104 E_long = -19420.6710 Press = -174.7273
	-Volume = 11002.5191
	+ 2 1.08999 3.31294e-07
	+ 4 0.944995 0
	+ 5 0.999995 4.17145e-06
	+ 6 109.47 0.000410847
	+---------------- Step 790000 ----- CPU = 2624.7412 (sec) ----------------
	+TotEng = -3364.7510 KinEng = 644.9928 Temp = 297.7730
	+PotEng = -4009.7438 E_bond = 0.9704 E_angle = 3.4794
	+E_dihed = 0.7273 E_impro = 0.0000 E_vdwl = 753.8344
	+E_coul = 14740.5586 E_long = -19509.3138 Press = -347.6725
	+Volume = 10854.6081
	SHAKE stats (type/ave/delta) on step 795000
	- 2 1.08994 8.9922e-07
	- 4 0.944952 0
	- 5 0.999949 5.86543e-06
	- 6 109.47 0.000524502
	----------------- Step 795000 ----- CPU = 2202.9433 (sec) ----------------
	-TotEng = -3350.6896 KinEng = 637.9914 Temp = 294.5407
	-PotEng = -3988.6810 E_bond = 0.6152 E_angle = 6.5717
	-E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 784.0450
	-E_coul = 14643.1284 E_long = -19423.2039 Press = 902.8390
	-Volume = 10665.8405
	+ 2 1.08993 3.01532e-07
	+ 4 0.944941 0
	+ 5 0.999939 5.72528e-06
	+ 6 109.47 0.000471864
	+---------------- Step 795000 ----- CPU = 2641.6397 (sec) ----------------
	+TotEng = -3330.1584 KinEng = 651.5829 Temp = 300.8154
	+PotEng = -3981.7412 E_bond = 0.3352 E_angle = 1.3391
	+E_dihed = 0.2466 E_impro = 0.0000 E_vdwl = 736.2932
	+E_coul = 14790.3160 E_long = -19510.2713 Press = -552.5015
	+Volume = 11094.5246
	SHAKE stats (type/ave/delta) on step 800000
	- 2 1.08993 5.04345e-07
	- 4 0.94494 0
	- 5 0.999939 3.99608e-06
	- 6 109.47 0.00037781
	----------------- Step 800000 ----- CPU = 2217.0637 (sec) ----------------
	-TotEng = -3382.4810 KinEng = 645.6100 Temp = 298.0579
	-PotEng = -4028.0910 E_bond = 0.8327 E_angle = 8.2741
	-E_dihed = 0.2368 E_impro = 0.0000 E_vdwl = 742.3731
	-E_coul = 14643.3738 E_long = -19423.1816 Press = -649.2366
	-Volume = 11036.8965
	+ 2 1.09014 1.28871e-06
	+ 4 0.945121 0
	+ 5 1.00013 5.46071e-06
	+ 6 109.47 0.000456658
	+---------------- Step 800000 ----- CPU = 2658.7208 (sec) ----------------
	+TotEng = -3343.4011 KinEng = 647.5960 Temp = 298.9748
	+PotEng = -3990.9972 E_bond = 0.2231 E_angle = 1.8418
	+E_dihed = 1.3925 E_impro = 0.0000 E_vdwl = 761.6570
	+E_coul = 14752.5780 E_long = -19508.6896 Press = 194.6748
	+Volume = 10658.7625
	SHAKE stats (type/ave/delta) on step 805000
	- 2 1.0901 2.80578e-06
	- 4 0.945086 0
	- 5 1.00009 9.08581e-06
	- 6 109.47 0.000992564
	----------------- Step 805000 ----- CPU = 2231.1096 (sec) ----------------
	-TotEng = -3375.7648 KinEng = 619.5815 Temp = 286.0414
	-PotEng = -3995.3463 E_bond = 0.7724 E_angle = 5.9572
	-E_dihed = 1.0012 E_impro = 0.0000 E_vdwl = 721.1468
	-E_coul = 14698.6775 E_long = -19422.9014 Press = -1049.9119
	-Volume = 10999.6988
	+ 2 1.08996 8.32091e-08
	+ 4 0.944965 0
	+ 5 0.999964 4.26077e-06
	+ 6 109.47 0.000356195
	+---------------- Step 805000 ----- CPU = 2675.8990 (sec) ----------------
	+TotEng = -3301.7761 KinEng = 653.3069 Temp = 301.6114
	+PotEng = -3955.0830 E_bond = 1.0403 E_angle = 4.0260
	+E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 739.2142
	+E_coul = 14810.3421 E_long = -19510.1883 Press = -338.6480
	+Volume = 11081.3224
	SHAKE stats (type/ave/delta) on step 810000
	- 2 1.09012 4.46598e-06
	- 4 0.945103 1.11022e-15
	- 5 1.00011 1.14082e-05
	- 6 109.47 0.000914691
	----------------- Step 810000 ----- CPU = 2245.3640 (sec) ----------------
	-TotEng = -3355.0410 KinEng = 635.7164 Temp = 293.4904
	-PotEng = -3990.7575 E_bond = 0.2686 E_angle = 9.8174
	-E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 817.8245
	-E_coul = 14605.8708 E_long = -19424.8866 Press = 1166.4632
	-Volume = 10867.9167
	+ 2 1.08992 7.9878e-07
	+ 4 0.944929 0
	+ 5 0.999925 5.73848e-06
	+ 6 109.47 0.000558535
	+---------------- Step 810000 ----- CPU = 2692.9435 (sec) ----------------
	+TotEng = -3325.1998 KinEng = 660.6689 Temp = 305.0102
	+PotEng = -3985.8687 E_bond = 0.2097 E_angle = 3.9176
	+E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 738.8092
	+E_coul = 14783.4794 E_long = -19512.9859 Press = -123.0521
	+Volume = 10888.6677
	SHAKE stats (type/ave/delta) on step 815000
	- 2 1.08994 4.77128e-06
	- 4 0.944948 0
	- 5 0.999946 1.02329e-05
	- 6 109.47 0.00081538
	----------------- Step 815000 ----- CPU = 2259.4550 (sec) ----------------
	-TotEng = -3341.4605 KinEng = 633.6985 Temp = 292.5588
	-PotEng = -3975.1590 E_bond = 0.0831 E_angle = 9.6677
	-E_dihed = 0.6303 E_impro = 0.0000 E_vdwl = 724.2938
	-E_coul = 14715.4830 E_long = -19425.3168 Press = -799.7834
	-Volume = 11039.1645
	+ 2 1.09004 1.14559e-06
	+ 4 0.945034 0
	+ 5 1.00004 6.16133e-06
	+ 6 109.47 0.000537153
	+---------------- Step 815000 ----- CPU = 2710.0615 (sec) ----------------
	+TotEng = -3308.0094 KinEng = 654.8734 Temp = 302.3346
	+PotEng = -3962.8827 E_bond = 0.9274 E_angle = 3.5432
	+E_dihed = 1.1982 E_impro = 0.0000 E_vdwl = 757.4790
	+E_coul = 14784.2952 E_long = -19510.3258 Press = 15.3616
	+Volume = 11313.9846
	SHAKE stats (type/ave/delta) on step 820000
	- 2 1.09002 3.54099e-06
	- 4 0.945016 0
	- 5 1.00002 1.02659e-05
	- 6 109.47 0.000836864
	----------------- Step 820000 ----- CPU = 2273.4903 (sec) ----------------
	-TotEng = -3337.8871 KinEng = 669.9376 Temp = 309.2893
	-PotEng = -4007.8247 E_bond = 0.2953 E_angle = 3.9596
	-E_dihed = 0.2389 E_impro = 0.0000 E_vdwl = 739.1384
	-E_coul = 14670.9068 E_long = -19422.3638 Press = -705.1075
	-Volume = 11018.8110
	+ 2 1.09 9.6519e-07
	+ 4 0.945003 0
	+ 5 1 9.39541e-06
	+ 6 109.47 0.000804458
	+---------------- Step 820000 ----- CPU = 2727.0870 (sec) ----------------
	+TotEng = -3381.4558 KinEng = 631.8358 Temp = 291.6988
	+PotEng = -4013.2916 E_bond = 0.5561 E_angle = 2.9797
	+E_dihed = 0.3120 E_impro = 0.0000 E_vdwl = 750.1410
	+E_coul = 14746.5346 E_long = -19513.8150 Press = -731.1339
	+Volume = 11112.6620
	SHAKE stats (type/ave/delta) on step 825000
	- 2 1.08985 2.84582e-06
	- 4 0.94487 0
	- 5 0.999864 9.6068e-06
	- 6 109.47 0.00111926
	----------------- Step 825000 ----- CPU = 2287.3312 (sec) ----------------
	-TotEng = -3355.6976 KinEng = 642.3212 Temp = 296.5396
	-PotEng = -3998.0189 E_bond = 0.4086 E_angle = 4.0272
	-E_dihed = 1.0587 E_impro = 0.0000 E_vdwl = 730.7023
	-E_coul = 14686.9767 E_long = -19421.1924 Press = -855.4100
	-Volume = 11141.0813
	+ 2 1.08997 1.33259e-06
	+ 4 0.944974 0
	+ 5 0.999974 8.13997e-06
	+ 6 109.47 0.000635567
	+---------------- Step 825000 ----- CPU = 2743.6752 (sec) ----------------
	+TotEng = -3321.3911 KinEng = 637.8557 Temp = 294.4780
	+PotEng = -3959.2468 E_bond = 1.5724 E_angle = 4.7031
	+E_dihed = 1.8032 E_impro = 0.0000 E_vdwl = 786.5010
	+E_coul = 14754.9369 E_long = -19508.7634 Press = 465.6949
	+Volume = 10984.1727
	SHAKE stats (type/ave/delta) on step 830000
	- 2 1.0899 2.46739e-06
	- 4 0.944911 0
	- 5 0.999907 8.684e-06
	- 6 109.47 0.000616065
	----------------- Step 830000 ----- CPU = 2301.0995 (sec) ----------------
	-TotEng = -3369.1823 KinEng = 638.3534 Temp = 294.7078
	-PotEng = -4007.5357 E_bond = 0.7516 E_angle = 3.8828
	-E_dihed = 0.4245 E_impro = 0.0000 E_vdwl = 784.3797
	-E_coul = 14627.3771 E_long = -19424.3514 Press = 319.7861
	-Volume = 10866.1197
	+ 2 1.09004 8.25151e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.08278e-06
	+ 6 109.47 0.000568101
	+---------------- Step 830000 ----- CPU = 2760.3540 (sec) ----------------
	+TotEng = -3381.8018 KinEng = 636.2063 Temp = 293.7166
	+PotEng = -4018.0081 E_bond = 0.2614 E_angle = 2.8888
	+E_dihed = 1.4160 E_impro = 0.0000 E_vdwl = 803.3265
	+E_coul = 14686.6869 E_long = -19512.5876 Press = 280.2756
	+Volume = 11077.8449
	SHAKE stats (type/ave/delta) on step 835000
	- 2 1.08991 1.50289e-06
	- 4 0.944924 0
	- 5 0.99992 5.88623e-06
	- 6 109.47 0.000560553
	----------------- Step 835000 ----- CPU = 2315.2053 (sec) ----------------
	-TotEng = -3391.0699 KinEng = 633.5530 Temp = 292.4916
	-PotEng = -4024.6229 E_bond = 0.7586 E_angle = 4.9587
	-E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 712.7073
	-E_coul = 14682.1581 E_long = -19425.4251 Press = -1417.9709
	-Volume = 11038.0707
	+ 2 1.09009 6.72695e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.92523e-06
	+ 6 109.47 0.000389242
	+---------------- Step 835000 ----- CPU = 2777.0722 (sec) ----------------
	+TotEng = -3393.7217 KinEng = 607.9322 Temp = 280.6633
	+PotEng = -4001.6539 E_bond = 0.1104 E_angle = 4.0519
	+E_dihed = 0.5856 E_impro = 0.0000 E_vdwl = 777.3811
	+E_coul = 14728.3093 E_long = -19512.0921 Press = -386.8175
	+Volume = 11161.9530
	SHAKE stats (type/ave/delta) on step 840000
	- 2 1.08998 6.22017e-07
	- 4 0.944981 0
	- 5 0.999981 6.15478e-06
	- 6 109.47 0.000562492
	----------------- Step 840000 ----- CPU = 2328.7667 (sec) ----------------
	-TotEng = -3415.3673 KinEng = 630.5131 Temp = 291.0882
	-PotEng = -4045.8805 E_bond = 0.0254 E_angle = 3.9779
	-E_dihed = 0.2352 E_impro = 0.0000 E_vdwl = 791.9198
	-E_coul = 14580.2785 E_long = -19422.3173 Press = -73.3745
	-Volume = 11005.0971
	+ 2 1.08996 6.37921e-07
	+ 4 0.944964 0
	+ 5 0.999963 6.14692e-06
	+ 6 109.47 0.000624342
	+---------------- Step 840000 ----- CPU = 2793.6890 (sec) ----------------
	+TotEng = -3323.6709 KinEng = 648.2519 Temp = 299.2776
	+PotEng = -3971.9228 E_bond = 1.4477 E_angle = 4.2466
	+E_dihed = 0.3156 E_impro = 0.0000 E_vdwl = 745.1425
	+E_coul = 14786.9238 E_long = -19509.9990 Press = -341.3041
	+Volume = 10931.9102
	SHAKE stats (type/ave/delta) on step 845000
	- 2 1.09001 1.5494e-06
	- 4 0.945014 0
	- 5 1.00001 7.31935e-06
	- 6 109.47 0.000963766
	----------------- Step 845000 ----- CPU = 2342.3589 (sec) ----------------
	-TotEng = -3360.9485 KinEng = 642.4304 Temp = 296.5900
	-PotEng = -4003.3789 E_bond = 0.1892 E_angle = 4.7156
	-E_dihed = 1.8212 E_impro = 0.0000 E_vdwl = 756.6674
	-E_coul = 14654.3525 E_long = -19421.1247 Press = -403.3941
	-Volume = 11080.3361
	+ 2 1.09012 3.41314e-06
	+ 4 0.9451 0
	+ 5 1.00011 8.49163e-06
	+ 6 109.47 0.000991899
	+---------------- Step 845000 ----- CPU = 2810.3176 (sec) ----------------
	+TotEng = -3354.3761 KinEng = 670.6813 Temp = 309.6326
	+PotEng = -4025.0574 E_bond = 0.0559 E_angle = 4.4902
	+E_dihed = 1.5608 E_impro = 0.0000 E_vdwl = 771.0057
	+E_coul = 14709.8358 E_long = -19512.0058 Press = -261.6454
	+Volume = 10924.0603
	SHAKE stats (type/ave/delta) on step 850000
	- 2 1.08999 2.57021e-06
	- 4 0.944987 1.77636e-15
	- 5 0.999988 9.10449e-06
	- 6 109.47 0.00076819
	----------------- Step 850000 ----- CPU = 2356.2852 (sec) ----------------
	-TotEng = -3345.2899 KinEng = 618.1795 Temp = 285.3942
	-PotEng = -3963.4695 E_bond = 0.8940 E_angle = 3.6261
	-E_dihed = 1.1794 E_impro = 0.0000 E_vdwl = 797.5672
	-E_coul = 14656.6494 E_long = -19423.3856 Press = 639.9342
	-Volume = 10989.7126
	+ 2 1.09002 1.87892e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.5771e-06
	+ 6 109.47 0.000452768
	+---------------- Step 850000 ----- CPU = 2826.6074 (sec) ----------------
	+TotEng = -3300.8884 KinEng = 663.4141 Temp = 306.2776
	+PotEng = -3964.3025 E_bond = 0.4602 E_angle = 6.4986
	+E_dihed = 1.2331 E_impro = 0.0000 E_vdwl = 682.1820
	+E_coul = 14855.4489 E_long = -19510.1253 Press = -1462.0800
	+Volume = 11026.5530
	SHAKE stats (type/ave/delta) on step 855000
	- 2 1.09 5.56166e-08
	- 4 0.944999 0
	- 5 1 3.44337e-06
	- 6 109.47 0.000363285
	----------------- Step 855000 ----- CPU = 2369.9773 (sec) ----------------
	-TotEng = -3310.7670 KinEng = 664.4078 Temp = 306.7363
	-PotEng = -3975.1748 E_bond = 0.5073 E_angle = 3.1847
	-E_dihed = 0.6729 E_impro = 0.0000 E_vdwl = 742.7228
	-E_coul = 14701.4551 E_long = -19423.7175 Press = -733.6612
	-Volume = 11307.1787
	+ 2 1.09014 3.91321e-07
	+ 4 0.945121 0
	+ 5 1.00013 3.77811e-06
	+ 6 109.47 0.000387475
	+---------------- Step 855000 ----- CPU = 2843.1513 (sec) ----------------
	+TotEng = -3374.0659 KinEng = 638.9958 Temp = 295.0044
	+PotEng = -4013.0616 E_bond = 2.4529 E_angle = 3.1393
	+E_dihed = 0.0974 E_impro = 0.0000 E_vdwl = 778.9816
	+E_coul = 14714.1321 E_long = -19511.8650 Press = -492.6520
	+Volume = 11116.6788
	SHAKE stats (type/ave/delta) on step 860000
	- 2 1.08997 7.09211e-07
	- 4 0.944976 0
	- 5 0.999976 3.91282e-06
	- 6 109.47 0.000410202
	----------------- Step 860000 ----- CPU = 2383.8177 (sec) ----------------
	-TotEng = -3359.8915 KinEng = 639.9090 Temp = 295.4260
	-PotEng = -3999.8006 E_bond = 0.1615 E_angle = 3.8209
	-E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 747.6754
	-E_coul = 14671.9234 E_long = -19423.8007 Press = -415.1960
	-Volume = 11118.1266
	+ 2 1.09011 1.31253e-07
	+ 4 0.945097 0
	+ 5 1.0001 3.66662e-06
	+ 6 109.47 0.000364998
	+---------------- Step 860000 ----- CPU = 2859.6109 (sec) ----------------
	+TotEng = -3379.0430 KinEng = 653.8005 Temp = 301.8393
	+PotEng = -4032.8435 E_bond = 0.2901 E_angle = 3.6302
	+E_dihed = 0.6245 E_impro = 0.0000 E_vdwl = 756.2875
	+E_coul = 14717.7243 E_long = -19511.4000 Press = -819.6541
	+Volume = 11068.4446
	SHAKE stats (type/ave/delta) on step 865000
	- 2 1.08996 2.60693e-07
	- 4 0.944969 1.77636e-15
	- 5 0.999968 4.4006e-06
	- 6 109.47 0.000402404
	----------------- Step 865000 ----- CPU = 2397.3765 (sec) ----------------
	-TotEng = -3404.4515 KinEng = 633.1862 Temp = 292.3223
	-PotEng = -4037.6377 E_bond = 0.4655 E_angle = 1.9692
	-E_dihed = 0.9811 E_impro = 0.0000 E_vdwl = 811.7577
	-E_coul = 14572.1822 E_long = -19424.9934 Press = 391.7656
	-Volume = 11030.0791
	+ 2 1.08998 2.61601e-06
	+ 4 0.944981 0
	+ 5 0.999986 1.78694e-05
	+ 6 109.47 0.0012249
	+---------------- Step 865000 ----- CPU = 2876.0824 (sec) ----------------
	+TotEng = -3328.0034 KinEng = 639.6009 Temp = 295.2838
	+PotEng = -3967.6043 E_bond = 0.9916 E_angle = 2.5769
	+E_dihed = 0.4350 E_impro = 0.0000 E_vdwl = 752.3117
	+E_coul = 14785.8201 E_long = -19509.7397 Press = -196.0546
	+Volume = 10868.7308
	SHAKE stats (type/ave/delta) on step 870000
	- 2 1.09001 4.45857e-06
	- 4 0.945009 1.66533e-15
	- 5 1.00001 1.30554e-05
	- 6 109.47 0.00175391
	----------------- Step 870000 ----- CPU = 2411.1391 (sec) ----------------
	-TotEng = -3333.4947 KinEng = 670.5604 Temp = 309.5768
	-PotEng = -4004.0551 E_bond = 0.4133 E_angle = 3.7114
	-E_dihed = 0.1385 E_impro = 0.0000 E_vdwl = 850.6732
	-E_coul = 14563.3609 E_long = -19422.3525 Press = 1613.8263
	-Volume = 10897.9429
	+ 2 1.09018 9.72272e-07
	+ 4 0.945155 0
	+ 5 1.00017 5.95727e-06
	+ 6 109.47 0.000553727
	+---------------- Step 870000 ----- CPU = 2892.6924 (sec) ----------------
	+TotEng = -3313.0121 KinEng = 662.4914 Temp = 305.8516
	+PotEng = -3975.5035 E_bond = 1.2660 E_angle = 3.4546
	+E_dihed = 2.2485 E_impro = 0.0000 E_vdwl = 737.1580
	+E_coul = 14791.8299 E_long = -19511.4607 Press = -235.4781
	+Volume = 11048.1079
	SHAKE stats (type/ave/delta) on step 875000
	- 2 1.08999 2.44955e-06
	- 4 0.944992 0
	- 5 0.999994 9.14856e-06
	- 6 109.47 0.000806027
	----------------- Step 875000 ----- CPU = 2424.7013 (sec) ----------------
	-TotEng = -3383.6708 KinEng = 637.4149 Temp = 294.2745
	-PotEng = -4021.0857 E_bond = 0.0806 E_angle = 2.7311
	-E_dihed = 0.7466 E_impro = 0.0000 E_vdwl = 776.7414
	-E_coul = 14621.5389 E_long = -19422.9244 Press = -161.0896
	-Volume = 10994.9004
	+ 2 1.09005 4.24751e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.51354e-06
	+ 6 109.47 0.000387749
	+---------------- Step 875000 ----- CPU = 2909.7383 (sec) ----------------
	+TotEng = -3381.2335 KinEng = 650.4381 Temp = 300.2869
	+PotEng = -4031.6716 E_bond = 0.2032 E_angle = 4.3493
	+E_dihed = 0.2037 E_impro = 0.0000 E_vdwl = 775.0705
	+E_coul = 14700.3316 E_long = -19511.8300 Press = -63.4381
	+Volume = 10922.3055
	SHAKE stats (type/ave/delta) on step 880000
	- 2 1.09005 5.83018e-06
	- 4 0.945044 0
	- 5 1.00005 1.35144e-05
	- 6 109.47 0.00066849
	----------------- Step 880000 ----- CPU = 2437.5882 (sec) ----------------
	-TotEng = -3332.9484 KinEng = 681.3535 Temp = 314.5596
	-PotEng = -4014.3018 E_bond = 1.3026 E_angle = 2.8721
	-E_dihed = 1.4509 E_impro = 0.0000 E_vdwl = 756.0932
	-E_coul = 14646.9317 E_long = -19422.9524 Press = 103.9431
	-Volume = 10915.8194
	+ 2 1.09004 6.66402e-07
	+ 4 0.945037 0
	+ 5 1.00004 7.08637e-06
	+ 6 109.47 0.00061856
	+---------------- Step 880000 ----- CPU = 2925.2897 (sec) ----------------
	+TotEng = -3329.4865 KinEng = 657.0367 Temp = 303.3333
	+PotEng = -3986.5232 E_bond = 0.0032 E_angle = 1.5068
	+E_dihed = 0.7630 E_impro = 0.0000 E_vdwl = 778.2405
	+E_coul = 14743.8030 E_long = -19510.8397 Press = 144.1842
	+Volume = 10998.6463
	SHAKE stats (type/ave/delta) on step 885000
	- 2 1.08991 4.71976e-06
	- 4 0.94492 0
	- 5 0.999918 1.45794e-05
	- 6 109.47 0.0012651
	----------------- Step 885000 ----- CPU = 2449.9823 (sec) ----------------
	-TotEng = -3386.5125 KinEng = 648.6727 Temp = 299.4719
	-PotEng = -4035.1852 E_bond = 0.1327 E_angle = 2.4471
	-E_dihed = 1.1309 E_impro = 0.0000 E_vdwl = 786.1481
	-E_coul = 14597.3485 E_long = -19422.3924 Press = 27.3135
	-Volume = 11104.6289
	+ 2 1.09003 6.07662e-06
	+ 4 0.945025 0
	+ 5 1.00003 2.14229e-05
	+ 6 109.47 0.00141326
	+---------------- Step 885000 ----- CPU = 2940.8989 (sec) ----------------
	+TotEng = -3343.4419 KinEng = 658.2462 Temp = 303.8917
	+PotEng = -4001.6881 E_bond = 0.3037 E_angle = 2.6339
	+E_dihed = 0.2485 E_impro = 0.0000 E_vdwl = 746.2407
	+E_coul = 14758.9394 E_long = -19510.0544 Press = -236.6757
	+Volume = 10787.0088
	SHAKE stats (type/ave/delta) on step 890000
	- 2 1.09 1.62346e-06
	- 4 0.945003 0
	- 5 1 6.57441e-06
	- 6 109.47 0.000715892
	----------------- Step 890000 ----- CPU = 2462.3612 (sec) ----------------
	-TotEng = -3285.1843 KinEng = 676.2164 Temp = 312.1880
	-PotEng = -3961.4007 E_bond = 0.1510 E_angle = 5.3135
	-E_dihed = 0.0797 E_impro = 0.0000 E_vdwl = 789.7227
	-E_coul = 14666.8550 E_long = -19423.5226 Press = 664.7811
	-Volume = 11133.3970
	+ 2 1.09004 6.89178e-07
	+ 4 0.945037 0
	+ 5 1.00004 5.36652e-06
	+ 6 109.47 0.000437015
	+---------------- Step 890000 ----- CPU = 2956.3351 (sec) ----------------
	+TotEng = -3390.6461 KinEng = 654.4713 Temp = 302.1489
	+PotEng = -4045.1174 E_bond = 0.4853 E_angle = 2.7868
	+E_dihed = 0.6242 E_impro = 0.0000 E_vdwl = 781.2754
	+E_coul = 14682.5046 E_long = -19512.7937 Press = 176.6224
	+Volume = 10786.8344
	SHAKE stats (type/ave/delta) on step 895000
	- 2 1.09001 2.14644e-06
	- 4 0.94501 0
	- 5 1.00001 9.8807e-06
	- 6 109.47 0.00135924
	----------------- Step 895000 ----- CPU = 2475.2247 (sec) ----------------
	-TotEng = -3336.5852 KinEng = 654.9918 Temp = 302.3892
	-PotEng = -3991.5770 E_bond = 0.8668 E_angle = 2.3759
	-E_dihed = 0.3251 E_impro = 0.0000 E_vdwl = 814.6783
	-E_coul = 14613.9936 E_long = -19423.8168 Press = 1123.5861
	-Volume = 10888.9037
	+ 2 1.09009 1.20702e-06
	+ 4 0.94508 0
	+ 5 1.00009 5.8308e-06
	+ 6 109.47 0.000539271
	+---------------- Step 895000 ----- CPU = 2971.8505 (sec) ----------------
	+TotEng = -3359.8999 KinEng = 643.7465 Temp = 297.1976
	+PotEng = -4003.6463 E_bond = 0.4729 E_angle = 5.7794
	+E_dihed = 0.1750 E_impro = 0.0000 E_vdwl = 795.1252
	+E_coul = 14705.4291 E_long = -19510.6280 Press = 589.1233
	+Volume = 10822.4583
	SHAKE stats (type/ave/delta) on step 900000
	- 2 1.08996 9.02664e-08
	- 4 0.944963 0
	- 5 0.999961 3.86304e-06
	- 6 109.47 0.000336251
	----------------- Step 900000 ----- CPU = 2488.0207 (sec) ----------------
	-TotEng = -3274.7284 KinEng = 691.2078 Temp = 319.1090
	-PotEng = -3965.9362 E_bond = 0.2579 E_angle = 3.3892
	-E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.5957
	-E_coul = 14687.7992 E_long = -19422.3721 Press = 451.9275
	-Volume = 10909.7661
	+ 2 1.08996 6.92541e-07
	+ 4 0.944969 0
	+ 5 0.999967 4.55819e-06
	+ 6 109.47 0.000448175
	+---------------- Step 900000 ----- CPU = 2987.3177 (sec) ----------------
	+TotEng = -3239.5736 KinEng = 659.5700 Temp = 304.5028
	+PotEng = -3899.1436 E_bond = 1.3543 E_angle = 5.0846
	+E_dihed = 0.4576 E_impro = 0.0000 E_vdwl = 683.6070
	+E_coul = 14919.5089 E_long = -19509.1561 Press = -1380.9196
	+Volume = 11245.8365
	SHAKE stats (type/ave/delta) on step 905000
	- 2 1.09011 8.04147e-07
	- 4 0.945099 0
	- 5 1.0001 7.35979e-06
	- 6 109.47 0.00071599
	----------------- Step 905000 ----- CPU = 2501.7638 (sec) ----------------
	-TotEng = -3364.3947 KinEng = 687.2203 Temp = 317.2681
	-PotEng = -4051.6150 E_bond = 0.6783 E_angle = 3.2416
	-E_dihed = 0.3367 E_impro = 0.0000 E_vdwl = 784.0398
	-E_coul = 14583.9377 E_long = -19423.8491 Press = 224.9926
	-Volume = 10752.6218
	+ 2 1.09001 1.20467e-06
	+ 4 0.945006 0
	+ 5 1.00001 4.57933e-06
	+ 6 109.47 0.000463549
	+---------------- Step 905000 ----- CPU = 3003.8286 (sec) ----------------
	+TotEng = -3346.5911 KinEng = 667.4339 Temp = 308.1334
	+PotEng = -4014.0250 E_bond = 0.0010 E_angle = 4.0854
	+E_dihed = 0.9148 E_impro = 0.0000 E_vdwl = 759.0503
	+E_coul = 14732.8539 E_long = -19510.9305 Press = -296.5650
	+Volume = 10858.8362
	SHAKE stats (type/ave/delta) on step 910000
	- 2 1.08995 1.14501e-06
	- 4 0.944954 0
	- 5 0.999952 9.38264e-06
	- 6 109.47 0.000580851
	----------------- Step 910000 ----- CPU = 2515.3728 (sec) ----------------
	-TotEng = -3314.1181 KinEng = 673.4153 Temp = 310.8948
	-PotEng = -3987.5333 E_bond = 0.4037 E_angle = 2.4799
	-E_dihed = 0.6629 E_impro = 0.0000 E_vdwl = 772.7545
	-E_coul = 14656.1086 E_long = -19419.9429 Press = 673.8181
	-Volume = 10772.7831
	+ 2 1.09001 3.15402e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.67979e-06
	+ 6 109.47 0.00087448
	+---------------- Step 910000 ----- CPU = 3020.4903 (sec) ----------------
	+TotEng = -3324.9552 KinEng = 667.3666 Temp = 308.1023
	+PotEng = -3992.3218 E_bond = 0.0666 E_angle = 3.8735
	+E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 763.5794
	+E_coul = 14750.7111 E_long = -19510.9184 Press = -17.0999
	+Volume = 10885.1470
	SHAKE stats (type/ave/delta) on step 915000
	- 2 1.09005 1.16051e-06
	+ 2 1.09005 1.33545e-06
	4 0.945042 0
	- 5 1.00004 6.94809e-06
	- 6 109.47 0.000596256
	----------------- Step 915000 ----- CPU = 2528.8830 (sec) ----------------
	-TotEng = -3339.5370 KinEng = 627.4940 Temp = 289.6944
	-PotEng = -3967.0309 E_bond = 0.1400 E_angle = 3.8849
	-E_dihed = 0.2209 E_impro = 0.0000 E_vdwl = 776.5958
	-E_coul = 14674.8834 E_long = -19422.7560 Press = 790.9309
	-Volume = 10784.3646
	+ 5 1.00005 7.8457e-06
	+ 6 109.47 0.000671826
	+---------------- Step 915000 ----- CPU = 3037.2396 (sec) ----------------
	+TotEng = -3318.0832 KinEng = 671.7951 Temp = 310.1468
	+PotEng = -3989.8783 E_bond = 0.1843 E_angle = 1.7379
	+E_dihed = 0.5837 E_impro = 0.0000 E_vdwl = 792.3810
	+E_coul = 14724.2670 E_long = -19509.0321 Press = 498.2176
	+Volume = 11054.5685
	SHAKE stats (type/ave/delta) on step 920000
	- 2 1.08996 8.48588e-07
	- 4 0.944963 0
	- 5 0.999961 9.06743e-06
	- 6 109.47 0.000760453
	----------------- Step 920000 ----- CPU = 2542.4454 (sec) ----------------
	-TotEng = -3408.0289 KinEng = 643.2837 Temp = 296.9840
	-PotEng = -4051.3127 E_bond = 0.2728 E_angle = 3.3989
	-E_dihed = 0.2270 E_impro = 0.0000 E_vdwl = 787.1133
	-E_coul = 14584.8413 E_long = -19427.1659 Press = -128.8982
	-Volume = 10975.6278
	+ 2 1.08996 1.30211e-06
	+ 4 0.944966 0
	+ 5 0.999965 5.48726e-06
	+ 6 109.47 0.000478001
	+---------------- Step 920000 ----- CPU = 3054.5190 (sec) ----------------
	+TotEng = -3294.0060 KinEng = 637.3581 Temp = 294.2483
	+PotEng = -3931.3641 E_bond = 0.8568 E_angle = 5.5062
	+E_dihed = 0.6436 E_impro = 0.0000 E_vdwl = 700.3101
	+E_coul = 14873.8653 E_long = -19512.5461 Press = -1069.7110
	+Volume = 11145.1478
	SHAKE stats (type/ave/delta) on step 925000
	- 2 1.08995 1.34809e-07
	- 4 0.944959 0
	- 5 0.999958 3.83949e-06
	- 6 109.47 0.000337688
	----------------- Step 925000 ----- CPU = 2556.0323 (sec) ----------------
	-TotEng = -3340.7252 KinEng = 645.5254 Temp = 298.0189
	-PotEng = -3986.2506 E_bond = 0.4927 E_angle = 3.9832
	-E_dihed = 0.4094 E_impro = 0.0000 E_vdwl = 755.8561
	-E_coul = 14676.1647 E_long = -19423.1566 Press = -41.0057
	-Volume = 10850.3803
	+ 2 1.08995 9.62051e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.408e-06
	+ 6 109.47 0.000448488
	+---------------- Step 925000 ----- CPU = 3071.4145 (sec) ----------------
	+TotEng = -3394.5181 KinEng = 656.0685 Temp = 302.8863
	+PotEng = -4050.5866 E_bond = 1.3402 E_angle = 4.0531
	+E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 735.8985
	+E_coul = 14719.3163 E_long = -19511.5888 Press = -1024.6744
	+Volume = 10975.0798
	SHAKE stats (type/ave/delta) on step 930000
	- 2 1.09001 6.20761e-07
	- 4 0.94501 0
	- 5 1.00001 6.73273e-06
	- 6 109.47 0.00058524
	----------------- Step 930000 ----- CPU = 2569.6358 (sec) ----------------
	-TotEng = -3365.6649 KinEng = 652.1514 Temp = 301.0779
	-PotEng = -4017.8163 E_bond = 0.0736 E_angle = 2.8198
	-E_dihed = 0.4380 E_impro = 0.0000 E_vdwl = 809.5318
	-E_coul = 14594.1846 E_long = -19424.8642 Press = 567.5352
	-Volume = 10996.9135
	+ 2 1.08999 6.35903e-06
	+ 4 0.944988 0
	+ 5 0.999989 1.02991e-05
	+ 6 109.47 0.00134573
	+---------------- Step 930000 ----- CPU = 3088.3089 (sec) ----------------
	+TotEng = -3363.4796 KinEng = 664.3469 Temp = 306.7082
	+PotEng = -4027.8265 E_bond = 1.0543 E_angle = 2.5532
	+E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 787.2449
	+E_coul = 14692.6859 E_long = -19512.5541 Press = 119.8746
	+Volume = 10965.2734
	SHAKE stats (type/ave/delta) on step 935000
	- 2 1.09015 2.65012e-06
	- 4 0.945126 0
	- 5 1.00013 7.16085e-06
	- 6 109.47 0.000599203
	----------------- Step 935000 ----- CPU = 2582.9591 (sec) ----------------
	-TotEng = -3319.9670 KinEng = 662.0435 Temp = 305.6448
	-PotEng = -3982.0104 E_bond = 0.0617 E_angle = 4.7951
	-E_dihed = 0.5865 E_impro = 0.0000 E_vdwl = 725.4682
	-E_coul = 14714.1376 E_long = -19427.0595 Press = -857.4135
	-Volume = 11164.5725
	+ 2 1.09009 3.05308e-06
	+ 4 0.945075 0
	+ 5 1.00008 6.02111e-06
	+ 6 109.47 0.000560746
	+---------------- Step 935000 ----- CPU = 3104.9832 (sec) ----------------
	+TotEng = -3352.6394 KinEng = 652.8304 Temp = 301.3914
	+PotEng = -4005.4698 E_bond = 0.5567 E_angle = 3.4195
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 802.1003
	+E_coul = 14698.4079 E_long = -19510.1675 Press = 730.6445
	+Volume = 11000.7196
	SHAKE stats (type/ave/delta) on step 940000
	- 2 1.09004 9.53908e-08
	- 4 0.945035 0
	- 5 1.00004 3.97125e-06
	- 6 109.47 0.000375776
	----------------- Step 940000 ----- CPU = 2596.6130 (sec) ----------------
	-TotEng = -3370.0738 KinEng = 653.6197 Temp = 301.7558
	-PotEng = -4023.6935 E_bond = 0.1884 E_angle = 2.2935
	-E_dihed = 1.3514 E_impro = 0.0000 E_vdwl = 767.1921
	-E_coul = 14631.3313 E_long = -19426.0500 Press = -123.0460
	-Volume = 10883.1129
	+ 2 1.09013 5.63319e-07
	+ 4 0.945111 0
	+ 5 1.00012 4.25133e-06
	+ 6 109.47 0.000385104
	+---------------- Step 940000 ----- CPU = 3121.8178 (sec) ----------------
	+TotEng = -3329.0387 KinEng = 638.5600 Temp = 294.8032
	+PotEng = -3967.5987 E_bond = 0.7614 E_angle = 2.1450
	+E_dihed = 1.6383 E_impro = 0.0000 E_vdwl = 793.4990
	+E_coul = 14747.9064 E_long = -19513.5486 Press = 624.1066
	+Volume = 10957.7794
	SHAKE stats (type/ave/delta) on step 945000
	- 2 1.09013 1.21601e-06
	- 4 0.945113 0
	- 5 1.00012 5.57336e-06
	- 6 109.47 0.000498723
	----------------- Step 945000 ----- CPU = 2610.0819 (sec) ----------------
	-TotEng = -3333.3803 KinEng = 653.6892 Temp = 301.7879
	-PotEng = -3987.0695 E_bond = 0.7419 E_angle = 5.6420
	-E_dihed = 1.3693 E_impro = 0.0000 E_vdwl = 731.2133
	-E_coul = 14696.8943 E_long = -19422.9304 Press = -772.3833
	-Volume = 10965.4103
	+ 2 1.08991 5.51751e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.1235e-05
	+ 6 109.47 0.000974432
	+---------------- Step 945000 ----- CPU = 3138.6554 (sec) ----------------
	+TotEng = -3309.8402 KinEng = 656.1259 Temp = 302.9128
	+PotEng = -3965.9661 E_bond = 0.1849 E_angle = 4.3097
	+E_dihed = 0.3007 E_impro = 0.0000 E_vdwl = 759.3747
	+E_coul = 14779.7193 E_long = -19509.8553 Press = 364.2006
	+Volume = 10793.0768
	SHAKE stats (type/ave/delta) on step 950000
	- 2 1.08999 5.94189e-07
	- 4 0.944995 0
	- 5 0.999995 6.59629e-06
	- 6 109.47 0.00056148
	----------------- Step 950000 ----- CPU = 2623.8222 (sec) ----------------
	-TotEng = -3288.4969 KinEng = 680.0123 Temp = 313.9404
	-PotEng = -3968.5092 E_bond = 0.3365 E_angle = 2.7571
	-E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 727.8061
	-E_coul = 14723.5018 E_long = -19423.1579 Press = -221.6968
	-Volume = 10875.0890
	+ 2 1.08998 3.61363e-07
	+ 4 0.944986 0
	+ 5 0.999987 1.05739e-05
	+ 6 109.47 0.000989447
	+---------------- Step 950000 ----- CPU = 3155.3409 (sec) ----------------
	+TotEng = -3351.2767 KinEng = 655.8142 Temp = 302.7689
	+PotEng = -4007.0910 E_bond = 0.2082 E_angle = 3.9011
	+E_dihed = 0.2295 E_impro = 0.0000 E_vdwl = 770.6484
	+E_coul = 14729.6274 E_long = -19511.7056 Press = -358.4941
	+Volume = 11162.4856
	SHAKE stats (type/ave/delta) on step 955000
	- 2 1.0901 7.18119e-07
	- 4 0.945083 0
	- 5 1.00009 6.96886e-06
	- 6 109.47 0.000607641
	----------------- Step 955000 ----- CPU = 2638.0162 (sec) ----------------
	-TotEng = -3350.1961 KinEng = 682.6798 Temp = 315.1719
	-PotEng = -4032.8759 E_bond = 0.4493 E_angle = 5.9968
	-E_dihed = 0.2163 E_impro = 0.0000 E_vdwl = 726.8577
	-E_coul = 14658.2479 E_long = -19424.6439 Press = -783.0872
	-Volume = 10853.4326
	+ 2 1.09007 4.42654e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.20563e-06
	+ 6 109.47 0.000380381
	+---------------- Step 955000 ----- CPU = 3171.9857 (sec) ----------------
	+TotEng = -3362.7681 KinEng = 664.9850 Temp = 307.0028
	+PotEng = -4027.7531 E_bond = 0.5640 E_angle = 4.3209
	+E_dihed = 2.1196 E_impro = 0.0000 E_vdwl = 743.3462
	+E_coul = 14733.4064 E_long = -19511.5101 Press = -756.3689
	+Volume = 11054.3217
	SHAKE stats (type/ave/delta) on step 960000
	- 2 1.08991 1.06157e-06
	- 4 0.944917 0
	- 5 0.999914 1.09891e-05
	- 6 109.47 0.000947149
	----------------- Step 960000 ----- CPU = 2651.9772 (sec) ----------------
	-TotEng = -3364.9734 KinEng = 644.5180 Temp = 297.5538
	-PotEng = -4009.4914 E_bond = 0.0162 E_angle = 2.6225
	-E_dihed = 0.3529 E_impro = 0.0000 E_vdwl = 759.4018
	-E_coul = 14648.4052 E_long = -19420.2900 Press = -92.3208
	-Volume = 10982.0787
	+ 2 1.09017 6.31934e-06
	+ 4 0.945144 0
	+ 5 1.00015 1.22543e-05
	+ 6 109.47 0.000863707
	+---------------- Step 960000 ----- CPU = 3188.6642 (sec) ----------------
	+TotEng = -3340.1483 KinEng = 653.2364 Temp = 301.5788
	+PotEng = -3993.3848 E_bond = 0.8700 E_angle = 3.5836
	+E_dihed = 1.3487 E_impro = 0.0000 E_vdwl = 773.0632
	+E_coul = 14740.3944 E_long = -19512.6447 Press = 291.7607
	+Volume = 10798.1674
	SHAKE stats (type/ave/delta) on step 965000
	- 2 1.08989 1.8024e-07
	- 4 0.944906 0
	- 5 0.999901 3.28365e-06
	- 6 109.47 0.000362662
	----------------- Step 965000 ----- CPU = 2665.8671 (sec) ----------------
	-TotEng = -3329.7663 KinEng = 658.3966 Temp = 303.9611
	-PotEng = -3988.1630 E_bond = 0.5783 E_angle = 1.0545
	-E_dihed = 0.4333 E_impro = 0.0000 E_vdwl = 730.0194
	-E_coul = 14702.8332 E_long = -19423.0817 Press = -53.1108
	-Volume = 10614.8300
	+ 2 1.09002 1.35616e-06
	+ 4 0.945017 0
	+ 5 1.00002 8.00784e-06
	+ 6 109.47 0.00079341
	+---------------- Step 965000 ----- CPU = 3205.7704 (sec) ----------------
	+TotEng = -3352.0316 KinEng = 644.8462 Temp = 297.7053
	+PotEng = -3996.8777 E_bond = 1.0588 E_angle = 3.7404
	+E_dihed = 0.2386 E_impro = 0.0000 E_vdwl = 787.0244
	+E_coul = 14721.4909 E_long = -19510.4309 Press = 347.4004
	+Volume = 11116.1567
	SHAKE stats (type/ave/delta) on step 970000
	- 2 1.08998 2.30483e-06
	- 4 0.94498 0
	- 5 0.99998 8.14537e-06
	- 6 109.47 0.000973054
	----------------- Step 970000 ----- CPU = 2679.5908 (sec) ----------------
	-TotEng = -3340.5865 KinEng = 630.6216 Temp = 291.1383
	-PotEng = -3971.2081 E_bond = 0.6211 E_angle = 3.6576
	-E_dihed = 0.3180 E_impro = 0.0000 E_vdwl = 776.4395
	-E_coul = 14669.8867 E_long = -19422.1310 Press = 322.0886
	-Volume = 11124.1630
	+ 2 1.08987 2.27803e-06
	+ 4 0.944884 0
	+ 5 0.999878 7.15192e-06
	+ 6 109.47 0.000604062
	+---------------- Step 970000 ----- CPU = 3222.3724 (sec) ----------------
	+TotEng = -3370.5410 KinEng = 652.9396 Temp = 301.4418
	+PotEng = -4023.4806 E_bond = 0.8018 E_angle = 3.9432
	+E_dihed = 1.4638 E_impro = 0.0000 E_vdwl = 800.7589
	+E_coul = 14681.3066 E_long = -19511.7549 Press = 198.2128
	+Volume = 11061.7005
	SHAKE stats (type/ave/delta) on step 975000
	- 2 1.09001 6.39256e-07
	- 4 0.945009 0
	- 5 1.00001 4.02891e-06
	- 6 109.47 0.000452116
	----------------- Step 975000 ----- CPU = 2693.5411 (sec) ----------------
	-TotEng = -3343.7675 KinEng = 645.8326 Temp = 298.1607
	-PotEng = -3989.6001 E_bond = 0.2684 E_angle = 6.6418
	-E_dihed = 1.3897 E_impro = 0.0000 E_vdwl = 780.4209
	-E_coul = 14645.1585 E_long = -19423.4794 Press = 672.2880
	-Volume = 10741.3633
	+ 2 1.09004 2.29205e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.24793e-06
	+ 6 109.47 0.000625121
	+---------------- Step 975000 ----- CPU = 3239.4251 (sec) ----------------
	+TotEng = -3424.1536 KinEng = 636.2088 Temp = 293.7177
	+PotEng = -4060.3624 E_bond = 0.6497 E_angle = 3.0695
	+E_dihed = 1.2150 E_impro = 0.0000 E_vdwl = 813.6467
	+E_coul = 14632.2815 E_long = -19511.2248 Press = 140.5843
	+Volume = 11004.0436
	SHAKE stats (type/ave/delta) on step 980000
	- 2 1.08995 1.33136e-06
	- 4 0.944955 0
	- 5 0.999953 4.74049e-06
	- 6 109.47 0.000408965
	----------------- Step 980000 ----- CPU = 2707.0301 (sec) ----------------
	-TotEng = -3292.6768 KinEng = 668.3193 Temp = 308.5421
	-PotEng = -3960.9961 E_bond = 0.2217 E_angle = 5.1666
	-E_dihed = 0.9049 E_impro = 0.0000 E_vdwl = 825.5845
	-E_coul = 14630.0718 E_long = -19422.9457 Press = 1909.6763
	-Volume = 10803.7998
	+ 2 1.08993 3.67059e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.56506e-06
	+ 6 109.47 0.000415944
	+---------------- Step 980000 ----- CPU = 3256.1600 (sec) ----------------
	+TotEng = -3364.6904 KinEng = 652.3340 Temp = 301.1622
	+PotEng = -4017.0244 E_bond = 2.4155 E_angle = 6.7744
	+E_dihed = 0.7526 E_impro = 0.0000 E_vdwl = 769.8230
	+E_coul = 14716.1565 E_long = -19512.9465 Press = -166.0083
	+Volume = 10982.1944
	SHAKE stats (type/ave/delta) on step 985000
	- 2 1.08992 1.23515e-06
	- 4 0.944926 0
	- 5 0.999923 4.42938e-06
	- 6 109.47 0.000462728
	----------------- Step 985000 ----- CPU = 2720.7169 (sec) ----------------
	-TotEng = -3341.6983 KinEng = 675.7631 Temp = 311.9787
	-PotEng = -4017.4614 E_bond = 0.1407 E_angle = 2.2834
	-E_dihed = 0.4710 E_impro = 0.0000 E_vdwl = 717.4803
	-E_coul = 14684.6159 E_long = -19422.4527 Press = -900.2445
	-Volume = 10902.5187
	+ 2 1.09 1.68639e-06
	+ 4 0.945 0
	+ 5 1 6.01847e-06
	+ 6 109.47 0.000452902
	+---------------- Step 985000 ----- CPU = 3273.1540 (sec) ----------------
	+TotEng = -3365.1046 KinEng = 662.5096 Temp = 305.8600
	+PotEng = -4027.6142 E_bond = 0.0640 E_angle = 4.8491
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 804.1532
	+E_coul = 14672.4012 E_long = -19509.2917 Press = 717.2987
	+Volume = 10765.8438
	SHAKE stats (type/ave/delta) on step 990000
	- 2 1.0899 5.41355e-07
	- 4 0.944912 0
	- 5 0.999908 5.61997e-06
	- 6 109.47 0.000428622
	----------------- Step 990000 ----- CPU = 2733.9007 (sec) ----------------
	-TotEng = -3349.5114 KinEng = 653.5764 Temp = 301.7358
	-PotEng = -4003.0878 E_bond = 0.5023 E_angle = 4.3452
	-E_dihed = 0.9586 E_impro = 0.0000 E_vdwl = 799.5005
	-E_coul = 14614.7002 E_long = -19423.0947 Press = 204.3596
	-Volume = 11238.0808
	+ 2 1.09004 1.77432e-06
	+ 4 0.945039 0
	+ 5 1.00004 6.79276e-06
	+ 6 109.47 0.000592054
	+---------------- Step 990000 ----- CPU = 3290.5656 (sec) ----------------
	+TotEng = -3294.5564 KinEng = 659.7627 Temp = 304.5918
	+PotEng = -3954.3191 E_bond = 0.5266 E_angle = 9.8801
	+E_dihed = 0.1395 E_impro = 0.0000 E_vdwl = 738.7344
	+E_coul = 14806.1865 E_long = -19509.7862 Press = -98.3892
	+Volume = 10852.6056
	SHAKE stats (type/ave/delta) on step 995000
	- 2 1.09005 3.03438e-07
	- 4 0.945046 0
	- 5 1.00005 4.54237e-06
	- 6 109.47 0.000387541
	----------------- Step 995000 ----- CPU = 2747.0298 (sec) ----------------
	-TotEng = -3363.0039 KinEng = 687.8171 Temp = 317.5436
	-PotEng = -4050.8210 E_bond = 1.7992 E_angle = 2.5594
	-E_dihed = 0.0880 E_impro = 0.0000 E_vdwl = 829.7627
	-E_coul = 14538.1555 E_long = -19423.1858 Press = 792.4203
	-Volume = 11055.3064
	+ 2 1.09018 1.00763e-06
	+ 4 0.945153 0
	+ 5 1.00016 7.08303e-06
	+ 6 109.47 0.00063335
	+---------------- Step 995000 ----- CPU = 3307.3461 (sec) ----------------
	+TotEng = -3346.0623 KinEng = 664.6994 Temp = 306.8709
	+PotEng = -4010.7617 E_bond = 0.1569 E_angle = 6.2747
	+E_dihed = 1.0554 E_impro = 0.0000 E_vdwl = 768.9541
	+E_coul = 14727.3294 E_long = -19514.5321 Press = -68.1230
	+Volume = 10937.1449
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 1.0899 2.16115e-06
	- 4 0.944911 0
	- 5 0.999908 7.64429e-06
	- 6 109.47 0.000691806
	----------------- Step 1000000 ----- CPU = 2761.2959 (sec) ----------------
	-TotEng = -3389.0416 KinEng = 651.4481 Temp = 300.7532
	-PotEng = -4040.4897 E_bond = 0.5513 E_angle = 3.8013
	-E_dihed = 0.7350 E_impro = 0.0000 E_vdwl = 778.7966
	-E_coul = 14601.7737 E_long = -19426.1476 Press = 45.2150
	-Volume = 10885.3133
	+ 2 1.0899 1.06987e-06
	+ 4 0.944908 0
	+ 5 0.999905 6.50027e-06
	+ 6 109.47 0.000567866
	+---------------- Step 1000000 ----- CPU = 3324.0803 (sec) ----------------
	+TotEng = -3335.9345 KinEng = 670.0452 Temp = 309.3389
	+PotEng = -4005.9797 E_bond = 0.7607 E_angle = 6.9787
	+E_dihed = 0.4365 E_impro = 0.0000 E_vdwl = 740.0505
	+E_coul = 14758.8310 E_long = -19513.0371 Press = -864.8037
	+Volume = 11030.5007
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 1.09001 1.43747e-06
	- 4 0.945014 0
	- 5 1.00001 7.40444e-06
	- 6 109.47 0.000682436
	----------------- Step 1005000 ----- CPU = 2774.3256 (sec) ----------------
	-TotEng = -3356.5609 KinEng = 659.3415 Temp = 304.3973
	-PotEng = -4015.9024 E_bond = 0.0509 E_angle = 3.5346
	-E_dihed = 0.7521 E_impro = 0.0000 E_vdwl = 782.1303
	-E_coul = 14621.4266 E_long = -19423.7969 Press = -113.4253
	-Volume = 11045.3962
	+ 2 1.09 1.96515e-06
	+ 4 0.945001 0
	+ 5 1 7.21264e-06
	+ 6 109.47 0.000839253
	+---------------- Step 1005000 ----- CPU = 3339.6294 (sec) ----------------
	+TotEng = -3405.6036 KinEng = 626.4152 Temp = 289.1963
	+PotEng = -4032.0189 E_bond = 2.3026 E_angle = 6.6380
	+E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 795.7986
	+E_coul = 14672.2611 E_long = -19510.3192 Press = -207.0952
	+Volume = 10974.0796
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 1.09002 3.32145e-07
	- 4 0.945015 0
	- 5 1.00002 5.40167e-06
	- 6 109.47 0.00043647
	----------------- Step 1010000 ----- CPU = 2787.3420 (sec) ----------------
	-TotEng = -3326.2917 KinEng = 626.1081 Temp = 289.0545
	-PotEng = -3952.3998 E_bond = 0.1112 E_angle = 2.7171
	-E_dihed = 0.1873 E_impro = 0.0000 E_vdwl = 729.1832
	-E_coul = 14741.0621 E_long = -19425.6608 Press = -408.1638
	-Volume = 10948.1721
	+ 2 1.08992 2.30232e-07
	+ 4 0.944928 0
	+ 5 0.999925 3.49164e-06
	+ 6 109.47 0.000375796
	+---------------- Step 1010000 ----- CPU = 3355.1045 (sec) ----------------
	+TotEng = -3392.8127 KinEng = 651.9684 Temp = 300.9934
	+PotEng = -4044.7811 E_bond = 0.7304 E_angle = 3.7503
	+E_dihed = 1.0138 E_impro = 0.0000 E_vdwl = 812.3095
	+E_coul = 14650.4680 E_long = -19513.0532 Press = 523.0659
	+Volume = 10945.1316
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 1.09001 3.05228e-06
	- 4 0.945007 0
	- 5 1.00001 1.47779e-05
	- 6 109.47 0.000955994
	----------------- Step 1015000 ----- CPU = 2800.1311 (sec) ----------------
	-TotEng = -3323.5895 KinEng = 675.7477 Temp = 311.9716
	-PotEng = -3999.3372 E_bond = 0.1559 E_angle = 3.7019
	-E_dihed = 1.3918 E_impro = 0.0000 E_vdwl = 770.3509
	-E_coul = 14647.8049 E_long = -19422.7427 Press = 317.5533
	-Volume = 10778.5304
	+ 2 1.09008 5.32276e-07
	+ 4 0.945072 0
	+ 5 1.00008 4.35967e-06
	+ 6 109.47 0.000436439
	+---------------- Step 1015000 ----- CPU = 3370.5008 (sec) ----------------
	+TotEng = -3360.9202 KinEng = 663.7846 Temp = 306.4486
	+PotEng = -4024.7048 E_bond = 0.0446 E_angle = 5.2158
	+E_dihed = 0.3144 E_impro = 0.0000 E_vdwl = 763.6391
	+E_coul = 14715.5888 E_long = -19509.5075 Press = -574.3922
	+Volume = 11146.0095
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 1.08984 2.10179e-06
	- 4 0.944861 0
	- 5 0.999855 9.20146e-06
	- 6 109.47 0.000871069
	----------------- Step 1020000 ----- CPU = 2813.3974 (sec) ----------------
	-TotEng = -3384.2644 KinEng = 650.4089 Temp = 300.2734
	-PotEng = -4034.6733 E_bond = 0.5409 E_angle = 1.8438
	-E_dihed = 0.1296 E_impro = 0.0000 E_vdwl = 796.7175
	-E_coul = 14592.1912 E_long = -19426.0962 Press = 667.4532
	-Volume = 10798.9443
	+ 2 1.09007 1.99796e-07
	+ 4 0.945063 0
	+ 5 1.00007 4.21883e-06
	+ 6 109.47 0.000365174
	+---------------- Step 1020000 ----- CPU = 3386.1100 (sec) ----------------
	+TotEng = -3350.5375 KinEng = 662.9614 Temp = 306.0685
	+PotEng = -4013.4988 E_bond = 0.5463 E_angle = 6.3435
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 731.6794
	+E_coul = 14758.8129 E_long = -19510.9908 Press = -734.9811
	+Volume = 10855.2749
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 1.09001 5.25043e-07
	- 4 0.945007 2.22045e-16
	- 5 1.00001 5.24534e-06
	- 6 109.47 0.000457217
	----------------- Step 1025000 ----- CPU = 2826.5659 (sec) ----------------
	-TotEng = -3341.5428 KinEng = 633.1244 Temp = 292.2937
	-PotEng = -3974.6672 E_bond = 0.1002 E_angle = 2.3416
	-E_dihed = 1.3889 E_impro = 0.0000 E_vdwl = 770.2311
	-E_coul = 14674.5849 E_long = -19423.3139 Press = 300.0670
	-Volume = 10982.3067
	+ 2 1.09005 2.31076e-07
	+ 4 0.945044 0
	+ 5 1.00005 3.80861e-06
	+ 6 109.47 0.000393231
	+---------------- Step 1025000 ----- CPU = 3401.6039 (sec) ----------------
	+TotEng = -3395.3307 KinEng = 628.6265 Temp = 290.2172
	+PotEng = -4023.9572 E_bond = 0.7472 E_angle = 4.9851
	+E_dihed = 0.4958 E_impro = 0.0000 E_vdwl = 786.7499
	+E_coul = 14697.2491 E_long = -19514.1843 Press = -10.5951
	+Volume = 10927.9264
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 1.08998 3.17295e-06
	- 4 0.944985 0
	- 5 0.999985 9.30846e-06
	- 6 109.47 0.000957569
	----------------- Step 1030000 ----- CPU = 2840.6604 (sec) ----------------
	-TotEng = -3344.0997 KinEng = 639.2192 Temp = 295.1075
	-PotEng = -3983.3189 E_bond = 0.0101 E_angle = 2.5878
	-E_dihed = 2.8446 E_impro = 0.0000 E_vdwl = 713.9448
	-E_coul = 14717.2594 E_long = -19419.9655 Press = -1012.5546
	-Volume = 11110.5174
	+ 2 1.08987 2.42999e-06
	+ 4 0.944886 0
	+ 5 0.99988 9.00768e-06
	+ 6 109.47 0.000771016
	+---------------- Step 1030000 ----- CPU = 3418.2726 (sec) ----------------
	+TotEng = -3385.1096 KinEng = 634.9682 Temp = 293.1450
	+PotEng = -4020.0778 E_bond = 4.0160 E_angle = 3.7214
	+E_dihed = 0.3793 E_impro = 0.0000 E_vdwl = 808.5473
	+E_coul = 14674.9403 E_long = -19511.6820 Press = 874.8254
	+Volume = 10827.0301
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 1.09 5.68596e-07
	- 4 0.945 0
	- 5 1 3.90605e-06
	- 6 109.47 0.000357511
	----------------- Step 1035000 ----- CPU = 2854.9042 (sec) ----------------
	-TotEng = -3263.5860 KinEng = 641.8856 Temp = 296.3385
	-PotEng = -3905.4717 E_bond = 0.2609 E_angle = 3.8326
	-E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 683.0180
	-E_coul = 14830.6535 E_long = -19424.0275 Press = -953.4951
	-Volume = 10912.9124
	+ 2 1.08997 1.5781e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.45976e-06
	+ 6 109.47 0.000379373
	+---------------- Step 1035000 ----- CPU = 3434.9707 (sec) ----------------
	+TotEng = -3370.4042 KinEng = 637.6589 Temp = 294.3872
	+PotEng = -4008.0630 E_bond = 0.0328 E_angle = 4.9668
	+E_dihed = 1.1785 E_impro = 0.0000 E_vdwl = 811.8652
	+E_coul = 14687.1655 E_long = -19513.2720 Press = 825.7880
	+Volume = 10991.5196
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 1.09004 3.08163e-06
	- 4 0.945036 0
	- 5 1.00004 9.52118e-06
	- 6 109.47 0.000913808
	----------------- Step 1040000 ----- CPU = 2868.6158 (sec) ----------------
	-TotEng = -3405.7128 KinEng = 640.7733 Temp = 295.8250
	-PotEng = -4046.4861 E_bond = 0.0665 E_angle = 3.0579
	-E_dihed = 0.5630 E_impro = 0.0000 E_vdwl = 818.5193
	-E_coul = 14554.5384 E_long = -19423.2313 Press = 374.8943
	-Volume = 11047.5768
	+ 2 1.08997 1.60545e-06
	+ 4 0.94497 0
	+ 5 0.999969 8.94629e-06
	+ 6 109.47 0.000773668
	+---------------- Step 1040000 ----- CPU = 3451.7768 (sec) ----------------
	+TotEng = -3273.3047 KinEng = 651.1038 Temp = 300.5943
	+PotEng = -3924.4085 E_bond = 0.5453 E_angle = 4.5052
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 749.6801
	+E_coul = 14833.3043 E_long = -19512.9878 Press = 297.9410
	+Volume = 10906.3162
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 1.08987 8.81005e-07
	- 4 0.944888 0
	- 5 0.999882 6.74877e-06
	- 6 109.47 0.000500999
	----------------- Step 1045000 ----- CPU = 2882.3182 (sec) ----------------
	-TotEng = -3382.0457 KinEng = 627.5101 Temp = 289.7018
	-PotEng = -4009.5558 E_bond = 0.3955 E_angle = 3.4985
	-E_dihed = 0.4935 E_impro = 0.0000 E_vdwl = 832.3734
	-E_coul = 14577.3694 E_long = -19423.6861 Press = 882.7317
	-Volume = 11181.9473
	+ 2 1.09001 2.19349e-06
	+ 4 0.945008 0
	+ 5 1.00001 7.50987e-06
	+ 6 109.47 0.000579381
	+---------------- Step 1045000 ----- CPU = 3468.5544 (sec) ----------------
	+TotEng = -3384.9927 KinEng = 668.3864 Temp = 308.5731
	+PotEng = -4053.3791 E_bond = 0.1935 E_angle = 4.7901
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 808.6593
	+E_coul = 14644.8784 E_long = -19512.3511 Press = 567.8995
	+Volume = 10785.0702
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 1.08981 1.49077e-06
	- 4 0.944833 0
	- 5 0.999825 8.94964e-06
	- 6 109.47 0.000839602
	----------------- Step 1050000 ----- CPU = 2896.0229 (sec) ----------------
	-TotEng = -3369.2628 KinEng = 654.7216 Temp = 302.2645
	-PotEng = -4023.9844 E_bond = 0.0543 E_angle = 5.0979
	-E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 794.8903
	-E_coul = 14599.9279 E_long = -19424.1704 Press = 519.6595
	-Volume = 10820.2850
	+ 2 1.08994 4.58257e-07
	+ 4 0.944945 0
	+ 5 0.999943 4.57333e-06
	+ 6 109.47 0.000389319
	+---------------- Step 1050000 ----- CPU = 3485.4475 (sec) ----------------
	+TotEng = -3290.7460 KinEng = 668.7356 Temp = 308.7343
	+PotEng = -3959.4816 E_bond = 0.0012 E_angle = 4.7030
	+E_dihed = 1.6461 E_impro = 0.0000 E_vdwl = 756.1983
	+E_coul = 14789.1549 E_long = -19511.1851 Press = 369.2330
	+Volume = 10841.7662
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 1.08988 9.40086e-07
	- 4 0.944898 0
	- 5 0.999893 5.37716e-06
	- 6 109.47 0.00046511
	----------------- Step 1055000 ----- CPU = 2910.4704 (sec) ----------------
	-TotEng = -3348.7987 KinEng = 648.7928 Temp = 299.5273
	-PotEng = -3997.5915 E_bond = 2.0813 E_angle = 4.7394
	-E_dihed = 0.3293 E_impro = 0.0000 E_vdwl = 758.5831
	-E_coul = 14659.1436 E_long = -19422.4681 Press = -276.8481
	-Volume = 11138.0173
	+ 2 1.09002 1.4991e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.4464e-05
	+ 6 109.47 0.000959715
	+---------------- Step 1055000 ----- CPU = 3502.3405 (sec) ----------------
	+TotEng = -3404.7707 KinEng = 605.0359 Temp = 279.3261
	+PotEng = -4009.8066 E_bond = 1.6947 E_angle = 3.4620
	+E_dihed = 2.1345 E_impro = 0.0000 E_vdwl = 715.0401
	+E_coul = 14779.8242 E_long = -19511.9621 Press = -1290.5563
	+Volume = 11092.7701
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 1.09008 4.12697e-06
	- 4 0.945069 0
	- 5 1.00007 1.15802e-05
	- 6 109.47 0.000924798
	----------------- Step 1060000 ----- CPU = 2924.5595 (sec) ----------------
	-TotEng = -3409.0344 KinEng = 639.4494 Temp = 295.2138
	-PotEng = -4048.4838 E_bond = 0.0357 E_angle = 3.7035
	-E_dihed = 0.1524 E_impro = 0.0000 E_vdwl = 813.1966
	-E_coul = 14559.9459 E_long = -19425.5178 Press = 472.0185
	-Volume = 10991.9319
	+ 2 1.09005 4.12738e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.21373e-05
	+ 6 109.47 0.00098713
	+---------------- Step 1060000 ----- CPU = 3518.9431 (sec) ----------------
	+TotEng = -3329.1773 KinEng = 677.6316 Temp = 312.8413
	+PotEng = -4006.8089 E_bond = 0.3649 E_angle = 2.1006
	+E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 725.8102
	+E_coul = 14773.6722 E_long = -19510.0186 Press = -906.7476
	+Volume = 11011.4284
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 1.08987 2.08075e-06
	- 4 0.944887 0
	- 5 0.99988 2.01694e-05
	- 6 109.47 0.00123342
	----------------- Step 1065000 ----- CPU = 2938.4249 (sec) ----------------
	-TotEng = -3378.4796 KinEng = 671.8419 Temp = 310.1684
	-PotEng = -4050.3216 E_bond = 0.7041 E_angle = 3.5715
	-E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 726.2654
	-E_coul = 14643.3051 E_long = -19424.6230 Press = -1372.2296
	-Volume = 11075.6788
	+ 2 1.09006 1.03187e-06
	+ 4 0.945048 0
	+ 5 1.00005 3.31028e-06
	+ 6 109.47 0.000355844
	+---------------- Step 1065000 ----- CPU = 3535.9057 (sec) ----------------
	+TotEng = -3292.6828 KinEng = 650.6679 Temp = 300.3930
	+PotEng = -3943.3507 E_bond = 0.4625 E_angle = 4.2768
	+E_dihed = 0.8814 E_impro = 0.0000 E_vdwl = 716.3830
	+E_coul = 14846.3369 E_long = -19511.6912 Press = -853.1994
	+Volume = 11202.1432
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 1.08991 1.28653e-06
	- 4 0.944921 0
	- 5 0.999918 6.29866e-06
	- 6 109.47 0.000522159
	----------------- Step 1070000 ----- CPU = 2952.2829 (sec) ----------------
	-TotEng = -3434.2505 KinEng = 592.8082 Temp = 273.6810
	-PotEng = -4027.0587 E_bond = 1.2864 E_angle = 5.2478
	-E_dihed = 1.0824 E_impro = 0.0000 E_vdwl = 754.0054
	-E_coul = 14636.1260 E_long = -19424.8067 Press = -799.3906
	-Volume = 11018.5730
	+ 2 1.09003 3.37427e-06
	+ 4 0.945024 0
	+ 5 1.00003 7.6831e-06
	+ 6 109.47 0.000731212
	+---------------- Step 1070000 ----- CPU = 3552.9009 (sec) ----------------
	+TotEng = -3319.7073 KinEng = 668.9811 Temp = 308.8476
	+PotEng = -3988.6884 E_bond = 1.9548 E_angle = 2.7634
	+E_dihed = 0.1550 E_impro = 0.0000 E_vdwl = 733.9441
	+E_coul = 14783.3397 E_long = -19510.8454 Press = -1187.6705
	+Volume = 11383.7823
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 1.09009 1.3057e-07
	- 4 0.945078 0
	- 5 1.00008 4.2383e-06
	- 6 109.47 0.000401904
	----------------- Step 1075000 ----- CPU = 2966.1111 (sec) ----------------
	-TotEng = -3364.7595 KinEng = 662.6715 Temp = 305.9347
	-PotEng = -4027.4310 E_bond = 0.8087 E_angle = 3.2347
	-E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 790.4066
	-E_coul = 14602.5781 E_long = -19424.5689 Press = 681.0129
	-Volume = 10742.8090
	+ 2 1.09006 1.07642e-06
	+ 4 0.945051 0
	+ 5 1.00006 8.48088e-06
	+ 6 109.47 0.000714341
	+---------------- Step 1075000 ----- CPU = 3569.8687 (sec) ----------------
	+TotEng = -3348.8589 KinEng = 638.1409 Temp = 294.6097
	+PotEng = -3986.9998 E_bond = 2.0618 E_angle = 3.2974
	+E_dihed = 1.1527 E_impro = 0.0000 E_vdwl = 803.1858
	+E_coul = 14715.3468 E_long = -19512.0444 Press = 1470.7082
	+Volume = 10618.7968
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 1.09002 4.24482e-08
	- 4 0.945021 0
	- 5 1.00002 4.15776e-06
	- 6 109.47 0.000377182
	----------------- Step 1080000 ----- CPU = 2979.7151 (sec) ----------------
	-TotEng = -3400.7263 KinEng = 626.8313 Temp = 289.3884
	-PotEng = -4027.5575 E_bond = 0.1661 E_angle = 3.7864
	-E_dihed = 0.7067 E_impro = 0.0000 E_vdwl = 849.9250
	-E_coul = 14540.8985 E_long = -19423.0403 Press = 822.9509
	-Volume = 11183.7732
	+ 2 1.0899 6.19231e-07
	+ 4 0.944915 0
	+ 5 0.999911 5.20514e-06
	+ 6 109.47 0.000425038
	+---------------- Step 1080000 ----- CPU = 3587.0023 (sec) ----------------
	+TotEng = -3401.3303 KinEng = 620.9604 Temp = 286.6780
	+PotEng = -4022.2907 E_bond = 1.1706 E_angle = 2.9925
	+E_dihed = 0.7511 E_impro = 0.0000 E_vdwl = 795.6886
	+E_coul = 14690.2436 E_long = -19513.1370 Press = 105.1777
	+Volume = 10996.2246
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 1.09009 1.92129e-06
	- 4 0.94508 0
	- 5 1.00009 6.16121e-06
	- 6 109.47 0.000697043
	----------------- Step 1085000 ----- CPU = 2993.4533 (sec) ----------------
	-TotEng = -3279.9731 KinEng = 685.0268 Temp = 316.2555
	-PotEng = -3964.9999 E_bond = 0.0014 E_angle = 3.8106
	-E_dihed = 2.5713 E_impro = 0.0000 E_vdwl = 791.0659
	-E_coul = 14661.3241 E_long = -19423.7732 Press = 581.4177
	-Volume = 11137.1680
	+ 2 1.09004 3.33896e-07
	+ 4 0.945038 0
	+ 5 1.00004 5.11649e-06
	+ 6 109.47 0.000400455
	+---------------- Step 1085000 ----- CPU = 3604.0217 (sec) ----------------
	+TotEng = -3335.0161 KinEng = 666.3077 Temp = 307.6135
	+PotEng = -4001.3239 E_bond = 0.3554 E_angle = 4.0872
	+E_dihed = 1.3659 E_impro = 0.0000 E_vdwl = 812.2099
	+E_coul = 14692.6965 E_long = -19512.0389 Press = 1247.2647
	+Volume = 10769.9253
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 1.08985 2.43982e-06
	- 4 0.944876 0
	- 5 0.999866 7.11793e-06
	- 6 109.47 0.000746726
	----------------- Step 1090000 ----- CPU = 3007.3601 (sec) ----------------
	-TotEng = -3348.4453 KinEng = 649.9658 Temp = 300.0689
	-PotEng = -3998.4111 E_bond = 0.0646 E_angle = 5.3409
	-E_dihed = 1.4186 E_impro = 0.0000 E_vdwl = 785.2728
	-E_coul = 14632.7596 E_long = -19423.2677 Press = 615.6617
	-Volume = 10912.7909
	+ 2 1.08987 1.09507e-06
	+ 4 0.94489 0
	+ 5 0.999884 7.73473e-06
	+ 6 109.47 0.000528111
	+---------------- Step 1090000 ----- CPU = 3620.8152 (sec) ----------------
	+TotEng = -3331.5335 KinEng = 651.2197 Temp = 300.6478
	+PotEng = -3982.7532 E_bond = 0.0576 E_angle = 7.6170
	+E_dihed = 0.0793 E_impro = 0.0000 E_vdwl = 784.1530
	+E_coul = 14738.3369 E_long = -19512.9970 Press = 882.2250
	+Volume = 10737.9327
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 1.08988 2.01865e-06
	- 4 0.9449 0
	- 5 0.999895 7.79855e-06
	- 6 109.47 0.000642713
	----------------- Step 1095000 ----- CPU = 3021.1136 (sec) ----------------
	-TotEng = -3399.4845 KinEng = 617.2576 Temp = 284.9685
	-PotEng = -4016.7421 E_bond = 0.4499 E_angle = 2.9825
	-E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 758.2414
	-E_coul = 14644.7888 E_long = -19423.4219 Press = -631.4566
	-Volume = 11093.1140
	+ 2 1.08998 1.93255e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.84094e-06
	+ 6 109.47 0.000366625
	+---------------- Step 1095000 ----- CPU = 3637.5849 (sec) ----------------
	+TotEng = -3364.2957 KinEng = 627.1892 Temp = 289.5536
	+PotEng = -3991.4848 E_bond = 0.0046 E_angle = 4.8962
	+E_dihed = 0.2278 E_impro = 0.0000 E_vdwl = 709.5685
	+E_coul = 14805.4921 E_long = -19511.6740 Press = -1181.7805
	+Volume = 11016.1607
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 1.08995 3.00036e-06
	- 4 0.944956 0
	- 5 0.999955 7.73034e-06
	- 6 109.47 0.000830271
	----------------- Step 1100000 ----- CPU = 3035.0617 (sec) ----------------
	-TotEng = -3276.5658 KinEng = 675.9149 Temp = 312.0488
	-PotEng = -3952.4807 E_bond = 0.1504 E_angle = 3.1408
	-E_dihed = 0.8512 E_impro = 0.0000 E_vdwl = 740.1163
	-E_coul = 14724.9968 E_long = -19421.7362 Press = -287.5609
	-Volume = 11111.0984
	+ 2 1.09 4.43377e-07
	+ 4 0.944999 0
	+ 5 1 4.89195e-06
	+ 6 109.47 0.000452464
	+---------------- Step 1100000 ----- CPU = 3654.1992 (sec) ----------------
	+TotEng = -3348.3353 KinEng = 669.7173 Temp = 309.1875
	+PotEng = -4018.0526 E_bond = 0.1335 E_angle = 4.0270
	+E_dihed = 1.3650 E_impro = 0.0000 E_vdwl = 862.9679
	+E_coul = 14622.5341 E_long = -19509.0801 Press = 2033.3815
	+Volume = 10776.6881
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 1.08988 1.22851e-06
	- 4 0.944899 0
	- 5 0.999894 4.33985e-06
	- 6 109.47 0.000429432
	----------------- Step 1105000 ----- CPU = 3049.1838 (sec) ----------------
	-TotEng = -3310.4563 KinEng = 673.2302 Temp = 310.8093
	-PotEng = -3983.6865 E_bond = 1.0792 E_angle = 6.0763
	-E_dihed = 0.0633 E_impro = 0.0000 E_vdwl = 769.1424
	-E_coul = 14661.0497 E_long = -19421.0973 Press = 130.9121
	-Volume = 10932.4852
	+ 2 1.08995 1.79439e-07
	+ 4 0.944955 0
	+ 5 0.999954 3.76963e-06
	+ 6 109.47 0.000369681
	+---------------- Step 1105000 ----- CPU = 3670.9045 (sec) ----------------
	+TotEng = -3369.9315 KinEng = 638.0375 Temp = 294.5620
	+PotEng = -4007.9690 E_bond = 0.9001 E_angle = 2.9934
	+E_dihed = 1.7704 E_impro = 0.0000 E_vdwl = 777.1987
	+E_coul = 14719.4595 E_long = -19510.2910 Press = -26.5930
	+Volume = 10954.1201
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 1.08999 1.58116e-06
	- 4 0.944996 0
	- 5 0.999996 5.27179e-06
	- 6 109.47 0.000566871
	----------------- Step 1110000 ----- CPU = 3063.2429 (sec) ----------------
	-TotEng = -3332.4908 KinEng = 650.7083 Temp = 300.4117
	-PotEng = -3983.1991 E_bond = 0.3830 E_angle = 3.3424
	-E_dihed = 0.1161 E_impro = 0.0000 E_vdwl = 757.4243
	-E_coul = 14677.1474 E_long = -19421.6123 Press = 178.7947
	-Volume = 10926.0152
	+ 2 1.08991 1.66546e-06
	+ 4 0.944924 0
	+ 5 0.99992 7.54965e-06
	+ 6 109.47 0.00113139
	+---------------- Step 1110000 ----- CPU = 3687.4875 (sec) ----------------
	+TotEng = -3368.1646 KinEng = 642.9638 Temp = 296.8363
	+PotEng = -4011.1284 E_bond = 0.2098 E_angle = 3.3205
	+E_dihed = 0.0687 E_impro = 0.0000 E_vdwl = 813.6299
	+E_coul = 14684.9848 E_long = -19513.3421 Press = 931.7420
	+Volume = 10917.7804
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 1.09019 7.32667e-06
	- 4 0.945157 0
	- 5 1.00017 1.31321e-05
	- 6 109.47 0.0010715
	----------------- Step 1115000 ----- CPU = 3077.4864 (sec) ----------------
	-TotEng = -3288.6455 KinEng = 695.5732 Temp = 321.1244
	-PotEng = -3984.2187 E_bond = 0.3675 E_angle = 3.0317
	-E_dihed = 1.1961 E_impro = 0.0000 E_vdwl = 708.9005
	-E_coul = 14727.9726 E_long = -19425.6872 Press = -958.1310
	-Volume = 11054.1945
	+ 2 1.08995 4.6271e-07
	+ 4 0.944957 0
	+ 5 0.999956 3.65242e-06
	+ 6 109.47 0.000342351
	+---------------- Step 1115000 ----- CPU = 3704.4654 (sec) ----------------
	+TotEng = -3288.3560 KinEng = 693.0133 Temp = 319.9426
	+PotEng = -3981.3693 E_bond = 1.6834 E_angle = 3.2836
	+E_dihed = 0.5437 E_impro = 0.0000 E_vdwl = 778.0980
	+E_coul = 14745.3961 E_long = -19510.3742 Press = 406.3824
	+Volume = 10990.9635
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 1.09003 5.57964e-07
	- 4 0.945025 0
	- 5 1.00003 4.03242e-06
	- 6 109.47 0.000413452
	----------------- Step 1120000 ----- CPU = 3091.2381 (sec) ----------------
	-TotEng = -3344.6591 KinEng = 643.2065 Temp = 296.9483
	-PotEng = -3987.8657 E_bond = 0.9202 E_angle = 1.3918
	-E_dihed = 0.9045 E_impro = 0.0000 E_vdwl = 790.8328
	-E_coul = 14642.0495 E_long = -19423.9643 Press = 272.4356
	-Volume = 11111.6872
	+ 2 1.08989 3.1009e-06
	+ 4 0.944904 0
	+ 5 0.999899 6.58029e-06
	+ 6 109.47 0.000524954
	+---------------- Step 1120000 ----- CPU = 3721.4808 (sec) ----------------
	+TotEng = -3333.3587 KinEng = 644.3053 Temp = 297.4556
	+PotEng = -3977.6640 E_bond = 0.6004 E_angle = 3.2146
	+E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 733.2917
	+E_coul = 14797.7046 E_long = -19513.2830 Press = -623.4898
	+Volume = 11089.1623
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 1.09006 3.68358e-06
	- 4 0.945051 0
	- 5 1.00006 8.69258e-06
	- 6 109.47 0.000927788
	----------------- Step 1125000 ----- CPU = 3105.2700 (sec) ----------------
	-TotEng = -3339.6194 KinEng = 675.5715 Temp = 311.8902
	-PotEng = -4015.1908 E_bond = 0.0772 E_angle = 2.0766
	-E_dihed = 0.0527 E_impro = 0.0000 E_vdwl = 730.2137
	-E_coul = 14676.3204 E_long = -19423.9315 Press = -702.0752
	-Volume = 10907.5993
	+ 2 1.08997 7.76801e-07
	+ 4 0.944976 0
	+ 5 0.999975 5.2992e-06
	+ 6 109.47 0.000779213
	+---------------- Step 1125000 ----- CPU = 3738.4739 (sec) ----------------
	+TotEng = -3345.5193 KinEng = 647.6602 Temp = 299.0044
	+PotEng = -3993.1794 E_bond = 0.2498 E_angle = 3.7415
	+E_dihed = 0.2248 E_impro = 0.0000 E_vdwl = 698.9968
	+E_coul = 14814.8534 E_long = -19511.2457 Press = -1534.5977
	+Volume = 11077.3247
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 1.09003 1.52263e-06
	- 4 0.945029 0
	- 5 1.00003 1.20713e-05
	- 6 109.47 0.000898842
	----------------- Step 1130000 ----- CPU = 3118.6748 (sec) ----------------
	-TotEng = -3383.1085 KinEng = 628.2277 Temp = 290.0331
	-PotEng = -4011.3362 E_bond = 0.3225 E_angle = 1.2480
	-E_dihed = 0.4688 E_impro = 0.0000 E_vdwl = 741.3891
	-E_coul = 14670.6168 E_long = -19425.3813 Press = -867.1154
	-Volume = 11160.5000
	+ 2 1.08993 1.16445e-06
	+ 4 0.944942 0
	+ 5 0.999939 5.37528e-06
	+ 6 109.47 0.000633395
	+---------------- Step 1130000 ----- CPU = 3753.7358 (sec) ----------------
	+TotEng = -3372.4132 KinEng = 635.0673 Temp = 293.1907
	+PotEng = -4007.4805 E_bond = 0.0849 E_angle = 4.4872
	+E_dihed = 0.6838 E_impro = 0.0000 E_vdwl = 781.5163
	+E_coul = 14717.9534 E_long = -19512.2060 Press = 33.2022
	+Volume = 10933.4002
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 1.08998 3.42089e-06
	- 4 0.944985 0
	- 5 0.999983 1.55364e-05
	- 6 109.47 0.00129552
	----------------- Step 1135000 ----- CPU = 3131.7231 (sec) ----------------
	-TotEng = -3356.0339 KinEng = 621.6073 Temp = 286.9766
	-PotEng = -3977.6412 E_bond = 0.7011 E_angle = 2.7751
	-E_dihed = 0.2339 E_impro = 0.0000 E_vdwl = 766.5336
	-E_coul = 14677.2835 E_long = -19425.1684 Press = -102.9197
	-Volume = 11139.4032
	+ 2 1.08996 7.34625e-07
	+ 4 0.944962 8.88178e-16
	+ 5 0.999961 4.34625e-06
	+ 6 109.47 0.000392335
	+---------------- Step 1135000 ----- CPU = 3769.0756 (sec) ----------------
	+TotEng = -3341.8544 KinEng = 616.9470 Temp = 284.8252
	+PotEng = -3958.8015 E_bond = 0.9916 E_angle = 2.4229
	+E_dihed = 0.0135 E_impro = 0.0000 E_vdwl = 760.8255
	+E_coul = 14786.3417 E_long = -19509.3967 Press = -608.2269
	+Volume = 11360.6386
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 1.0901 3.75171e-06
	- 4 0.945084 0
	- 5 1.00009 1.90262e-05
	- 6 109.47 0.00217226
	----------------- Step 1140000 ----- CPU = 3145.3077 (sec) ----------------
	-TotEng = -3340.3756 KinEng = 653.1520 Temp = 301.5399
	-PotEng = -3993.5276 E_bond = 0.8253 E_angle = 2.4650
	-E_dihed = 0.1537 E_impro = 0.0000 E_vdwl = 792.8223
	-E_coul = 14630.6297 E_long = -19420.4235 Press = 563.1774
	-Volume = 11026.0381
	+ 2 1.09 1.05523e-06
	+ 4 0.945001 0
	+ 5 1 9.23361e-06
	+ 6 109.47 0.000869654
	+---------------- Step 1140000 ----- CPU = 3784.1045 (sec) ----------------
	+TotEng = -3368.3961 KinEng = 617.4675 Temp = 285.0654
	+PotEng = -3985.8636 E_bond = 0.0983 E_angle = 2.0778
	+E_dihed = 0.6955 E_impro = 0.0000 E_vdwl = 801.9431
	+E_coul = 14720.4052 E_long = -19511.0834 Press = 571.3322
	+Volume = 11045.5558
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 1.09009 1.87185e-07
	- 4 0.945079 0
	- 5 1.00008 3.9657e-06
	- 6 109.47 0.000352889
	----------------- Step 1145000 ----- CPU = 3158.1651 (sec) ----------------
	-TotEng = -3368.9532 KinEng = 629.8620 Temp = 290.7876
	-PotEng = -3998.8152 E_bond = 1.6353 E_angle = 3.2710
	-E_dihed = 0.2048 E_impro = 0.0000 E_vdwl = 812.8302
	-E_coul = 14606.4167 E_long = -19423.1732 Press = 1234.9008
	-Volume = 10796.0842
	+ 2 1.08994 9.65497e-07
	+ 4 0.944945 0
	+ 5 0.999942 6.25808e-06
	+ 6 109.47 0.000438534
	+---------------- Step 1145000 ----- CPU = 3799.1805 (sec) ----------------
	+TotEng = -3373.0419 KinEng = 632.0667 Temp = 291.8054
	+PotEng = -4005.1086 E_bond = 0.3375 E_angle = 3.9502
	+E_dihed = 1.0084 E_impro = 0.0000 E_vdwl = 771.4400
	+E_coul = 14732.3274 E_long = -19514.1721 Press = -158.2400
	+Volume = 11107.7545
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 1.0901 2.61913e-07
	- 4 0.945087 0
	- 5 1.00009 5.09615e-06
	- 6 109.47 0.000409059
	----------------- Step 1150000 ----- CPU = 3171.3171 (sec) ----------------
	-TotEng = -3339.4791 KinEng = 667.1207 Temp = 307.9887
	-PotEng = -4006.5997 E_bond = 0.0251 E_angle = 2.6830
	-E_dihed = 0.0833 E_impro = 0.0000 E_vdwl = 747.0899
	-E_coul = 14667.6211 E_long = -19424.1020 Press = -598.2361
	-Volume = 11110.5940
	+ 2 1.08999 5.131e-07
	+ 4 0.944992 1.88738e-15
	+ 5 0.999994 8.2536e-06
	+ 6 109.47 0.000709164
	+---------------- Step 1150000 ----- CPU = 3814.5104 (sec) ----------------
	+TotEng = -3373.7755 KinEng = 619.1284 Temp = 285.8322
	+PotEng = -3992.9039 E_bond = 1.0400 E_angle = 5.6397
	+E_dihed = 1.8905 E_impro = 0.0000 E_vdwl = 832.5430
	+E_coul = 14679.2841 E_long = -19513.3012 Press = 1300.7369
	+Volume = 10896.3282
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 1.09005 1.23988e-07
	- 4 0.945042 0
	- 5 1.00005 4.19404e-06
	- 6 109.47 0.000403091
	----------------- Step 1155000 ----- CPU = 3185.2674 (sec) ----------------
	-TotEng = -3351.1450 KinEng = 635.4137 Temp = 293.3506
	-PotEng = -3986.5587 E_bond = 0.0989 E_angle = 3.7051
	-E_dihed = 0.6155 E_impro = 0.0000 E_vdwl = 771.6009
	-E_coul = 14661.3621 E_long = -19423.9412 Press = 213.7508
	-Volume = 10924.6021
	+ 2 1.08998 2.81731e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.55541e-06
	+ 6 109.47 0.000406449
	+---------------- Step 1155000 ----- CPU = 3831.3486 (sec) ----------------
	+TotEng = -3320.4402 KinEng = 677.7773 Temp = 312.9086
	+PotEng = -3998.2176 E_bond = 0.0796 E_angle = 4.4925
	+E_dihed = 1.4804 E_impro = 0.0000 E_vdwl = 742.2807
	+E_coul = 14765.2557 E_long = -19511.8065 Press = -378.9208
	+Volume = 11024.5726
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 1.09016 1.77366e-06
	- 4 0.945142 0
	- 5 1.00015 7.76701e-06
	- 6 109.47 0.000601172
	----------------- Step 1160000 ----- CPU = 3199.5266 (sec) ----------------
	-TotEng = -3350.7205 KinEng = 665.2333 Temp = 307.1174
	-PotEng = -4015.9538 E_bond = 0.1854 E_angle = 2.6916
	-E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 730.1220
	-E_coul = 14675.7859 E_long = -19425.0520 Press = -1041.4521
	-Volume = 11130.9758
	+ 2 1.08995 1.94504e-07
	+ 4 0.944956 0
	+ 5 0.999954 6.03031e-06
	+ 6 109.47 0.000557431
	+---------------- Step 1160000 ----- CPU = 3848.0473 (sec) ----------------
	+TotEng = -3384.1420 KinEng = 646.7366 Temp = 298.5781
	+PotEng = -4030.8787 E_bond = 1.2922 E_angle = 3.6336
	+E_dihed = 0.6642 E_impro = 0.0000 E_vdwl = 774.0262
	+E_coul = 14703.1859 E_long = -19513.6807 Press = -449.3731
	+Volume = 10984.3956
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 1.09001 5.71632e-07
	- 4 0.945008 1.55431e-15
	- 5 1.00001 4.27729e-06
	- 6 109.47 0.000493799
	----------------- Step 1165000 ----- CPU = 3213.6147 (sec) ----------------
	-TotEng = -3349.0546 KinEng = 644.6139 Temp = 297.5981
	-PotEng = -3993.6685 E_bond = 0.5222 E_angle = 3.4358
	-E_dihed = 0.1087 E_impro = 0.0000 E_vdwl = 791.3530
	-E_coul = 14636.0223 E_long = -19425.1106 Press = 501.5895
	-Volume = 10883.9016
	+ 2 1.09005 6.77899e-07
	+ 4 0.945047 0
	+ 5 1.00005 4.91017e-06
	+ 6 109.47 0.000419245
	+---------------- Step 1165000 ----- CPU = 3864.7027 (sec) ----------------
	+TotEng = -3382.5485 KinEng = 631.6326 Temp = 291.6050
	+PotEng = -4014.1811 E_bond = 0.8381 E_angle = 3.4383
	+E_dihed = 1.5109 E_impro = 0.0000 E_vdwl = 781.6965
	+E_coul = 14706.9612 E_long = -19508.6261 Press = 278.8786
	+Volume = 10834.3641
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 1.08986 1.54432e-06
	- 4 0.944876 0
	- 5 0.999869 1.39469e-05
	- 6 109.47 0.002227
	----------------- Step 1170000 ----- CPU = 3227.8179 (sec) ----------------
	-TotEng = -3394.8210 KinEng = 613.8356 Temp = 283.3887
	-PotEng = -4008.6566 E_bond = 0.1558 E_angle = 5.0141
	-E_dihed = 0.0938 E_impro = 0.0000 E_vdwl = 788.6785
	-E_coul = 14622.1440 E_long = -19424.7428 Press = 347.9589
	-Volume = 10946.1244
	+ 2 1.09004 4.84051e-06
	+ 4 0.945037 0
	+ 5 1.00004 1.02316e-05
	+ 6 109.47 0.00105991
	+---------------- Step 1170000 ----- CPU = 3881.4180 (sec) ----------------
	+TotEng = -3311.9874 KinEng = 686.2488 Temp = 316.8196
	+PotEng = -3998.2361 E_bond = 0.2613 E_angle = 3.6137
	+E_dihed = 0.1075 E_impro = 0.0000 E_vdwl = 806.5755
	+E_coul = 14702.2188 E_long = -19511.0129 Press = 761.1371
	+Volume = 11144.5268
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 1.09007 8.37268e-07
	- 4 0.94506 0
	- 5 1.00006 4.088e-06
	- 6 109.47 0.000486652
	----------------- Step 1175000 ----- CPU = 3241.4958 (sec) ----------------
	-TotEng = -3307.2010 KinEng = 634.5232 Temp = 292.9395
	-PotEng = -3941.7243 E_bond = 0.4889 E_angle = 2.7531
	-E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 747.3292
	-E_coul = 14728.9234 E_long = -19421.3698 Press = 606.3047
	-Volume = 10683.9083
	+ 2 1.08988 1.10829e-07
	+ 4 0.944897 0
	+ 5 0.999892 3.83384e-06
	+ 6 109.47 0.000410323
	+---------------- Step 1175000 ----- CPU = 3898.4202 (sec) ----------------
	+TotEng = -3397.6386 KinEng = 646.0376 Temp = 298.2553
	+PotEng = -4043.6761 E_bond = 0.9357 E_angle = 3.4710
	+E_dihed = 1.1700 E_impro = 0.0000 E_vdwl = 826.5833
	+E_coul = 14635.1816 E_long = -19511.0179 Press = 895.7734
	+Volume = 10954.2095
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 1.08998 8.3092e-07
	- 4 0.944984 0
	- 5 0.999983 6.7693e-06
	- 6 109.47 0.000581027
	----------------- Step 1180000 ----- CPU = 3255.1203 (sec) ----------------
	-TotEng = -3261.5220 KinEng = 680.0701 Temp = 313.9671
	-PotEng = -3941.5921 E_bond = 0.0133 E_angle = 3.8955
	-E_dihed = 0.0836 E_impro = 0.0000 E_vdwl = 706.9716
	-E_coul = 14769.8247 E_long = -19422.3809 Press = -422.6809
	-Volume = 10891.6446
	+ 2 1.09002 7.4665e-08
	+ 4 0.945019 0
	+ 5 1.00002 3.60447e-06
	+ 6 109.47 0.00035227
	+---------------- Step 1180000 ----- CPU = 3914.9005 (sec) ----------------
	+TotEng = -3392.0756 KinEng = 624.6864 Temp = 288.3982
	+PotEng = -4016.7620 E_bond = 1.4624 E_angle = 6.5574
	+E_dihed = 0.5544 E_impro = 0.0000 E_vdwl = 789.9243
	+E_coul = 14696.2613 E_long = -19511.5219 Press = 240.8995
	+Volume = 10941.4643
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 1.09001 1.62668e-06
	- 4 0.94501 0
	- 5 1.00001 7.36438e-06
	- 6 109.47 0.000775368
	----------------- Step 1185000 ----- CPU = 3268.8990 (sec) ----------------
	-TotEng = -3332.3231 KinEng = 668.3741 Temp = 308.5674
	-PotEng = -4000.6973 E_bond = 0.6995 E_angle = 2.1131
	-E_dihed = 1.6208 E_impro = 0.0000 E_vdwl = 757.0778
	-E_coul = 14662.9408 E_long = -19425.1492 Press = 1.3077
	-Volume = 10879.6224
	+ 2 1.08989 5.39783e-07
	+ 4 0.944907 0
	+ 5 0.999902 5.24482e-06
	+ 6 109.47 0.000510786
	+---------------- Step 1185000 ----- CPU = 3931.8123 (sec) ----------------
	+TotEng = -3345.1798 KinEng = 659.4803 Temp = 304.4614
	+PotEng = -4004.6600 E_bond = 2.3729 E_angle = 3.0451
	+E_dihed = 0.7623 E_impro = 0.0000 E_vdwl = 778.3638
	+E_coul = 14718.5805 E_long = -19507.7847 Press = -246.8744
	+Volume = 11054.9352
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 1.08995 1.24305e-06
	- 4 0.944961 0
	- 5 0.999959 6.14743e-06
	- 6 109.47 0.000510255
	----------------- Step 1190000 ----- CPU = 3282.6337 (sec) ----------------
	-TotEng = -3344.5381 KinEng = 658.4060 Temp = 303.9654
	-PotEng = -4002.9440 E_bond = 0.9138 E_angle = 5.4270
	-E_dihed = 0.9798 E_impro = 0.0000 E_vdwl = 760.9040
	-E_coul = 14653.5593 E_long = -19424.7278 Press = 283.5507
	-Volume = 10744.7447
	+ 2 1.09002 1.72864e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.68487e-06
	+ 6 109.47 0.000661467
	+---------------- Step 1190000 ----- CPU = 3949.2462 (sec) ----------------
	+TotEng = -3405.1588 KinEng = 644.6273 Temp = 297.6043
	+PotEng = -4049.7861 E_bond = 1.2120 E_angle = 4.0080
	+E_dihed = 0.1205 E_impro = 0.0000 E_vdwl = 798.0915
	+E_coul = 14661.4507 E_long = -19514.6688 Press = 616.8582
	+Volume = 10728.1553
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 1.08991 3.3872e-06
	- 4 0.944923 0
	- 5 0.999919 1.35934e-05
	- 6 109.47 0.000874529
	----------------- Step 1195000 ----- CPU = 3296.4220 (sec) ----------------
	-TotEng = -3348.2608 KinEng = 653.1665 Temp = 301.5466
	-PotEng = -4001.4273 E_bond = 0.3673 E_angle = 3.6915
	-E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 781.9351
	-E_coul = 14636.1160 E_long = -19423.7274 Press = 241.7812
	-Volume = 11014.1262
	+ 2 1.08994 1.49423e-08
	+ 4 0.944949 0
	+ 5 0.999947 3.33822e-06
	+ 6 109.47 0.000347507
	+---------------- Step 1195000 ----- CPU = 3966.2544 (sec) ----------------
	+TotEng = -3283.1730 KinEng = 690.2987 Temp = 318.6893
	+PotEng = -3973.4717 E_bond = 0.2421 E_angle = 3.4023
	+E_dihed = 0.2471 E_impro = 0.0000 E_vdwl = 716.8168
	+E_coul = 14815.2863 E_long = -19509.4663 Press = -636.6806
	+Volume = 10989.3255
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 1.09007 6.77101e-06
	- 4 0.945064 0
	- 5 1.00007 1.85787e-05
	- 6 109.47 0.00167926
	----------------- Step 1200000 ----- CPU = 3310.5284 (sec) ----------------
	-TotEng = -3260.2677 KinEng = 678.4108 Temp = 313.2011
	-PotEng = -3938.6785 E_bond = 0.4834 E_angle = 4.0169
	-E_dihed = 0.9103 E_impro = 0.0000 E_vdwl = 766.2286
	-E_coul = 14713.1602 E_long = -19423.4779 Press = 96.0815
	-Volume = 11264.0902
	+ 2 1.09 5.62928e-06
	+ 4 0.945 0
	+ 5 1 1.01931e-05
	+ 6 109.47 0.000924627
	+---------------- Step 1200000 ----- CPU = 3982.9274 (sec) ----------------
	+TotEng = -3308.8549 KinEng = 661.0150 Temp = 305.1699
	+PotEng = -3969.8698 E_bond = 0.2198 E_angle = 3.3275
	+E_dihed = 2.8080 E_impro = 0.0000 E_vdwl = 773.2927
	+E_coul = 14761.0371 E_long = -19510.5549 Press = 193.1085
	+Volume = 10918.9355
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 1.08995 1.7251e-06
	- 4 0.944958 0
	- 5 0.999957 6.78363e-06
	- 6 109.47 0.000906897
	----------------- Step 1205000 ----- CPU = 3324.5927 (sec) ----------------
	-TotEng = -3401.6177 KinEng = 653.7932 Temp = 301.8359
	-PotEng = -4055.4109 E_bond = 0.7514 E_angle = 5.3491
	-E_dihed = 0.3819 E_impro = 0.0000 E_vdwl = 805.2575
	-E_coul = 14556.8950 E_long = -19424.0458 Press = 598.8749
	-Volume = 10719.4685
	+ 2 1.09 4.30655e-06
	+ 4 0.944999 0
	+ 5 0.999999 9.95687e-06
	+ 6 109.47 0.000722258
	+---------------- Step 1205000 ----- CPU = 3999.7566 (sec) ----------------
	+TotEng = -3380.6383 KinEng = 639.6126 Temp = 295.2891
	+PotEng = -4020.2509 E_bond = 0.1324 E_angle = 1.5035
	+E_dihed = 0.2375 E_impro = 0.0000 E_vdwl = 752.1792
	+E_coul = 14738.3974 E_long = -19512.7009 Press = -862.2393
	+Volume = 11148.9961
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 1.08986 1.85787e-06
	- 4 0.944879 0
	- 5 0.999872 7.14004e-06
	- 6 109.47 0.000566573
	----------------- Step 1210000 ----- CPU = 3338.8152 (sec) ----------------
	-TotEng = -3255.5256 KinEng = 706.8306 Temp = 326.3216
	-PotEng = -3962.3561 E_bond = 1.7909 E_angle = 2.9756
	-E_dihed = 0.2473 E_impro = 0.0000 E_vdwl = 725.1693
	-E_coul = 14729.9801 E_long = -19422.5194 Press = -585.8457
	-Volume = 10905.9017
	+ 2 1.09005 2.94467e-06
	+ 4 0.945046 0
	+ 5 1.00005 7.21542e-06
	+ 6 109.47 0.000662178
	+---------------- Step 1210000 ----- CPU = 4016.6558 (sec) ----------------
	+TotEng = -3364.2416 KinEng = 625.1513 Temp = 288.6128
	+PotEng = -3989.3929 E_bond = 1.0165 E_angle = 2.4118
	+E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 758.9397
	+E_coul = 14760.5767 E_long = -19512.4820 Press = -239.7055
	+Volume = 11008.1937
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 1.09004 1.65459e-06
	- 4 0.945038 0
	- 5 1.00004 5.19129e-06
	- 6 109.47 0.000719631
	----------------- Step 1215000 ----- CPU = 3353.1260 (sec) ----------------
	-TotEng = -3336.6740 KinEng = 640.7069 Temp = 295.7943
	-PotEng = -3977.3809 E_bond = 0.2438 E_angle = 4.3190
	-E_dihed = 0.4879 E_impro = 0.0000 E_vdwl = 730.8991
	-E_coul = 14711.6153 E_long = -19424.9461 Press = -664.4726
	-Volume = 10992.5188
	+ 2 1.08983 2.39807e-07
	+ 4 0.944849 0
	+ 5 0.999841 5.0137e-06
	+ 6 109.47 0.000436183
	+---------------- Step 1215000 ----- CPU = 4033.6234 (sec) ----------------
	+TotEng = -3408.1003 KinEng = 657.8813 Temp = 303.7232
	+PotEng = -4065.9816 E_bond = 0.6003 E_angle = 2.9213
	+E_dihed = 1.1005 E_impro = 0.0000 E_vdwl = 729.6357
	+E_coul = 14712.1585 E_long = -19512.3980 Press = -1390.3027
	+Volume = 11051.8268
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 1.08996 3.98905e-07
	- 4 0.944961 0
	- 5 0.99996 4.15088e-06
	- 6 109.47 0.000357724
	----------------- Step 1220000 ----- CPU = 3367.0583 (sec) ----------------
	-TotEng = -3305.6049 KinEng = 663.9940 Temp = 306.5453
	-PotEng = -3969.5989 E_bond = 0.3011 E_angle = 3.8973
	-E_dihed = 0.3810 E_impro = 0.0000 E_vdwl = 681.9542
	-E_coul = 14767.9802 E_long = -19424.1127 Press = -1624.4585
	-Volume = 11057.5774
	+ 2 1.09003 1.83882e-06
	+ 4 0.945024 0
	+ 5 1.00003 1.06825e-05
	+ 6 109.47 0.00117741
	+---------------- Step 1220000 ----- CPU = 4050.6162 (sec) ----------------
	+TotEng = -3328.7190 KinEng = 683.9196 Temp = 315.7443
	+PotEng = -4012.6386 E_bond = 0.2421 E_angle = 1.7851
	+E_dihed = 0.2643 E_impro = 0.0000 E_vdwl = 772.6352
	+E_coul = 14724.5487 E_long = -19512.1141 Press = 285.2872
	+Volume = 10856.8285
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 1.09001 2.7524e-06
	- 4 0.94501 0
	- 5 1.00001 7.23836e-06
	- 6 109.47 0.000579617
	----------------- Step 1225000 ----- CPU = 3380.6084 (sec) ----------------
	-TotEng = -3352.7766 KinEng = 633.5390 Temp = 292.4852
	-PotEng = -3986.3156 E_bond = 0.2737 E_angle = 2.3679
	-E_dihed = 0.1118 E_impro = 0.0000 E_vdwl = 757.6708
	-E_coul = 14675.3121 E_long = -19422.0520 Press = -251.6166
	-Volume = 11032.0717
	+ 2 1.08993 1.168e-06
	+ 4 0.944943 0
	+ 5 0.999941 5.14157e-06
	+ 6 109.47 0.000586277
	+---------------- Step 1225000 ----- CPU = 4067.5323 (sec) ----------------
	+TotEng = -3305.1207 KinEng = 665.0008 Temp = 307.0101
	+PotEng = -3970.1215 E_bond = 0.8073 E_angle = 3.2496
	+E_dihed = 0.8047 E_impro = 0.0000 E_vdwl = 715.2011
	+E_coul = 14824.3346 E_long = -19514.5188 Press = -878.0762
	+Volume = 10967.0153
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 1.08991 3.74748e-06
	- 4 0.944919 0
	- 5 0.999915 7.70217e-06
	- 6 109.47 0.000700152
	----------------- Step 1230000 ----- CPU = 3394.2242 (sec) ----------------
	-TotEng = -3252.1258 KinEng = 678.1258 Temp = 313.0695
	-PotEng = -3930.2516 E_bond = 0.2359 E_angle = 4.9563
	-E_dihed = 0.3933 E_impro = 0.0000 E_vdwl = 779.9841
	-E_coul = 14708.5241 E_long = -19424.3453 Press = 1021.1952
	-Volume = 10887.3494
	+ 2 1.0899 5.26142e-07
	+ 4 0.944912 0
	+ 5 0.999908 4.20872e-06
	+ 6 109.47 0.000425138
	+---------------- Step 1230000 ----- CPU = 4084.7170 (sec) ----------------
	+TotEng = -3352.9715 KinEng = 655.9245 Temp = 302.8198
	+PotEng = -4008.8959 E_bond = 0.1280 E_angle = 4.6325
	+E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 783.6233
	+E_coul = 14713.8541 E_long = -19511.5073 Press = 392.2416
	+Volume = 10901.1386
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 1.09007 4.77704e-07
	- 4 0.94506 0
	- 5 1.00007 5.13587e-06
	- 6 109.47 0.000449015
	----------------- Step 1235000 ----- CPU = 3407.8393 (sec) ----------------
	-TotEng = -3373.0169 KinEng = 642.1566 Temp = 296.4636
	-PotEng = -4015.1735 E_bond = 0.5190 E_angle = 4.3886
	-E_dihed = 0.1796 E_impro = 0.0000 E_vdwl = 766.8446
	-E_coul = 14637.5414 E_long = -19424.6468 Press = -591.9599
	-Volume = 11214.9002
	+ 2 1.09007 1.09587e-06
	+ 4 0.94506 1.22125e-15
	+ 5 1.00006 6.34984e-06
	+ 6 109.47 0.00055815
	+---------------- Step 1235000 ----- CPU = 4101.8286 (sec) ----------------
	+TotEng = -3375.5771 KinEng = 638.6807 Temp = 294.8589
	+PotEng = -4014.2578 E_bond = 0.9128 E_angle = 2.4461
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 746.4149
	+E_coul = 14745.2348 E_long = -19509.3714 Press = -753.5233
	+Volume = 10922.3051
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 1.08991 6.43235e-07
	- 4 0.944918 0
	- 5 0.999914 5.06604e-06
	- 6 109.47 0.000580128
	----------------- Step 1240000 ----- CPU = 3421.4359 (sec) ----------------
	-TotEng = -3299.8109 KinEng = 664.5932 Temp = 306.8219
	-PotEng = -3964.4040 E_bond = 0.6784 E_angle = 3.6010
	-E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 735.5534
	-E_coul = 14722.0099 E_long = -19426.4744 Press = -214.7933
	-Volume = 10867.2986
	+ 2 1.09008 5.31575e-06
	+ 4 0.945068 0
	+ 5 1.00007 9.03351e-06
	+ 6 109.47 0.000771018
	+---------------- Step 1240000 ----- CPU = 4118.8085 (sec) ----------------
	+TotEng = -3307.3720 KinEng = 673.3710 Temp = 310.8744
	+PotEng = -3980.7430 E_bond = 0.5832 E_angle = 1.3126
	+E_dihed = 0.0459 E_impro = 0.0000 E_vdwl = 812.4842
	+E_coul = 14713.9100 E_long = -19509.0790 Press = 940.8002
	+Volume = 11038.6618
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 1.08997 2.12694e-06
	- 4 0.944977 0
	- 5 0.999976 8.34475e-06
	- 6 109.47 0.000761461
	----------------- Step 1245000 ----- CPU = 3434.9871 (sec) ----------------
	-TotEng = -3335.6461 KinEng = 636.9534 Temp = 294.0615
	-PotEng = -3972.5995 E_bond = 0.0819 E_angle = 6.1405
	-E_dihed = 1.1586 E_impro = 0.0000 E_vdwl = 791.5474
	-E_coul = 14654.2457 E_long = -19425.7736 Press = 391.2166
	-Volume = 11119.2064
	+ 2 1.09005 2.22863e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.08672e-05
	+ 6 109.47 0.000607471
	+---------------- Step 1245000 ----- CPU = 4135.3744 (sec) ----------------
	+TotEng = -3329.2929 KinEng = 650.1761 Temp = 300.1660
	+PotEng = -3979.4690 E_bond = 0.1792 E_angle = 2.9720
	+E_dihed = 1.2032 E_impro = 0.0000 E_vdwl = 782.8168
	+E_coul = 14745.3584 E_long = -19511.9986 Press = 357.8996
	+Volume = 11034.5208
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 1.08998 8.9083e-07
	- 4 0.944982 0
	- 5 0.999982 4.59324e-06
	- 6 109.47 0.000480561
	----------------- Step 1250000 ----- CPU = 3448.4133 (sec) ----------------
	-TotEng = -3353.5062 KinEng = 665.1146 Temp = 307.0626
	-PotEng = -4018.6208 E_bond = 0.2065 E_angle = 4.0340
	-E_dihed = 3.2621 E_impro = 0.0000 E_vdwl = 776.2028
	-E_coul = 14621.4538 E_long = -19423.7799 Press = 168.1172
	-Volume = 10967.0041
	-SHAKE stats (type/ave/delta) on step 1255000
	- 2 1.09003 1.70756e-06
	+ 2 1.09003 1.75233e-06
	4 0.945026 0
	- 5 1.00003 4.21058e-06
	- 6 109.47 0.000389819
	----------------- Step 1255000 ----- CPU = 3461.4640 (sec) ----------------
	-TotEng = -3375.9165 KinEng = 636.8698 Temp = 294.0229
	-PotEng = -4012.7863 E_bond = 0.2446 E_angle = 4.7723
	-E_dihed = 0.3500 E_impro = 0.0000 E_vdwl = 805.0476
	-E_coul = 14603.1061 E_long = -19426.3070 Press = 515.2655
	-Volume = 11000.5478
	+ 5 1.00003 1.87382e-05
	+ 6 109.47 0.00240497
	+---------------- Step 1250000 ----- CPU = 4151.6819 (sec) ----------------
	+TotEng = -3377.1064 KinEng = 642.1419 Temp = 296.4568
	+PotEng = -4019.2483 E_bond = 0.2348 E_angle = 2.6435
	+E_dihed = 0.0900 E_impro = 0.0000 E_vdwl = 805.1487
	+E_coul = 14686.0317 E_long = -19513.3970 Press = 397.5666
	+Volume = 11006.9292
	+SHAKE stats (type/ave/delta) on step 1255000
	+ 2 1.09014 3.96723e-08
	+ 4 0.945124 0
	+ 5 1.00013 3.76994e-06
	+ 6 109.47 0.000346836
	+---------------- Step 1255000 ----- CPU = 4166.5620 (sec) ----------------
	+TotEng = -3330.0573 KinEng = 650.1238 Temp = 300.1418
	+PotEng = -3980.1811 E_bond = 0.9421 E_angle = 2.8057
	+E_dihed = 1.9481 E_impro = 0.0000 E_vdwl = 794.8077
	+E_coul = 14729.4919 E_long = -19510.1766 Press = 369.7460
	+Volume = 11173.8471
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 1.08986 8.1634e-08
	- 4 0.944882 5.55112e-16
	- 5 0.999876 3.89607e-06
	- 6 109.47 0.000372329
	----------------- Step 1260000 ----- CPU = 3474.4661 (sec) ----------------
	-TotEng = -3359.6113 KinEng = 624.2738 Temp = 288.2077
	-PotEng = -3983.8851 E_bond = 1.8258 E_angle = 3.3950
	-E_dihed = 0.6770 E_impro = 0.0000 E_vdwl = 773.0348
	-E_coul = 14662.0676 E_long = -19424.8853 Press = -40.6270
	-Volume = 10923.8221
	+ 2 1.08992 2.19627e-06
	+ 4 0.944927 0
	+ 5 0.999925 7.15442e-06
	+ 6 109.47 0.000713246
	+---------------- Step 1260000 ----- CPU = 4181.6751 (sec) ----------------
	+TotEng = -3340.0391 KinEng = 656.3663 Temp = 303.0238
	+PotEng = -3996.4055 E_bond = 0.3397 E_angle = 4.7720
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 799.5178
	+E_coul = 14712.6268 E_long = -19514.4420 Press = 858.6152
	+Volume = 10824.5699
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 1.08996 1.5949e-06
	- 4 0.944968 0
	- 5 0.999966 5.89162e-06
	- 6 109.47 0.000508516
	----------------- Step 1265000 ----- CPU = 3487.5195 (sec) ----------------
	-TotEng = -3312.7188 KinEng = 673.9589 Temp = 311.1458
	-PotEng = -3986.6777 E_bond = 0.6189 E_angle = 2.6599
	-E_dihed = 0.6169 E_impro = 0.0000 E_vdwl = 763.9257
	-E_coul = 14669.5727 E_long = -19424.0718 Press = -276.7223
	-Volume = 11227.7862
	+ 2 1.09001 6.50018e-07
	+ 4 0.945006 0
	+ 5 1.00001 8.16393e-06
	+ 6 109.47 0.000631302
	+---------------- Step 1265000 ----- CPU = 4196.9885 (sec) ----------------
	+TotEng = -3317.4314 KinEng = 692.5194 Temp = 319.7145
	+PotEng = -4009.9507 E_bond = 0.0599 E_angle = 5.8964
	+E_dihed = 1.5204 E_impro = 0.0000 E_vdwl = 696.2283
	+E_coul = 14797.1459 E_long = -19510.8016 Press = -1180.5719
	+Volume = 10843.3225
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 1.09006 2.96206e-06
	- 4 0.945046 0
	- 5 1.00005 9.08632e-06
	- 6 109.47 0.000892678
	----------------- Step 1270000 ----- CPU = 3500.0070 (sec) ----------------
	-TotEng = -3329.5693 KinEng = 662.2498 Temp = 305.7400
	-PotEng = -3991.8191 E_bond = 0.1005 E_angle = 7.2516
	-E_dihed = 0.0966 E_impro = 0.0000 E_vdwl = 769.0035
	-E_coul = 14656.2624 E_long = -19424.5338 Press = -87.6794
	-Volume = 11008.9535
	+ 2 1.09005 3.32452e-06
	+ 4 0.945041 0
	+ 5 1.00004 1.23018e-05
	+ 6 109.47 0.00132588
	+---------------- Step 1270000 ----- CPU = 4212.2533 (sec) ----------------
	+TotEng = -3354.0268 KinEng = 644.7746 Temp = 297.6723
	+PotEng = -3998.8014 E_bond = 0.2350 E_angle = 3.7200
	+E_dihed = 0.1696 E_impro = 0.0000 E_vdwl = 795.9048
	+E_coul = 14713.7330 E_long = -19512.5638 Press = 755.5971
	+Volume = 10779.9053
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 1.09008 1.79575e-06
	- 4 0.945073 0
	- 5 1.00008 7.54091e-06
	- 6 109.47 0.000552222
	----------------- Step 1275000 ----- CPU = 3512.6928 (sec) ----------------
	-TotEng = -3370.7117 KinEng = 640.8575 Temp = 295.8639
	-PotEng = -4011.5692 E_bond = 0.4335 E_angle = 5.2292
	-E_dihed = 1.0298 E_impro = 0.0000 E_vdwl = 775.6299
	-E_coul = 14633.2311 E_long = -19427.1228 Press = 238.7034
	-Volume = 10785.2508
	+ 2 1.09012 1.22915e-06
	+ 4 0.945106 0
	+ 5 1.00011 4.27305e-06
	+ 6 109.47 0.000381594
	+---------------- Step 1275000 ----- CPU = 4227.4729 (sec) ----------------
	+TotEng = -3339.5825 KinEng = 663.3894 Temp = 306.2662
	+PotEng = -4002.9719 E_bond = 0.2896 E_angle = 1.4150
	+E_dihed = 0.1048 E_impro = 0.0000 E_vdwl = 762.9918
	+E_coul = 14744.6096 E_long = -19512.3827 Press = 51.3486
	+Volume = 10876.8331
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 1.08993 1.70055e-06
	- 4 0.944938 9.99201e-16
	- 5 0.999936 7.85362e-06
	- 6 109.47 0.00056615
	----------------- Step 1280000 ----- CPU = 3526.4053 (sec) ----------------
	-TotEng = -3342.3349 KinEng = 660.3436 Temp = 304.8600
	-PotEng = -4002.6785 E_bond = 0.6164 E_angle = 3.5665
	-E_dihed = 0.7834 E_impro = 0.0000 E_vdwl = 752.8640
	-E_coul = 14659.9731 E_long = -19420.4818 Press = -351.1664
	-Volume = 10890.0688
	+ 2 1.08993 1.10275e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.61685e-06
	+ 6 109.47 0.000349043
	+---------------- Step 1280000 ----- CPU = 4244.5302 (sec) ----------------
	+TotEng = -3327.3115 KinEng = 639.4149 Temp = 295.1979
	+PotEng = -3966.7264 E_bond = 0.8477 E_angle = 4.1561
	+E_dihed = 0.2279 E_impro = 0.0000 E_vdwl = 727.7035
	+E_coul = 14809.3814 E_long = -19509.0429 Press = -539.7441
	+Volume = 10932.8841
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 1.08996 3.72401e-07
	- 4 0.944962 0
	- 5 0.999961 4.51715e-06
	- 6 109.47 0.000442162
	----------------- Step 1285000 ----- CPU = 3540.1957 (sec) ----------------
	-TotEng = -3343.6242 KinEng = 629.9303 Temp = 290.8191
	-PotEng = -3973.5545 E_bond = 0.9867 E_angle = 2.9642
	-E_dihed = 0.8051 E_impro = 0.0000 E_vdwl = 714.3326
	-E_coul = 14733.1325 E_long = -19425.7757 Press = -952.6345
	-Volume = 10978.4560
	+ 2 1.08998 1.33599e-07
	+ 4 0.94498 0
	+ 5 0.999979 3.53295e-06
	+ 6 109.47 0.000381119
	+---------------- Step 1285000 ----- CPU = 4261.8270 (sec) ----------------
	+TotEng = -3309.7965 KinEng = 681.8449 Temp = 314.7865
	+PotEng = -3991.6414 E_bond = 0.4160 E_angle = 3.3326
	+E_dihed = 0.3573 E_impro = 0.0000 E_vdwl = 699.4438
	+E_coul = 14815.9830 E_long = -19511.1742 Press = -1412.7923
	+Volume = 11013.2291
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 1.09008 1.53104e-06
	- 4 0.945066 0
	- 5 1.00007 8.85556e-06
	- 6 109.47 0.000701432
	----------------- Step 1290000 ----- CPU = 3553.8758 (sec) ----------------
	-TotEng = -3345.4071 KinEng = 649.7444 Temp = 299.9667
	-PotEng = -3995.1516 E_bond = 0.6036 E_angle = 5.0994
	-E_dihed = 0.5706 E_impro = 0.0000 E_vdwl = 738.7910
	-E_coul = 14683.5973 E_long = -19423.8135 Press = -741.1585
	-Volume = 11060.4539
	+ 2 1.09007 5.1326e-07
	+ 4 0.94506 0
	+ 5 1.00006 8.5538e-06
	+ 6 109.47 0.000485333
	+---------------- Step 1290000 ----- CPU = 4279.0419 (sec) ----------------
	+TotEng = -3286.5769 KinEng = 651.0955 Temp = 300.5905
	+PotEng = -3937.6724 E_bond = 0.5045 E_angle = 2.5481
	+E_dihed = 1.2859 E_impro = 0.0000 E_vdwl = 744.1147
	+E_coul = 14825.3852 E_long = -19511.5109 Press = -115.0227
	+Volume = 11103.2531
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 1.08998 2.72518e-06
	- 4 0.944984 0
	- 5 0.999982 1.45231e-05
	- 6 109.47 0.000921284
	----------------- Step 1295000 ----- CPU = 3567.4981 (sec) ----------------
	-TotEng = -3313.6685 KinEng = 659.0937 Temp = 304.2829
	-PotEng = -3972.7622 E_bond = 1.4291 E_angle = 3.4564
	-E_dihed = 0.5815 E_impro = 0.0000 E_vdwl = 778.1066
	-E_coul = 14667.5707 E_long = -19423.9066 Press = 105.9933
	-Volume = 11069.3517
	+ 2 1.08984 9.5923e-07
	+ 4 0.94486 0
	+ 5 0.999851 4.201e-06
	+ 6 109.47 0.000424283
	+---------------- Step 1295000 ----- CPU = 4295.9445 (sec) ----------------
	+TotEng = -3360.6946 KinEng = 607.9673 Temp = 280.6795
	+PotEng = -3968.6618 E_bond = 0.0711 E_angle = 2.1179
	+E_dihed = 1.3436 E_impro = 0.0000 E_vdwl = 782.3572
	+E_coul = 14757.2147 E_long = -19511.7664 Press = 237.2891
	+Volume = 10939.0622
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 1.09003 3.53623e-07
	- 4 0.945022 0
	- 5 1.00002 3.7509e-06
	- 6 109.47 0.000417004
	----------------- Step 1300000 ----- CPU = 3581.1686 (sec) ----------------
	-TotEng = -3307.1025 KinEng = 636.9721 Temp = 294.0701
	-PotEng = -3944.0746 E_bond = 0.5014 E_angle = 3.5950
	-E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 799.1974
	-E_coul = 14675.0784 E_long = -19422.5584 Press = 1157.1851
	-Volume = 10944.4826
	+ 2 1.09 8.10765e-08
	+ 4 0.945 0
	+ 5 1 3.46997e-06
	+ 6 109.47 0.000328789
	+---------------- Step 1300000 ----- CPU = 4313.0608 (sec) ----------------
	+TotEng = -3292.9692 KinEng = 652.6199 Temp = 301.2942
	+PotEng = -3945.5891 E_bond = 0.0114 E_angle = 4.0290
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 711.2669
	+E_coul = 14847.0658 E_long = -19508.2631 Press = -937.9886
	+Volume = 11111.8658
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 1.0901 1.28632e-06
	- 4 0.945086 0
	- 5 1.00009 6.02761e-06
	- 6 109.47 0.000497246
	----------------- Step 1305000 ----- CPU = 3594.9601 (sec) ----------------
	-TotEng = -3310.1080 KinEng = 659.0402 Temp = 304.2582
	-PotEng = -3969.1481 E_bond = 1.1332 E_angle = 2.2436
	-E_dihed = 0.6120 E_impro = 0.0000 E_vdwl = 747.3206
	-E_coul = 14705.4142 E_long = -19425.8717 Press = -423.4059
	-Volume = 11112.2663
	+ 2 1.08992 1.99337e-07
	+ 4 0.944929 1.55431e-15
	+ 5 0.999925 4.63987e-06
	+ 6 109.47 0.000447061
	+---------------- Step 1305000 ----- CPU = 4330.3516 (sec) ----------------
	+TotEng = -3329.5120 KinEng = 639.3403 Temp = 295.1634
	+PotEng = -3968.8523 E_bond = 0.5207 E_angle = 3.2695
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 773.8483
	+E_coul = 14766.5800 E_long = -19513.1478 Press = -62.8292
	+Volume = 11190.0635
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 1.09003 7.90473e-06
	- 4 0.945025 0
	- 5 1.00003 1.90307e-05
	- 6 109.47 0.0016794
	----------------- Step 1310000 ----- CPU = 3608.7724 (sec) ----------------
	-TotEng = -3339.7203 KinEng = 641.9153 Temp = 296.3522
	-PotEng = -3981.6356 E_bond = 0.3431 E_angle = 3.3827
	-E_dihed = 1.4562 E_impro = 0.0000 E_vdwl = 790.1336
	-E_coul = 14645.8406 E_long = -19422.7917 Press = 1157.5232
	-Volume = 10713.6620
	+ 2 1.08996 2.7475e-07
	+ 4 0.944966 0
	+ 5 0.999964 4.62268e-06
	+ 6 109.47 0.0003615
	+---------------- Step 1310000 ----- CPU = 4347.7385 (sec) ----------------
	+TotEng = -3345.9710 KinEng = 635.8105 Temp = 293.5338
	+PotEng = -3981.7815 E_bond = 0.0958 E_angle = 6.7976
	+E_dihed = 0.1157 E_impro = 0.0000 E_vdwl = 792.7906
	+E_coul = 14731.6454 E_long = -19513.2265 Press = 538.5291
	+Volume = 11018.6303
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 1.09002 1.50904e-06
	- 4 0.945018 0
	- 5 1.00002 9.73634e-06
	- 6 109.47 0.000975773
	----------------- Step 1315000 ----- CPU = 3622.5892 (sec) ----------------
	-TotEng = -3371.7348 KinEng = 612.2628 Temp = 282.6626
	-PotEng = -3983.9976 E_bond = 2.1817 E_angle = 5.4442
	-E_dihed = 1.1789 E_impro = 0.0000 E_vdwl = 726.5075
	-E_coul = 14701.7342 E_long = -19421.0443 Press = -1126.5978
	-Volume = 10989.5202
	+ 2 1.08994 8.09638e-07
	+ 4 0.944946 0
	+ 5 0.999944 4.06715e-06
	+ 6 109.47 0.000408182
	+---------------- Step 1315000 ----- CPU = 4364.7805 (sec) ----------------
	+TotEng = -3249.2563 KinEng = 667.4977 Temp = 308.1628
	+PotEng = -3916.7540 E_bond = 0.2753 E_angle = 5.4248
	+E_dihed = 0.1912 E_impro = 0.0000 E_vdwl = 743.4788
	+E_coul = 14845.3627 E_long = -19511.4869 Press = 398.7626
	+Volume = 10941.3865
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 1.09003 9.12476e-07
	- 4 0.945029 0
	- 5 1.00003 4.30365e-06
	- 6 109.47 0.000393176
	----------------- Step 1320000 ----- CPU = 3636.4466 (sec) ----------------
	-TotEng = -3376.4087 KinEng = 633.5002 Temp = 292.4672
	-PotEng = -4009.9090 E_bond = 0.3735 E_angle = 5.4121
	-E_dihed = 0.3109 E_impro = 0.0000 E_vdwl = 815.8448
	-E_coul = 14589.4403 E_long = -19421.2905 Press = 1321.3168
	-Volume = 10720.7883
	+ 2 1.09 2.49049e-07
	+ 4 0.945002 0
	+ 5 1 4.61368e-06
	+ 6 109.47 0.000476868
	+---------------- Step 1320000 ----- CPU = 4381.5448 (sec) ----------------
	+TotEng = -3341.9017 KinEng = 639.8268 Temp = 295.3880
	+PotEng = -3981.7285 E_bond = 1.4238 E_angle = 4.5686
	+E_dihed = 1.5789 E_impro = 0.0000 E_vdwl = 703.0048
	+E_coul = 14820.1874 E_long = -19512.4919 Press = -1583.4236
	+Volume = 11164.2960
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 1.09009 1.12256e-06
	- 4 0.94508 0
	- 5 1.00008 4.39545e-06
	- 6 109.47 0.000389946
	----------------- Step 1325000 ----- CPU = 3650.3355 (sec) ----------------
	-TotEng = -3365.8040 KinEng = 641.7912 Temp = 296.2949
	-PotEng = -4007.5952 E_bond = 2.1096 E_angle = 3.6587
	-E_dihed = 1.1686 E_impro = 0.0000 E_vdwl = 765.7967
	-E_coul = 14641.9426 E_long = -19422.2715 Press = 95.4992
	-Volume = 10913.0575
	+ 2 1.08996 1.64601e-06
	+ 4 0.944969 0
	+ 5 0.999969 1.19193e-05
	+ 6 109.47 0.000934042
	+---------------- Step 1325000 ----- CPU = 4398.0755 (sec) ----------------
	+TotEng = -3312.6059 KinEng = 680.6177 Temp = 314.2199
	+PotEng = -3993.2236 E_bond = 0.5983 E_angle = 3.6581
	+E_dihed = 1.3102 E_impro = 0.0000 E_vdwl = 810.0835
	+E_coul = 14702.6151 E_long = -19511.4888 Press = 542.9704
	+Volume = 11001.0002
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 1.08996 1.3804e-06
	- 4 0.944968 0
	- 5 0.999967 6.35339e-06
	- 6 109.47 0.000470748
	----------------- Step 1330000 ----- CPU = 3664.5444 (sec) ----------------
	-TotEng = -3352.1728 KinEng = 656.5755 Temp = 303.1204
	-PotEng = -4008.7483 E_bond = 0.0712 E_angle = 7.0265
	-E_dihed = 0.5736 E_impro = 0.0000 E_vdwl = 813.9101
	-E_coul = 14590.1364 E_long = -19420.4660 Press = 1492.3737
	-Volume = 10515.4709
	+ 2 1.09009 2.15071e-06
	+ 4 0.945078 0
	+ 5 1.00008 6.44079e-06
	+ 6 109.47 0.000484171
	+---------------- Step 1330000 ----- CPU = 4414.7991 (sec) ----------------
	+TotEng = -3320.0241 KinEng = 678.9788 Temp = 313.4633
	+PotEng = -3999.0028 E_bond = 0.4529 E_angle = 1.6625
	+E_dihed = 0.0884 E_impro = 0.0000 E_vdwl = 785.8691
	+E_coul = 14725.7948 E_long = -19512.8705 Press = 497.8118
	+Volume = 10810.0197
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 1.09009 1.19318e-06
	- 4 0.945077 2.22045e-16
	- 5 1.00008 6.7364e-06
	- 6 109.47 0.000720857
	----------------- Step 1335000 ----- CPU = 3678.8944 (sec) ----------------
	-TotEng = -3330.5523 KinEng = 675.0646 Temp = 311.6562
	-PotEng = -4005.6169 E_bond = 0.1554 E_angle = 5.2866
	-E_dihed = 1.7022 E_impro = 0.0000 E_vdwl = 791.4612
	-E_coul = 14620.6843 E_long = -19424.9067 Press = 739.6975
	-Volume = 10773.5774
	+ 2 1.09002 5.11293e-07
	+ 4 0.945017 0
	+ 5 1.00002 7.00015e-06
	+ 6 109.47 0.000701367
	+---------------- Step 1335000 ----- CPU = 4431.5764 (sec) ----------------
	+TotEng = -3346.6344 KinEng = 628.6727 Temp = 290.2385
	+PotEng = -3975.3071 E_bond = 0.5108 E_angle = 4.2151
	+E_dihed = 1.5910 E_impro = 0.0000 E_vdwl = 765.2717
	+E_coul = 14766.7463 E_long = -19513.6421 Press = -187.2133
	+Volume = 11058.6043
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 1.08996 3.39867e-06
	- 4 0.944962 0
	- 5 0.999961 7.02565e-06
	- 6 109.47 0.000682991
	----------------- Step 1340000 ----- CPU = 3693.1978 (sec) ----------------
	-TotEng = -3372.4299 KinEng = 653.0531 Temp = 301.4942
	-PotEng = -4025.4830 E_bond = 1.2087 E_angle = 5.7694
	-E_dihed = 1.8353 E_impro = 0.0000 E_vdwl = 798.0393
	-E_coul = 14589.8232 E_long = -19422.1588 Press = 396.1588
	-Volume = 11150.2579
	+ 2 1.09013 2.01836e-07
	+ 4 0.945115 0
	+ 5 1.00012 4.20579e-06
	+ 6 109.47 0.000384135
	+---------------- Step 1340000 ----- CPU = 4447.9709 (sec) ----------------
	+TotEng = -3379.6473 KinEng = 667.1140 Temp = 307.9857
	+PotEng = -4046.7613 E_bond = 0.5782 E_angle = 5.1320
	+E_dihed = 0.3365 E_impro = 0.0000 E_vdwl = 746.0514
	+E_coul = 14713.8993 E_long = -19512.7587 Press = -1040.7709
	+Volume = 11032.1502
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 1.08994 4.26036e-06
	- 4 0.944948 0
	- 5 0.999946 5.62297e-06
	- 6 109.47 0.000615066
	----------------- Step 1345000 ----- CPU = 3706.9693 (sec) ----------------
	-TotEng = -3291.1428 KinEng = 667.6025 Temp = 308.2112
	-PotEng = -3958.7452 E_bond = 0.9911 E_angle = 5.3955
	-E_dihed = 2.0801 E_impro = 0.0000 E_vdwl = 797.6855
	-E_coul = 14657.7640 E_long = -19422.6614 Press = 748.5133
	-Volume = 10972.6822
	+ 2 1.09007 1.28196e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.67316e-05
	+ 6 109.47 0.00133545
	+---------------- Step 1345000 ----- CPU = 4465.2698 (sec) ----------------
	+TotEng = -3343.7795 KinEng = 648.6506 Temp = 299.4617
	+PotEng = -3992.4301 E_bond = 0.1684 E_angle = 1.6593
	+E_dihed = 0.4351 E_impro = 0.0000 E_vdwl = 737.0015
	+E_coul = 14778.8537 E_long = -19510.5481 Press = -648.6633
	+Volume = 11012.2338
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 1.09004 1.9758e-07
	- 4 0.945034 0
	- 5 1.00004 5.04863e-06
	- 6 109.47 0.000389312
	----------------- Step 1350000 ----- CPU = 3721.5236 (sec) ----------------
	-TotEng = -3344.6891 KinEng = 652.6551 Temp = 301.3105
	-PotEng = -3997.3443 E_bond = 0.8046 E_angle = 4.2565
	-E_dihed = 0.4142 E_impro = 0.0000 E_vdwl = 758.6581
	-E_coul = 14664.1772 E_long = -19425.6548 Press = -70.8492
	-Volume = 10808.4315
	+ 2 1.08994 1.49856e-06
	+ 4 0.944946 0
	+ 5 0.999943 7.90197e-06
	+ 6 109.47 0.000648912
	+---------------- Step 1350000 ----- CPU = 4481.8588 (sec) ----------------
	+TotEng = -3335.5277 KinEng = 656.5740 Temp = 303.1197
	+PotEng = -3992.1016 E_bond = 0.4678 E_angle = 3.2575
	+E_dihed = 0.6200 E_impro = 0.0000 E_vdwl = 804.2716
	+E_coul = 14711.4991 E_long = -19512.2175 Press = 887.8891
	+Volume = 10938.6673
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 1.08994 2.84621e-07
	- 4 0.944944 0
	- 5 0.999942 4.09711e-06
	- 6 109.47 0.000376472
	----------------- Step 1355000 ----- CPU = 3735.9677 (sec) ----------------
	-TotEng = -3401.2795 KinEng = 665.4154 Temp = 307.2015
	-PotEng = -4066.6949 E_bond = 0.0766 E_angle = 7.5060
	-E_dihed = 0.0969 E_impro = 0.0000 E_vdwl = 787.7475
	-E_coul = 14560.8118 E_long = -19422.9337 Press = 67.4573
	-Volume = 10796.6220
	+ 2 1.08988 1.26019e-07
	+ 4 0.944895 0
	+ 5 0.99989 4.2558e-06
	+ 6 109.47 0.000375147
	+---------------- Step 1355000 ----- CPU = 4498.5783 (sec) ----------------
	+TotEng = -3274.7270 KinEng = 645.3893 Temp = 297.9560
	+PotEng = -3920.1163 E_bond = 0.5614 E_angle = 1.7896
	+E_dihed = 1.1020 E_impro = 0.0000 E_vdwl = 762.4661
	+E_coul = 14826.1755 E_long = -19512.2109 Press = 475.7372
	+Volume = 10999.0791
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 1.08991 1.43028e-07
	- 4 0.944918 0
	- 5 0.999914 4.01348e-06
	- 6 109.47 0.000358752
	----------------- Step 1360000 ----- CPU = 3750.2901 (sec) ----------------
	-TotEng = -3311.1671 KinEng = 650.2749 Temp = 300.2116
	-PotEng = -3961.4420 E_bond = 0.7464 E_angle = 6.3392
	-E_dihed = 0.5212 E_impro = 0.0000 E_vdwl = 756.1840
	-E_coul = 14699.4944 E_long = -19424.7271 Press = -252.9177
	-Volume = 11162.9222
	+ 2 1.09002 2.07039e-06
	+ 4 0.945014 0
	+ 5 1.00002 5.22601e-06
	+ 6 109.47 0.000569496
	+---------------- Step 1360000 ----- CPU = 4515.5054 (sec) ----------------
	+TotEng = -3336.4621 KinEng = 630.7791 Temp = 291.2110
	+PotEng = -3967.2412 E_bond = 0.5600 E_angle = 2.6657
	+E_dihed = 0.6278 E_impro = 0.0000 E_vdwl = 750.9996
	+E_coul = 14790.6575 E_long = -19512.7517 Press = -529.0266
	+Volume = 11257.8501
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 1.09011 2.40636e-06
	- 4 0.945093 0
	- 5 1.0001 6.12911e-06
	- 6 109.47 0.000626317
	----------------- Step 1365000 ----- CPU = 3764.3535 (sec) ----------------
	-TotEng = -3393.5355 KinEng = 641.1003 Temp = 295.9760
	-PotEng = -4034.6358 E_bond = 0.4638 E_angle = 4.9981
	-E_dihed = 0.9101 E_impro = 0.0000 E_vdwl = 813.8948
	-E_coul = 14568.7223 E_long = -19423.6248 Press = 722.2282
	-Volume = 10850.0614
	+ 2 1.08991 2.37986e-06
	+ 4 0.944919 0
	+ 5 0.999916 6.11161e-06
	+ 6 109.47 0.000629377
	+---------------- Step 1365000 ----- CPU = 4532.4707 (sec) ----------------
	+TotEng = -3371.2948 KinEng = 640.6440 Temp = 295.7653
	+PotEng = -4011.9389 E_bond = 0.2083 E_angle = 2.2509
	+E_dihed = 0.6433 E_impro = 0.0000 E_vdwl = 771.5768
	+E_coul = 14724.9144 E_long = -19511.5326 Press = -163.9446
	+Volume = 11037.3395
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 1.09012 1.76521e-07
	- 4 0.945106 0
	- 5 1.00011 3.84328e-06
	- 6 109.47 0.000355918
	----------------- Step 1370000 ----- CPU = 3778.3233 (sec) ----------------
	-TotEng = -3355.6824 KinEng = 658.1611 Temp = 303.8524
	-PotEng = -4013.8434 E_bond = 1.6232 E_angle = 3.9850
	-E_dihed = 1.6457 E_impro = 0.0000 E_vdwl = 778.8576
	-E_coul = 14624.3641 E_long = -19424.3191 Press = 192.6740
	-Volume = 10944.8775
	+ 2 1.09004 2.09123e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.72823e-06
	+ 6 109.47 0.000395174
	+---------------- Step 1370000 ----- CPU = 4549.3568 (sec) ----------------
	+TotEng = -3371.1083 KinEng = 637.4177 Temp = 294.2758
	+PotEng = -4008.5260 E_bond = 0.5209 E_angle = 2.5176
	+E_dihed = 1.7553 E_impro = 0.0000 E_vdwl = 787.5859
	+E_coul = 14709.7804 E_long = -19510.6861 Press = 473.6130
	+Volume = 10909.3442
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 1.09001 7.79647e-06
	- 4 0.945008 0
	- 5 1.00001 1.46968e-05
	- 6 109.47 0.00177886
	----------------- Step 1375000 ----- CPU = 3792.8474 (sec) ----------------
	-TotEng = -3265.6166 KinEng = 641.6368 Temp = 296.2236
	-PotEng = -3907.2534 E_bond = 0.0475 E_angle = 6.4441
	-E_dihed = 1.5605 E_impro = 0.0000 E_vdwl = 711.0236
	-E_coul = 14797.1848 E_long = -19423.5139 Press = -542.6995
	-Volume = 11026.8966
	+ 2 1.08993 2.94153e-06
	+ 4 0.94494 0
	+ 5 0.999938 1.03332e-05
	+ 6 109.47 0.00128791
	+---------------- Step 1375000 ----- CPU = 4566.1073 (sec) ----------------
	+TotEng = -3376.3117 KinEng = 627.3979 Temp = 289.6500
	+PotEng = -4003.7095 E_bond = 1.0980 E_angle = 2.8043
	+E_dihed = 2.1035 E_impro = 0.0000 E_vdwl = 724.4394
	+E_coul = 14777.4704 E_long = -19511.6251 Press = -573.2851
	+Volume = 10849.4711
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 1.08986 7.6656e-07
	- 4 0.944874 0
	- 5 0.999868 4.08079e-06
	- 6 109.47 0.000393897
	----------------- Step 1380000 ----- CPU = 3806.0455 (sec) ----------------
	-TotEng = -3367.9464 KinEng = 659.7076 Temp = 304.5664
	-PotEng = -4027.6540 E_bond = 0.7882 E_angle = 4.4863
	-E_dihed = 0.1529 E_impro = 0.0000 E_vdwl = 753.1271
	-E_coul = 14641.1280 E_long = -19427.3366 Press = -467.4423
	-Volume = 10915.5092
	+ 2 1.09002 1.07135e-06
	+ 4 0.945018 0
	+ 5 1.00002 8.43701e-06
	+ 6 109.47 0.000660947
	+---------------- Step 1380000 ----- CPU = 4581.5782 (sec) ----------------
	+TotEng = -3305.0042 KinEng = 664.6208 Temp = 306.8346
	+PotEng = -3969.6249 E_bond = 0.2277 E_angle = 3.5079
	+E_dihed = 1.9744 E_impro = 0.0000 E_vdwl = 798.6114
	+E_coul = 14739.7758 E_long = -19513.7221 Press = 633.0909
	+Volume = 11138.7893
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 1.08996 2.25232e-06
	- 4 0.944966 1.77636e-15
	- 5 0.999966 8.85366e-06
	- 6 109.47 0.000711445
	----------------- Step 1385000 ----- CPU = 3819.5678 (sec) ----------------
	-TotEng = -3324.7823 KinEng = 635.5075 Temp = 293.3940
	-PotEng = -3960.2898 E_bond = 1.1639 E_angle = 5.9072
	-E_dihed = 1.2246 E_impro = 0.0000 E_vdwl = 746.7375
	-E_coul = 14708.1299 E_long = -19423.4529 Press = -282.4907
	-Volume = 10862.6481
	+ 2 1.09011 1.81331e-08
	+ 4 0.945095 0
	+ 5 1.0001 3.51298e-06
	+ 6 109.47 0.000352294
	+---------------- Step 1385000 ----- CPU = 4597.6372 (sec) ----------------
	+TotEng = -3336.5212 KinEng = 655.6242 Temp = 302.6812
	+PotEng = -3992.1453 E_bond = 0.1235 E_angle = 4.9787
	+E_dihed = 0.4289 E_impro = 0.0000 E_vdwl = 722.7586
	+E_coul = 14791.9395 E_long = -19512.3745 Press = -976.7929
	+Volume = 11060.4769
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 1.09 3.133e-06
	- 4 0.944996 0
	- 5 0.999997 1.65992e-05
	- 6 109.47 0.000990953
	----------------- Step 1390000 ----- CPU = 3832.7037 (sec) ----------------
	-TotEng = -3396.0700 KinEng = 664.4754 Temp = 306.7675
	-PotEng = -4060.5454 E_bond = 0.9332 E_angle = 2.3299
	-E_dihed = 1.4936 E_impro = 0.0000 E_vdwl = 741.4870
	-E_coul = 14616.6945 E_long = -19423.4836 Press = -1541.6284
	-Volume = 11053.5579
	+ 2 1.08994 5.10765e-07
	+ 4 0.94495 0
	+ 5 0.999948 4.40646e-06
	+ 6 109.47 0.00037591
	+---------------- Step 1390000 ----- CPU = 4613.3327 (sec) ----------------
	+TotEng = -3360.9543 KinEng = 637.1477 Temp = 294.1512
	+PotEng = -3998.1020 E_bond = 1.1549 E_angle = 3.1026
	+E_dihed = 0.5695 E_impro = 0.0000 E_vdwl = 845.1154
	+E_coul = 14663.3461 E_long = -19511.3905 Press = 1001.8318
	+Volume = 11140.8267
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 1.08997 3.02429e-07
	- 4 0.944971 0
	- 5 0.99997 3.84372e-06
	- 6 109.47 0.000351045
	----------------- Step 1395000 ----- CPU = 3845.7507 (sec) ----------------
	-TotEng = -3402.0398 KinEng = 643.7971 Temp = 297.2210
	-PotEng = -4045.8368 E_bond = 1.9992 E_angle = 4.5188
	-E_dihed = 0.3071 E_impro = 0.0000 E_vdwl = 761.2810
	-E_coul = 14609.6759 E_long = -19423.6189 Press = -737.8465
	-Volume = 10979.6389
	+ 2 1.09004 1.0946e-06
	+ 4 0.945035 0
	+ 5 1.00004 5.15001e-06
	+ 6 109.47 0.000470357
	+---------------- Step 1395000 ----- CPU = 4629.4712 (sec) ----------------
	+TotEng = -3419.0157 KinEng = 617.7439 Temp = 285.1931
	+PotEng = -4036.7597 E_bond = 2.0720 E_angle = 3.3480
	+E_dihed = 0.6107 E_impro = 0.0000 E_vdwl = 805.6505
	+E_coul = 14658.9929 E_long = -19507.4339 Press = 34.8216
	+Volume = 11276.8955
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 1.09 1.63079e-06
	- 4 0.945 0
	- 5 1 6.56508e-06
	- 6 109.47 0.000516036
	----------------- Step 1400000 ----- CPU = 3858.7220 (sec) ----------------
	-TotEng = -3430.5282 KinEng = 631.0997 Temp = 291.3590
	-PotEng = -4061.6280 E_bond = 1.6765 E_angle = 2.1651
	-E_dihed = 0.6260 E_impro = 0.0000 E_vdwl = 811.2199
	-E_coul = 14547.4686 E_long = -19424.7841 Press = 540.1728
	-Volume = 11035.0306
	-SHAKE stats (type/ave/delta) on step 1405000
	- 2 1.08997 4.67805e-06
	+ 2 1.08997 2.28824e-06
	4 0.944976 0
	- 5 0.999976 1.00237e-05
	- 6 109.47 0.000986287
	----------------- Step 1405000 ----- CPU = 3872.6242 (sec) ----------------
	-TotEng = -3334.9496 KinEng = 664.3312 Temp = 306.7010
	-PotEng = -3999.2808 E_bond = 0.0131 E_angle = 3.7140
	-E_dihed = 0.6958 E_impro = 0.0000 E_vdwl = 732.5885
	-E_coul = 14686.4449 E_long = -19422.7371 Press = -866.2242
	-Volume = 11005.6058
	+ 5 0.999974 8.33078e-06
	+ 6 109.47 0.000972715
	+---------------- Step 1400000 ----- CPU = 4644.8923 (sec) ----------------
	+TotEng = -3363.0783 KinEng = 640.6159 Temp = 295.7523
	+PotEng = -4003.6942 E_bond = 0.1921 E_angle = 6.4768
	+E_dihed = 0.4797 E_impro = 0.0000 E_vdwl = 821.9320
	+E_coul = 14679.4333 E_long = -19512.2081 Press = 1241.4700
	+Volume = 10854.3208
	+SHAKE stats (type/ave/delta) on step 1405000
	+ 2 1.08997 1.04288e-06
	+ 4 0.94497 0
	+ 5 0.999969 4.28725e-06
	+ 6 109.47 0.000412047
	+---------------- Step 1405000 ----- CPU = 4661.2498 (sec) ----------------
	+TotEng = -3315.5194 KinEng = 684.1495 Temp = 315.8504
	+PotEng = -3999.6689 E_bond = 0.3572 E_angle = 4.6211
	+E_dihed = 1.3301 E_impro = 0.0000 E_vdwl = 798.0987
	+E_coul = 14707.4291 E_long = -19511.5052 Press = 859.0172
	+Volume = 10826.2554
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 1.08998 1.10497e-06
	- 4 0.944987 0
	- 5 0.999987 5.09169e-06
	- 6 109.47 0.00040772
	----------------- Step 1410000 ----- CPU = 3886.4868 (sec) ----------------
	-TotEng = -3274.0362 KinEng = 686.8360 Temp = 317.0907
	-PotEng = -3960.8723 E_bond = 1.6829 E_angle = 2.2026
	-E_dihed = 0.1536 E_impro = 0.0000 E_vdwl = 750.8741
	-E_coul = 14708.3808 E_long = -19424.1661 Press = -153.9443
	-Volume = 11285.0644
	+ 2 1.09003 2.00879e-06
	+ 4 0.945026 0
	+ 5 1.00003 4.59575e-06
	+ 6 109.47 0.000519838
	+---------------- Step 1410000 ----- CPU = 4678.3209 (sec) ----------------
	+TotEng = -3404.7531 KinEng = 642.6307 Temp = 296.6825
	+PotEng = -4047.3838 E_bond = 0.4631 E_angle = 3.1914
	+E_dihed = 0.2133 E_impro = 0.0000 E_vdwl = 794.9710
	+E_coul = 14666.2760 E_long = -19512.4986 Press = 100.5795
	+Volume = 10968.4983
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 1.09003 2.27263e-06
	- 4 0.945028 0
	- 5 1.00003 7.0632e-06
	- 6 109.47 0.000786954
	----------------- Step 1415000 ----- CPU = 3900.1208 (sec) ----------------
	-TotEng = -3351.7807 KinEng = 644.8465 Temp = 297.7055
	-PotEng = -3996.6272 E_bond = 0.4392 E_angle = 5.2641
	-E_dihed = 1.4434 E_impro = 0.0000 E_vdwl = 766.4619
	-E_coul = 14652.3965 E_long = -19422.6323 Press = 92.0818
	-Volume = 10903.6888
	+ 2 1.08999 1.64442e-06
	+ 4 0.944993 0
	+ 5 0.999993 5.80841e-06
	+ 6 109.47 0.00038092
	+---------------- Step 1415000 ----- CPU = 4695.4253 (sec) ----------------
	+TotEng = -3345.7258 KinEng = 632.4381 Temp = 291.9769
	+PotEng = -3978.1639 E_bond = 1.0650 E_angle = 2.9360
	+E_dihed = 1.5773 E_impro = 0.0000 E_vdwl = 685.8524
	+E_coul = 14841.6432 E_long = -19511.2378 Press = -1706.1382
	+Volume = 11079.7242
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 1.09003 4.91325e-07
	- 4 0.945026 0
	- 5 1.00003 4.8369e-06
	- 6 109.47 0.000445899
	----------------- Step 1420000 ----- CPU = 3913.7142 (sec) ----------------
	-TotEng = -3336.4450 KinEng = 654.6331 Temp = 302.2236
	-PotEng = -3991.0781 E_bond = 4.1331 E_angle = 5.5269
	-E_dihed = 0.9623 E_impro = 0.0000 E_vdwl = 724.4788
	-E_coul = 14694.6466 E_long = -19420.8259 Press = -1092.3694
	-Volume = 10897.8863
	+ 2 1.09001 5.50219e-07
	+ 4 0.945009 0
	+ 5 1.00001 4.98462e-06
	+ 6 109.47 0.000451165
	+---------------- Step 1420000 ----- CPU = 4712.6024 (sec) ----------------
	+TotEng = -3344.9999 KinEng = 647.7443 Temp = 299.0433
	+PotEng = -3992.7442 E_bond = 0.0642 E_angle = 4.6223
	+E_dihed = 0.2127 E_impro = 0.0000 E_vdwl = 753.9884
	+E_coul = 14758.5738 E_long = -19510.2056 Press = -289.0799
	+Volume = 11004.3737
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 1.08989 1.25652e-06
	- 4 0.944906 0
	- 5 0.999903 6.54985e-06
	- 6 109.47 0.000598204
	----------------- Step 1425000 ----- CPU = 3927.3075 (sec) ----------------
	-TotEng = -3364.5057 KinEng = 619.2002 Temp = 285.8654
	-PotEng = -3983.7059 E_bond = 2.3521 E_angle = 4.9503
	-E_dihed = 0.1349 E_impro = 0.0000 E_vdwl = 741.4878
	-E_coul = 14691.3113 E_long = -19423.9422 Press = -960.6781
	-Volume = 11192.3637
	+ 2 1.09003 1.80726e-06
	+ 4 0.945025 0
	+ 5 1.00003 6.13671e-06
	+ 6 109.47 0.000527727
	+---------------- Step 1425000 ----- CPU = 4729.7382 (sec) ----------------
	+TotEng = -3398.5093 KinEng = 620.2411 Temp = 286.3459
	+PotEng = -4018.7505 E_bond = 0.0324 E_angle = 2.8965
	+E_dihed = 0.3318 E_impro = 0.0000 E_vdwl = 770.5055
	+E_coul = 14718.5696 E_long = -19511.0862 Press = -561.3880
	+Volume = 11186.0265
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 1.09003 8.81754e-06
	- 4 0.945029 0
	- 5 1.00003 1.06846e-05
	- 6 109.47 0.00096879
	----------------- Step 1430000 ----- CPU = 3940.9008 (sec) ----------------
	-TotEng = -3338.0271 KinEng = 635.9199 Temp = 293.5843
	-PotEng = -3973.9470 E_bond = 1.5945 E_angle = 3.9281
	-E_dihed = 1.2780 E_impro = 0.0000 E_vdwl = 765.2886
	-E_coul = 14676.8864 E_long = -19422.9225 Press = 32.8959
	-Volume = 10881.0235
	+ 2 1.09003 8.6165e-07
	+ 4 0.945029 7.77156e-16
	+ 5 1.00003 5.7192e-06
	+ 6 109.47 0.000526035
	+---------------- Step 1430000 ----- CPU = 4746.8009 (sec) ----------------
	+TotEng = -3356.6903 KinEng = 669.6625 Temp = 309.1622
	+PotEng = -4026.3527 E_bond = 0.0916 E_angle = 2.4124
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 732.1952
	+E_coul = 14748.5595 E_long = -19509.8988 Press = -595.0717
	+Volume = 10785.5005
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 1.08989 2.2772e-07
	- 4 0.944903 0
	- 5 0.999897 5.22797e-06
	- 6 109.47 0.000359638
	----------------- Step 1435000 ----- CPU = 3954.7012 (sec) ----------------
	-TotEng = -3366.8199 KinEng = 652.1052 Temp = 301.0566
	-PotEng = -4018.9251 E_bond = 3.2424 E_angle = 4.5596
	-E_dihed = 0.9100 E_impro = 0.0000 E_vdwl = 780.9893
	-E_coul = 14614.4615 E_long = -19423.0879 Press = 38.6010
	-Volume = 11006.7372
	+ 2 1.09 1.42764e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.64548e-06
	+ 6 109.47 0.000503661
	+---------------- Step 1435000 ----- CPU = 4763.6879 (sec) ----------------
	+TotEng = -3345.4282 KinEng = 670.1845 Temp = 309.4032
	+PotEng = -4015.6127 E_bond = 0.0599 E_angle = 3.5726
	+E_dihed = 1.4346 E_impro = 0.0000 E_vdwl = 760.5222
	+E_coul = 14729.8810 E_long = -19511.0831 Press = -600.7473
	+Volume = 11189.1967
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 1.09005 3.37156e-06
	- 4 0.94504 0
	- 5 1.00004 1.59691e-05
	- 6 109.47 0.00143152
	----------------- Step 1440000 ----- CPU = 3968.4697 (sec) ----------------
	-TotEng = -3331.5486 KinEng = 680.9595 Temp = 314.3777
	-PotEng = -4012.5081 E_bond = 0.0551 E_angle = 4.8383
	-E_dihed = 0.1455 E_impro = 0.0000 E_vdwl = 738.3917
	-E_coul = 14669.9412 E_long = -19425.8799 Press = -462.1026
	-Volume = 10793.9068
	-SHAKE stats (type/ave/delta) on step 1445000
	- 2 1.09004 3.0174e-07
	+ 2 1.09004 3.7609e-06
	4 0.945031 0
	- 5 1.00003 4.07222e-06
	- 6 109.47 0.000362006
	----------------- Step 1445000 ----- CPU = 3981.9810 (sec) ----------------
	-TotEng = -3283.6020 KinEng = 674.8431 Temp = 311.5540
	-PotEng = -3958.4452 E_bond = 0.4430 E_angle = 7.8512
	-E_dihed = 0.6350 E_impro = 0.0000 E_vdwl = 726.4847
	-E_coul = 14729.5692 E_long = -19423.4283 Press = -35.0212
	-Volume = 10916.2677
	+ 5 1.00003 1.47746e-05
	+ 6 109.47 0.001204
	+---------------- Step 1440000 ----- CPU = 4780.8780 (sec) ----------------
	+TotEng = -3341.7076 KinEng = 656.7635 Temp = 303.2072
	+PotEng = -3998.4711 E_bond = 0.1697 E_angle = 4.2483
	+E_dihed = 0.1342 E_impro = 0.0000 E_vdwl = 771.6964
	+E_coul = 14735.6977 E_long = -19510.4174 Press = -191.5527
	+Volume = 11119.0557
	+SHAKE stats (type/ave/delta) on step 1445000
	+ 2 1.08999 1.07887e-06
	+ 4 0.944994 0
	+ 5 0.999994 5.31636e-06
	+ 6 109.47 0.000479929
	+---------------- Step 1445000 ----- CPU = 4798.0940 (sec) ----------------
	+TotEng = -3371.1122 KinEng = 665.2115 Temp = 307.1074
	+PotEng = -4036.3237 E_bond = 0.3103 E_angle = 4.5777
	+E_dihed = 0.9364 E_impro = 0.0000 E_vdwl = 762.2858
	+E_coul = 14708.5166 E_long = -19512.9506 Press = -828.3593
	+Volume = 11248.2110
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 1.08991 7.27457e-07
	- 4 0.944924 0
	- 5 0.999921 4.82477e-06
	- 6 109.47 0.000453984
	----------------- Step 1450000 ----- CPU = 3995.8176 (sec) ----------------
	-TotEng = -3337.6689 KinEng = 681.7261 Temp = 314.7316
	-PotEng = -4019.3951 E_bond = 2.4102 E_angle = 3.1426
	-E_dihed = 0.3523 E_impro = 0.0000 E_vdwl = 808.3135
	-E_coul = 14590.1407 E_long = -19423.7543 Press = 144.7467
	-Volume = 11065.2844
	+ 2 1.09 2.67007e-06
	+ 4 0.945005 0
	+ 5 1.00001 6.90451e-06
	+ 6 109.47 0.000819737
	+---------------- Step 1450000 ----- CPU = 4815.4791 (sec) ----------------
	+TotEng = -3308.0790 KinEng = 665.5100 Temp = 307.2452
	+PotEng = -3973.5891 E_bond = 0.3670 E_angle = 4.5005
	+E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 764.8526
	+E_coul = 14766.5780 E_long = -19510.2810 Press = 533.9428
	+Volume = 10839.2006
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 1.09004 1.26338e-06
	- 4 0.945037 0
	- 5 1.00004 8.97699e-06
	- 6 109.47 0.000781349
	----------------- Step 1455000 ----- CPU = 4009.5023 (sec) ----------------
	-TotEng = -3386.4641 KinEng = 646.2676 Temp = 298.3615
	-PotEng = -4032.7317 E_bond = 0.1904 E_angle = 5.9258
	-E_dihed = 0.7706 E_impro = 0.0000 E_vdwl = 756.7360
	-E_coul = 14626.7854 E_long = -19423.1398 Press = -881.4385
	-Volume = 11174.5616
	+ 2 1.09003 5.61628e-07
	+ 4 0.945028 0
	+ 5 1.00003 5.76872e-06
	+ 6 109.47 0.000836016
	+---------------- Step 1455000 ----- CPU = 4832.8040 (sec) ----------------
	+TotEng = -3297.2017 KinEng = 653.9874 Temp = 301.9255
	+PotEng = -3951.1890 E_bond = 0.6270 E_angle = 3.4857
	+E_dihed = 0.3373 E_impro = 0.0000 E_vdwl = 792.5570
	+E_coul = 14763.6925 E_long = -19511.8885 Press = 951.0951
	+Volume = 10953.7259
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 1.08992 3.70902e-06
	- 4 0.94493 0
	- 5 0.999926 1.24377e-05
	- 6 109.47 0.00126194
	----------------- Step 1460000 ----- CPU = 4023.3398 (sec) ----------------
	-TotEng = -3355.1517 KinEng = 631.1354 Temp = 291.3755
	-PotEng = -3986.2872 E_bond = 0.0352 E_angle = 7.6705
	-E_dihed = 1.6181 E_impro = 0.0000 E_vdwl = 791.7794
	-E_coul = 14637.5265 E_long = -19424.9169 Press = 205.5684
	-Volume = 11046.9512
	+ 2 1.08993 2.94603e-07
	+ 4 0.944936 0
	+ 5 0.999933 6.06437e-06
	+ 6 109.47 0.000530265
	+---------------- Step 1460000 ----- CPU = 4849.6527 (sec) ----------------
	+TotEng = -3331.7842 KinEng = 661.7823 Temp = 305.5242
	+PotEng = -3993.5664 E_bond = 0.6018 E_angle = 5.2940
	+E_dihed = 0.8517 E_impro = 0.0000 E_vdwl = 735.2476
	+E_coul = 14774.7236 E_long = -19510.2851 Press = -562.3979
	+Volume = 10970.4133
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 1.08989 9.34171e-08
	- 4 0.944907 0
	- 5 0.999902 3.84878e-06
	- 6 109.47 0.00035495
	----------------- Step 1465000 ----- CPU = 4037.0718 (sec) ----------------
	-TotEng = -3322.8221 KinEng = 653.4710 Temp = 301.6871
	-PotEng = -3976.2931 E_bond = 0.0670 E_angle = 5.8743
	-E_dihed = 0.4058 E_impro = 0.0000 E_vdwl = 777.8060
	-E_coul = 14661.6661 E_long = -19422.1122 Press = 334.2095
	-Volume = 10936.1888
	+ 2 1.09004 3.18131e-06
	+ 4 0.945036 0
	+ 5 1.00004 1.80921e-05
	+ 6 109.47 0.00120323
	+---------------- Step 1465000 ----- CPU = 4867.3160 (sec) ----------------
	+TotEng = -3298.3576 KinEng = 668.0210 Temp = 308.4044
	+PotEng = -3966.3786 E_bond = 0.4990 E_angle = 2.6659
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 707.4518
	+E_coul = 14835.8719 E_long = -19512.9033 Press = -435.1963
	+Volume = 10795.1483
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 1.08985 4.31586e-06
	- 4 0.944875 9.99201e-16
	- 5 0.999865 8.31668e-06
	- 6 109.47 0.000838559
	----------------- Step 1470000 ----- CPU = 4050.6116 (sec) ----------------
	-TotEng = -3339.4517 KinEng = 657.1444 Temp = 303.3830
	-PotEng = -3996.5961 E_bond = 0.2360 E_angle = 4.2973
	-E_dihed = 0.4966 E_impro = 0.0000 E_vdwl = 779.1076
	-E_coul = 14642.0869 E_long = -19422.8206 Press = 300.3121
	-Volume = 10836.4863
	+ 2 1.09004 2.53524e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.38356e-06
	+ 6 109.47 0.00035154
	+---------------- Step 1470000 ----- CPU = 4884.6512 (sec) ----------------
	+TotEng = -3364.9706 KinEng = 678.2042 Temp = 313.1057
	+PotEng = -4043.1749 E_bond = 0.1380 E_angle = 3.3396
	+E_dihed = 3.6290 E_impro = 0.0000 E_vdwl = 785.3865
	+E_coul = 14676.1706 E_long = -19511.8387 Press = 23.5872
	+Volume = 10886.5849
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 1.09006 1.0166e-07
	- 4 0.945049 9.99201e-16
	- 5 1.00005 4.4393e-06
	- 6 109.47 0.000341588
	----------------- Step 1475000 ----- CPU = 4064.6330 (sec) ----------------
	-TotEng = -3366.3516 KinEng = 633.4220 Temp = 292.4311
	-PotEng = -3999.7735 E_bond = 1.4688 E_angle = 4.3279
	-E_dihed = 0.9692 E_impro = 0.0000 E_vdwl = 802.2008
	-E_coul = 14615.7397 E_long = -19424.4799 Press = 474.0323
	-Volume = 11106.2853
	+ 2 1.08999 1.77067e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.82264e-06
	+ 6 109.47 0.000814072
	+---------------- Step 1475000 ----- CPU = 4902.0756 (sec) ----------------
	+TotEng = -3330.0737 KinEng = 661.5195 Temp = 305.4029
	+PotEng = -3991.5932 E_bond = 1.3434 E_angle = 4.5130
	+E_dihed = 1.0185 E_impro = 0.0000 E_vdwl = 776.5688
	+E_coul = 14735.4676 E_long = -19510.5045 Press = 354.3796
	+Volume = 11018.4910
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 1.08989 2.34127e-07
	- 4 0.944908 0
	- 5 0.999904 4.16288e-06
	- 6 109.47 0.000370908
	----------------- Step 1480000 ----- CPU = 4078.2775 (sec) ----------------
	-TotEng = -3399.8879 KinEng = 645.3006 Temp = 297.9151
	-PotEng = -4045.1885 E_bond = 0.3864 E_angle = 7.3025
	-E_dihed = 0.2904 E_impro = 0.0000 E_vdwl = 768.2813
	-E_coul = 14601.4778 E_long = -19422.9269 Press = -292.4003
	-Volume = 10907.7664
	+ 2 1.09002 2.23011e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.10681e-05
	+ 6 109.47 0.00106556
	+---------------- Step 1480000 ----- CPU = 4919.1346 (sec) ----------------
	+TotEng = -3387.1743 KinEng = 644.1622 Temp = 297.3896
	+PotEng = -4031.3365 E_bond = 0.5999 E_angle = 4.7436
	+E_dihed = 0.1400 E_impro = 0.0000 E_vdwl = 766.0203
	+E_coul = 14706.2320 E_long = -19509.0722 Press = -100.0568
	+Volume = 10844.5646
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 1.09014 1.41997e-06
	- 4 0.945123 0
	- 5 1.00013 8.84215e-06
	- 6 109.47 0.00061118
	----------------- Step 1485000 ----- CPU = 4092.0617 (sec) ----------------
	-TotEng = -3345.9457 KinEng = 675.7748 Temp = 311.9841
	-PotEng = -4021.7205 E_bond = 0.1441 E_angle = 5.6288
	-E_dihed = 0.2913 E_impro = 0.0000 E_vdwl = 758.2072
	-E_coul = 14637.1687 E_long = -19423.1606 Press = -529.4823
	-Volume = 11035.9372
	+ 2 1.09004 3.32366e-06
	+ 4 0.945036 0
	+ 5 1.00004 8.15329e-06
	+ 6 109.47 0.000672061
	+---------------- Step 1485000 ----- CPU = 4936.2411 (sec) ----------------
	+TotEng = -3347.3696 KinEng = 652.9891 Temp = 301.4647
	+PotEng = -4000.3587 E_bond = 0.5612 E_angle = 3.6763
	+E_dihed = 0.7914 E_impro = 0.0000 E_vdwl = 800.8070
	+E_coul = 14705.1478 E_long = -19511.3424 Press = 711.9240
	+Volume = 10890.2181
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 1.09003 2.52678e-07
	- 4 0.945027 0
	- 5 1.00003 3.96428e-06
	- 6 109.47 0.000343502
	----------------- Step 1490000 ----- CPU = 4105.5189 (sec) ----------------
	-TotEng = -3306.2595 KinEng = 652.8575 Temp = 301.4039
	-PotEng = -3959.1169 E_bond = 2.8692 E_angle = 3.4887
	-E_dihed = 1.0385 E_impro = 0.0000 E_vdwl = 716.5481
	-E_coul = 14737.6558 E_long = -19420.7173 Press = -1113.8010
	-Volume = 11124.8410
	+ 2 1.09008 1.10374e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.40975e-06
	+ 6 109.47 0.000710973
	+---------------- Step 1490000 ----- CPU = 4953.6271 (sec) ----------------
	+TotEng = -3330.0096 KinEng = 673.4195 Temp = 310.8967
	+PotEng = -4003.4291 E_bond = 0.7807 E_angle = 5.7890
	+E_dihed = 1.2407 E_impro = 0.0000 E_vdwl = 717.7929
	+E_coul = 14782.8979 E_long = -19511.9303 Press = -1124.5857
	+Volume = 11019.9101
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 1.08988 7.46459e-06
	- 4 0.944903 0
	- 5 0.999892 1.40627e-05
	- 6 109.47 0.00124331
	----------------- Step 1495000 ----- CPU = 4119.1971 (sec) ----------------
	-TotEng = -3331.8476 KinEng = 651.9322 Temp = 300.9767
	-PotEng = -3983.7798 E_bond = 0.4453 E_angle = 3.4079
	-E_dihed = 0.5575 E_impro = 0.0000 E_vdwl = 761.1201
	-E_coul = 14669.6643 E_long = -19418.9750 Press = -80.4728
	-Volume = 10961.2169
	+ 2 1.09 1.27613e-06
	+ 4 0.945004 0
	+ 5 1 8.03862e-06
	+ 6 109.47 0.000478975
	+---------------- Step 1495000 ----- CPU = 4971.0772 (sec) ----------------
	+TotEng = -3340.4628 KinEng = 689.0498 Temp = 318.1127
	+PotEng = -4029.5126 E_bond = 1.4426 E_angle = 1.7661
	+E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 807.7765
	+E_coul = 14669.8743 E_long = -19510.8641 Press = 705.7548
	+Volume = 10785.2964
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 1.09012 3.03934e-07
	- 4 0.945104 1.66533e-15
	- 5 1.00011 4.22787e-06
	- 6 109.47 0.000357566
	----------------- Step 1500000 ----- CPU = 4133.2073 (sec) ----------------
	-TotEng = -3326.4627 KinEng = 630.9800 Temp = 291.3037
	-PotEng = -3957.4428 E_bond = 0.2921 E_angle = 5.3062
	-E_dihed = 0.3818 E_impro = 0.0000 E_vdwl = 731.7236
	-E_coul = 14730.1360 E_long = -19425.2826 Press = -254.2297
	-Volume = 10788.1875
	+ 2 1.09 2.6619e-07
	+ 4 0.945004 0
	+ 5 1 6.70489e-06
	+ 6 109.47 0.000606729
	+---------------- Step 1500000 ----- CPU = 4988.0746 (sec) ----------------
	+TotEng = -3357.5716 KinEng = 658.0766 Temp = 303.8134
	+PotEng = -4015.6482 E_bond = 0.0480 E_angle = 4.5279
	+E_dihed = 1.3284 E_impro = 0.0000 E_vdwl = 705.8331
	+E_coul = 14784.2653 E_long = -19511.6509 Press = -1481.5557
	+Volume = 11123.9014
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 1.09003 2.93033e-06
	- 4 0.945022 0
	- 5 1.00002 1.8263e-05
	- 6 109.47 0.00151647
	----------------- Step 1505000 ----- CPU = 4146.1338 (sec) ----------------
	-TotEng = -3329.3232 KinEng = 684.9327 Temp = 316.2120
	-PotEng = -4014.2559 E_bond = 0.2128 E_angle = 3.8322
	-E_dihed = 1.2757 E_impro = 0.0000 E_vdwl = 727.0964
	-E_coul = 14678.0128 E_long = -19424.6858 Press = -331.0808
	-Volume = 10695.1301
	+ 2 1.08993 4.56309e-07
	+ 4 0.944938 0
	+ 5 0.999935 3.86808e-06
	+ 6 109.47 0.000390133
	+---------------- Step 1505000 ----- CPU = 5004.1950 (sec) ----------------
	+TotEng = -3326.6485 KinEng = 624.5387 Temp = 288.3300
	+PotEng = -3951.1873 E_bond = 0.1192 E_angle = 5.8887
	+E_dihed = 1.4379 E_impro = 0.0000 E_vdwl = 762.2533
	+E_coul = 14791.0006 E_long = -19511.8869 Press = 138.7611
	+Volume = 10956.6247
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 1.09011 6.39669e-07
	- 4 0.945099 0
	- 5 1.00011 5.55767e-06
	- 6 109.47 0.00052773
	----------------- Step 1510000 ----- CPU = 4159.5381 (sec) ----------------
	-TotEng = -3335.4428 KinEng = 617.0166 Temp = 284.8573
	-PotEng = -3952.4594 E_bond = 0.0484 E_angle = 4.2243
	-E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 726.2381
	-E_coul = 14740.4158 E_long = -19423.6188 Press = -669.3301
	-Volume = 10987.4248
	+ 2 1.09003 3.89446e-07
	+ 4 0.945024 0
	+ 5 1.00003 5.38752e-06
	+ 6 109.47 0.000575378
	+---------------- Step 1510000 ----- CPU = 5020.3084 (sec) ----------------
	+TotEng = -3356.5624 KinEng = 649.6104 Temp = 299.9048
	+PotEng = -4006.1728 E_bond = 0.4267 E_angle = 3.2960
	+E_dihed = 0.1167 E_impro = 0.0000 E_vdwl = 784.7261
	+E_coul = 14717.7689 E_long = -19512.5072 Press = 383.1598
	+Volume = 10920.8748
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 1.0899 3.03028e-06
	- 4 0.944917 0
	- 5 0.999913 8.44469e-06
	- 6 109.47 0.000752579
	----------------- Step 1515000 ----- CPU = 4172.4648 (sec) ----------------
	-TotEng = -3320.5339 KinEng = 638.1938 Temp = 294.6341
	-PotEng = -3958.7277 E_bond = 1.0628 E_angle = 3.2433
	-E_dihed = 0.1510 E_impro = 0.0000 E_vdwl = 733.3177
	-E_coul = 14728.3291 E_long = -19424.8316 Press = -490.9813
	-Volume = 11092.4672
	+ 2 1.08986 5.79269e-07
	+ 4 0.944878 0
	+ 5 0.999872 4.34952e-06
	+ 6 109.47 0.000371935
	+---------------- Step 1515000 ----- CPU = 5036.3683 (sec) ----------------
	+TotEng = -3311.4013 KinEng = 672.9869 Temp = 310.6970
	+PotEng = -3984.3882 E_bond = 0.8598 E_angle = 5.3212
	+E_dihed = 1.3753 E_impro = 0.0000 E_vdwl = 771.2639
	+E_coul = 14750.1950 E_long = -19513.4033 Press = 354.2624
	+Volume = 10826.0797
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 1.09016 1.7668e-06
	- 4 0.945133 0
	- 5 1.00014 1.45553e-05
	- 6 109.47 0.00136793
	----------------- Step 1520000 ----- CPU = 4185.4906 (sec) ----------------
	-TotEng = -3378.9114 KinEng = 639.4205 Temp = 295.2004
	-PotEng = -4018.3319 E_bond = 0.2778 E_angle = 4.2309
	-E_dihed = 0.4538 E_impro = 0.0000 E_vdwl = 722.4247
	-E_coul = 14680.9436 E_long = -19426.6625 Press = -968.3728
	-Volume = 10780.2407
	+ 2 1.08996 6.15353e-07
	+ 4 0.944965 0
	+ 5 0.999964 5.63646e-06
	+ 6 109.47 0.000490335
	+---------------- Step 1520000 ----- CPU = 5052.5286 (sec) ----------------
	+TotEng = -3362.1391 KinEng = 659.1127 Temp = 304.2917
	+PotEng = -4021.2518 E_bond = 0.1670 E_angle = 4.4238
	+E_dihed = 1.4245 E_impro = 0.0000 E_vdwl = 812.7367
	+E_coul = 14670.8368 E_long = -19510.8406 Press = 1038.5509
	+Volume = 10805.5770
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 1.09017 2.08952e-07
	- 4 0.945146 0
	- 5 1.00016 5.65889e-06
	- 6 109.47 0.000467376
	----------------- Step 1525000 ----- CPU = 4198.3684 (sec) ----------------
	-TotEng = -3394.9320 KinEng = 647.0357 Temp = 298.7161
	-PotEng = -4041.9677 E_bond = 0.9259 E_angle = 4.2362
	-E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 745.2512
	-E_coul = 14633.1228 E_long = -19426.3448 Press = -1081.6630
	-Volume = 11014.2699
	+ 2 1.08999 1.77472e-06
	+ 4 0.944992 0
	+ 5 0.999991 5.68833e-06
	+ 6 109.47 0.000519422
	+---------------- Step 1525000 ----- CPU = 5068.1042 (sec) ----------------
	+TotEng = -3352.3694 KinEng = 649.5328 Temp = 299.8690
	+PotEng = -4001.9022 E_bond = 0.3882 E_angle = 7.2478
	+E_dihed = 0.9159 E_impro = 0.0000 E_vdwl = 747.2542
	+E_coul = 14752.7180 E_long = -19510.4263 Press = -258.7759
	+Volume = 10896.2845
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 1.09008 5.5258e-07
	- 4 0.945066 0
	- 5 1.00007 5.17836e-06
	- 6 109.47 0.000424561
	----------------- Step 1530000 ----- CPU = 4212.3645 (sec) ----------------
	-TotEng = -3338.8609 KinEng = 633.9562 Temp = 292.6778
	-PotEng = -3972.8171 E_bond = 0.0137 E_angle = 4.2437
	-E_dihed = 0.0778 E_impro = 0.0000 E_vdwl = 791.8415
	-E_coul = 14653.4372 E_long = -19422.4311 Press = 833.5530
	-Volume = 10955.2223
	+ 2 1.08999 2.44445e-06
	+ 4 0.944992 0
	+ 5 0.999993 4.08206e-06
	+ 6 109.47 0.000514576
	+---------------- Step 1530000 ----- CPU = 5084.9562 (sec) ----------------
	+TotEng = -3359.0809 KinEng = 631.7198 Temp = 291.6453
	+PotEng = -3990.8007 E_bond = 0.3683 E_angle = 4.5633
	+E_dihed = 1.1730 E_impro = 0.0000 E_vdwl = 744.4486
	+E_coul = 14769.6772 E_long = -19511.0311 Press = -499.9561
	+Volume = 11140.8415
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 1.09005 5.31211e-07
	- 4 0.945047 0
	- 5 1.00005 5.66601e-06
	- 6 109.47 0.000529371
	----------------- Step 1535000 ----- CPU = 4225.9992 (sec) ----------------
	-TotEng = -3377.8168 KinEng = 656.1547 Temp = 302.9261
	-PotEng = -4033.9715 E_bond = 0.3479 E_angle = 1.9234
	-E_dihed = 1.3203 E_impro = 0.0000 E_vdwl = 730.1247
	-E_coul = 14656.6409 E_long = -19424.3286 Press = -1064.0691
	-Volume = 10968.3715
	+ 2 1.08999 4.12738e-07
	+ 4 0.944994 0
	+ 5 0.999995 3.84578e-06
	+ 6 109.47 0.00036088
	+---------------- Step 1535000 ----- CPU = 5101.9893 (sec) ----------------
	+TotEng = -3347.3954 KinEng = 636.7839 Temp = 293.9832
	+PotEng = -3984.1793 E_bond = 2.2573 E_angle = 2.3546
	+E_dihed = 2.2874 E_impro = 0.0000 E_vdwl = 789.3181
	+E_coul = 14731.6054 E_long = -19512.0021 Press = 215.8477
	+Volume = 10959.7521
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 1.09003 3.00438e-06
	- 4 0.945027 0
	- 5 1.00003 1.0715e-05
	- 6 109.47 0.00057993
	----------------- Step 1540000 ----- CPU = 4240.0729 (sec) ----------------
	-TotEng = -3319.7068 KinEng = 662.0207 Temp = 305.6343
	-PotEng = -3981.7275 E_bond = 0.2921 E_angle = 1.3490
	-E_dihed = 0.0677 E_impro = 0.0000 E_vdwl = 784.7702
	-E_coul = 14656.8547 E_long = -19425.0611 Press = 515.9745
	-Volume = 10975.4845
	+ 2 1.09005 2.12023e-06
	+ 4 0.945044 0
	+ 5 1.00005 8.88747e-06
	+ 6 109.47 0.000822795
	+---------------- Step 1540000 ----- CPU = 5118.5530 (sec) ----------------
	+TotEng = -3321.0530 KinEng = 668.9883 Temp = 308.8510
	+PotEng = -3990.0412 E_bond = 0.5671 E_angle = 2.9386
	+E_dihed = 0.1711 E_impro = 0.0000 E_vdwl = 776.9020
	+E_coul = 14740.9206 E_long = -19511.5406 Press = 159.0924
	+Volume = 11096.1847
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 1.0899 8.7428e-07
	- 4 0.944911 0
	- 5 0.999907 5.04828e-06
	- 6 109.47 0.000463629
	----------------- Step 1545000 ----- CPU = 4253.7726 (sec) ----------------
	-TotEng = -3307.1965 KinEng = 667.1791 Temp = 308.0157
	-PotEng = -3974.3756 E_bond = 0.5090 E_angle = 2.0742
	-E_dihed = 0.2963 E_impro = 0.0000 E_vdwl = 745.2632
	-E_coul = 14703.2640 E_long = -19425.7824 Press = -219.4110
	-Volume = 10931.3061
	+ 2 1.08988 1.89029e-06
	+ 4 0.944895 0
	+ 5 0.99989 6.67236e-06
	+ 6 109.47 0.000724623
	+---------------- Step 1545000 ----- CPU = 5135.5796 (sec) ----------------
	+TotEng = -3349.7184 KinEng = 653.9314 Temp = 301.8997
	+PotEng = -4003.6498 E_bond = 0.0282 E_angle = 2.3169
	+E_dihed = 0.1166 E_impro = 0.0000 E_vdwl = 815.2879
	+E_coul = 14690.3978 E_long = -19511.7973 Press = 920.7949
	+Volume = 10992.8621
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 1.08999 1.42825e-06
	- 4 0.944991 0
	- 5 0.99999 1.14489e-05
	- 6 109.47 0.00123503
	----------------- Step 1550000 ----- CPU = 4267.2872 (sec) ----------------
	-TotEng = -3369.6640 KinEng = 646.3768 Temp = 298.4119
	-PotEng = -4016.0407 E_bond = 0.1481 E_angle = 1.7028
	-E_dihed = 0.3614 E_impro = 0.0000 E_vdwl = 770.9652
	-E_coul = 14636.1258 E_long = -19425.3440 Press = -277.6272
	-Volume = 11089.4652
	+ 2 1.08996 2.27753e-06
	+ 4 0.944972 7.77156e-16
	+ 5 0.999966 9.54065e-06
	+ 6 109.47 0.000783414
	+---------------- Step 1550000 ----- CPU = 5152.9222 (sec) ----------------
	+TotEng = -3329.6839 KinEng = 655.3843 Temp = 302.5704
	+PotEng = -3985.0682 E_bond = 0.2091 E_angle = 2.8091
	+E_dihed = 0.0740 E_impro = 0.0000 E_vdwl = 762.6817
	+E_coul = 14759.9800 E_long = -19510.8221 Press = -200.4377
	+Volume = 11100.1570
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 1.0899 2.55028e-06
	- 4 0.944909 9.99201e-16
	- 5 0.999906 7.84756e-06
	- 6 109.47 0.000859677
	----------------- Step 1555000 ----- CPU = 4281.1054 (sec) ----------------
	-TotEng = -3380.4045 KinEng = 618.3968 Temp = 285.4945
	-PotEng = -3998.8013 E_bond = 0.7816 E_angle = 2.1901
	-E_dihed = 0.2816 E_impro = 0.0000 E_vdwl = 739.5357
	-E_coul = 14682.5098 E_long = -19424.1002 Press = -710.2191
	-Volume = 11027.6340
	+ 2 1.0901 6.56419e-07
	+ 4 0.945082 0
	+ 5 1.00009 5.8052e-06
	+ 6 109.47 0.000489048
	+---------------- Step 1555000 ----- CPU = 5170.5735 (sec) ----------------
	+TotEng = -3314.6086 KinEng = 645.2326 Temp = 297.8837
	+PotEng = -3959.8412 E_bond = 0.0367 E_angle = 2.5868
	+E_dihed = 0.7841 E_impro = 0.0000 E_vdwl = 812.2033
	+E_coul = 14732.6057 E_long = -19508.0578 Press = 548.9424
	+Volume = 11241.3404
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 1.09002 1.00097e-06
	- 4 0.945016 0
	- 5 1.00002 9.32321e-06
	- 6 109.47 0.000905792
	----------------- Step 1560000 ----- CPU = 4294.8615 (sec) ----------------
	-TotEng = -3352.3314 KinEng = 657.6081 Temp = 303.5971
	-PotEng = -4009.9394 E_bond = 0.1658 E_angle = 4.4438
	-E_dihed = 0.1122 E_impro = 0.0000 E_vdwl = 799.7240
	-E_coul = 14608.8516 E_long = -19423.2369 Press = 478.9348
	-Volume = 10900.6092
	+ 2 1.0901 3.96821e-06
	+ 4 0.945086 0
	+ 5 1.00009 1.03107e-05
	+ 6 109.47 0.000651399
	+---------------- Step 1560000 ----- CPU = 5188.0340 (sec) ----------------
	+TotEng = -3367.9175 KinEng = 636.2696 Temp = 293.7458
	+PotEng = -4004.1870 E_bond = 0.1138 E_angle = 4.4702
	+E_dihed = 1.2103 E_impro = 0.0000 E_vdwl = 714.4289
	+E_coul = 14787.2105 E_long = -19511.6206 Press = -1240.1552
	+Volume = 11001.1893
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 1.09004 2.45777e-07
	- 4 0.945034 0
	- 5 1.00004 3.93927e-06
	- 6 109.47 0.000368231
	----------------- Step 1565000 ----- CPU = 4308.7346 (sec) ----------------
	-TotEng = -3313.2870 KinEng = 645.2287 Temp = 297.8819
	-PotEng = -3958.5157 E_bond = 0.1778 E_angle = 4.2861
	-E_dihed = 0.7277 E_impro = 0.0000 E_vdwl = 811.6997
	-E_coul = 14644.4696 E_long = -19419.8767 Press = 787.4635
	-Volume = 11130.5494
	+ 2 1.09006 7.0968e-07
	+ 4 0.945055 0
	+ 5 1.00006 6.13396e-06
	+ 6 109.47 0.000498819
	+---------------- Step 1565000 ----- CPU = 5205.0310 (sec) ----------------
	+TotEng = -3394.4147 KinEng = 648.1403 Temp = 299.2261
	+PotEng = -4042.5550 E_bond = 0.3180 E_angle = 2.4041
	+E_dihed = 1.0388 E_impro = 0.0000 E_vdwl = 811.7877
	+E_coul = 14651.4709 E_long = -19509.5745 Press = 835.1614
	+Volume = 10763.1207
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 1.08983 3.12555e-06
	- 4 0.944849 0
	- 5 0.999842 1.11823e-05
	- 6 109.47 0.000778462
	----------------- Step 1570000 ----- CPU = 4322.3649 (sec) ----------------
	-TotEng = -3384.4660 KinEng = 652.6503 Temp = 301.3083
	-PotEng = -4037.1163 E_bond = 0.0035 E_angle = 1.8158
	-E_dihed = 0.2797 E_impro = 0.0000 E_vdwl = 847.3633
	-E_coul = 14538.0914 E_long = -19424.6701 Press = 1312.8819
	-Volume = 10863.1929
	+ 2 1.08984 1.11103e-06
	+ 4 0.944863 0
	+ 5 0.999856 7.34246e-06
	+ 6 109.47 0.000685819
	+---------------- Step 1570000 ----- CPU = 5222.0938 (sec) ----------------
	+TotEng = -3274.2840 KinEng = 701.9707 Temp = 324.0779
	+PotEng = -3976.2547 E_bond = 0.3692 E_angle = 6.2032
	+E_dihed = 0.7305 E_impro = 0.0000 E_vdwl = 763.4079
	+E_coul = 14764.7971 E_long = -19511.7627 Press = 235.8734
	+Volume = 10924.3217
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 1.09015 6.66596e-07
	- 4 0.94513 0
	- 5 1.00014 8.55644e-06
	- 6 109.47 0.000849656
	----------------- Step 1575000 ----- CPU = 4336.3219 (sec) ----------------
	-TotEng = -3356.0855 KinEng = 627.5951 Temp = 289.7410
	-PotEng = -3983.6806 E_bond = 0.0777 E_angle = 2.5966
	-E_dihed = 0.0308 E_impro = 0.0000 E_vdwl = 783.5185
	-E_coul = 14654.7789 E_long = -19424.6831 Press = 570.5863
	-Volume = 10889.3899
	+ 2 1.08994 6.37307e-06
	+ 4 0.94495 0
	+ 5 0.999948 1.52975e-05
	+ 6 109.47 0.00142953
	+---------------- Step 1575000 ----- CPU = 5239.5471 (sec) ----------------
	+TotEng = -3359.6749 KinEng = 633.2036 Temp = 292.3303
	+PotEng = -3992.8785 E_bond = 0.2324 E_angle = 3.5638
	+E_dihed = 0.0389 E_impro = 0.0000 E_vdwl = 728.4018
	+E_coul = 14786.1559 E_long = -19511.2713 Press = -1080.7124
	+Volume = 11154.6396
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 1.09 7.26167e-07
	- 4 0.944996 0
	- 5 0.999996 5.86997e-06
	- 6 109.47 0.000530981
	----------------- Step 1580000 ----- CPU = 4350.2363 (sec) ----------------
	-TotEng = -3329.8507 KinEng = 614.3465 Temp = 283.6246
	-PotEng = -3944.1972 E_bond = 0.5974 E_angle = 1.3459
	-E_dihed = 1.6378 E_impro = 0.0000 E_vdwl = 742.6985
	-E_coul = 14733.9143 E_long = -19424.3910 Press = -116.6977
	-Volume = 11067.8468
	+ 2 1.08998 3.49438e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.75616e-06
	+ 6 109.47 0.00041482
	+---------------- Step 1580000 ----- CPU = 5256.6838 (sec) ----------------
	+TotEng = -3311.2834 KinEng = 678.8945 Temp = 313.4244
	+PotEng = -3990.1779 E_bond = 1.0571 E_angle = 3.8654
	+E_dihed = 0.2461 E_impro = 0.0000 E_vdwl = 799.6578
	+E_coul = 14714.6395 E_long = -19509.6438 Press = 673.8405
	+Volume = 11073.8422
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 1.08996 1.38992e-06
	- 4 0.944966 0
	- 5 0.999966 8.75545e-06
	- 6 109.47 0.000653884
	----------------- Step 1585000 ----- CPU = 4364.1410 (sec) ----------------
	-TotEng = -3285.1891 KinEng = 661.3145 Temp = 305.3082
	-PotEng = -3946.5036 E_bond = 0.0241 E_angle = 1.8353
	-E_dihed = 0.2177 E_impro = 0.0000 E_vdwl = 689.9949
	-E_coul = 14785.1219 E_long = -19423.6976 Press = -897.2097
	-Volume = 10918.9966
	+ 2 1.09006 1.81753e-06
	+ 4 0.945049 0
	+ 5 1.00005 1.1571e-05
	+ 6 109.47 0.000897374
	+---------------- Step 1585000 ----- CPU = 5273.5998 (sec) ----------------
	+TotEng = -3288.1563 KinEng = 673.2831 Temp = 310.8337
	+PotEng = -3961.4394 E_bond = 0.4066 E_angle = 5.4528
	+E_dihed = 0.4085 E_impro = 0.0000 E_vdwl = 720.8861
	+E_coul = 14820.3724 E_long = -19508.9658 Press = -927.4179
	+Volume = 11071.9948
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 1.08997 1.07447e-06
	- 4 0.944971 0
	- 5 0.99997 5.86121e-06
	- 6 109.47 0.000656354
	----------------- Step 1590000 ----- CPU = 4377.8975 (sec) ----------------
	-TotEng = -3306.6975 KinEng = 668.7543 Temp = 308.7429
	-PotEng = -3975.4518 E_bond = 0.1021 E_angle = 1.9287
	-E_dihed = 0.5499 E_impro = 0.0000 E_vdwl = 741.4548
	-E_coul = 14704.2840 E_long = -19423.7712 Press = 54.2582
	-Volume = 10880.2801
	+ 2 1.09006 6.25667e-08
	+ 4 0.945053 0
	+ 5 1.00006 3.71206e-06
	+ 6 109.47 0.000338569
	+---------------- Step 1590000 ----- CPU = 5290.2741 (sec) ----------------
	+TotEng = -3268.5159 KinEng = 669.1437 Temp = 308.9227
	+PotEng = -3937.6596 E_bond = 2.2356 E_angle = 3.2959
	+E_dihed = 1.6050 E_impro = 0.0000 E_vdwl = 728.6985
	+E_coul = 14837.4876 E_long = -19510.9822 Press = -483.8740
	+Volume = 10988.3789
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 1.09004 1.39714e-06
	- 4 0.945031 0
	- 5 1.00003 1.06074e-05
	- 6 109.47 0.000793498
	----------------- Step 1595000 ----- CPU = 4391.5249 (sec) ----------------
	-TotEng = -3322.1229 KinEng = 650.5905 Temp = 300.3573
	-PotEng = -3972.7135 E_bond = 0.3812 E_angle = 2.0860
	-E_dihed = 1.0667 E_impro = 0.0000 E_vdwl = 731.7302
	-E_coul = 14715.8447 E_long = -19423.8223 Press = -308.6345
	-Volume = 10881.3348
	+ 2 1.09005 2.90893e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.08055e-05
	+ 6 109.47 0.000970603
	+---------------- Step 1595000 ----- CPU = 5307.3021 (sec) ----------------
	+TotEng = -3415.5456 KinEng = 630.2480 Temp = 290.9658
	+PotEng = -4045.7935 E_bond = 0.1341 E_angle = 2.8348
	+E_dihed = 0.3901 E_impro = 0.0000 E_vdwl = 718.6158
	+E_coul = 14746.6582 E_long = -19514.4264 Press = -1474.4312
	+Volume = 11005.0703
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 1.08998 1.85452e-07
	- 4 0.944981 0
	- 5 0.999981 6.18531e-06
	- 6 109.47 0.000493271
	----------------- Step 1600000 ----- CPU = 4405.0214 (sec) ----------------
	-TotEng = -3405.7088 KinEng = 630.6617 Temp = 291.1568
	-PotEng = -4036.3705 E_bond = 0.9369 E_angle = 3.2365
	-E_dihed = 0.4776 E_impro = 0.0000 E_vdwl = 789.0689
	-E_coul = 14592.6483 E_long = -19422.7386 Press = 220.6900
	-Volume = 10870.8910
	+ 2 1.08986 1.3146e-06
	+ 4 0.944879 0
	+ 5 0.999874 1.04078e-05
	+ 6 109.47 0.000854068
	+---------------- Step 1600000 ----- CPU = 5323.8757 (sec) ----------------
	+TotEng = -3318.0703 KinEng = 642.1582 Temp = 296.4644
	+PotEng = -3960.2286 E_bond = 1.0943 E_angle = 3.9434
	+E_dihed = 0.2616 E_impro = 0.0000 E_vdwl = 789.7179
	+E_coul = 14754.9881 E_long = -19510.2338 Press = 108.0960
	+Volume = 11277.8324
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 1.09003 7.27262e-07
	- 4 0.945022 1.22125e-15
	- 5 1.00003 9.45589e-06
	- 6 109.47 0.000587259
	----------------- Step 1605000 ----- CPU = 4418.3684 (sec) ----------------
	-TotEng = -3301.2073 KinEng = 667.5865 Temp = 308.2038
	-PotEng = -3968.7938 E_bond = 0.0154 E_angle = 2.9520
	-E_dihed = 0.2746 E_impro = 0.0000 E_vdwl = 798.2245
	-E_coul = 14654.9611 E_long = -19425.2214 Press = 942.7813
	-Volume = 10984.5573
	+ 2 1.08995 7.13141e-07
	+ 4 0.944961 0
	+ 5 0.999958 4.44848e-06
	+ 6 109.47 0.000416084
	+---------------- Step 1605000 ----- CPU = 5340.6574 (sec) ----------------
	+TotEng = -3354.4063 KinEng = 645.9999 Temp = 298.2380
	+PotEng = -4000.4062 E_bond = 0.0353 E_angle = 4.9333
	+E_dihed = 1.1554 E_impro = 0.0000 E_vdwl = 805.6135
	+E_coul = 14699.3875 E_long = -19511.5311 Press = 677.9926
	+Volume = 10990.9982
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 1.08999 1.28418e-06
	- 4 0.944991 1.66533e-15
	- 5 0.999991 5.97581e-06
	- 6 109.47 0.000524656
	----------------- Step 1610000 ----- CPU = 4432.5807 (sec) ----------------
	-TotEng = -3321.8926 KinEng = 648.5302 Temp = 299.4061
	-PotEng = -3970.4228 E_bond = 0.2486 E_angle = 2.7530
	-E_dihed = 1.8280 E_impro = 0.0000 E_vdwl = 761.1947
	-E_coul = 14687.3686 E_long = -19423.8157 Press = -183.5226
	-Volume = 11089.3125
	+ 2 1.09002 3.15144e-06
	+ 4 0.945022 0
	+ 5 1.00002 1.40003e-05
	+ 6 109.47 0.00128645
	+---------------- Step 1610000 ----- CPU = 5357.8596 (sec) ----------------
	+TotEng = -3366.1967 KinEng = 626.7723 Temp = 289.3611
	+PotEng = -3992.9690 E_bond = 0.0239 E_angle = 4.1724
	+E_dihed = 0.7622 E_impro = 0.0000 E_vdwl = 786.1754
	+E_coul = 14725.9486 E_long = -19510.0515 Press = 329.3927
	+Volume = 10919.0335
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 1.09009 6.86622e-07
	- 4 0.945079 0
	- 5 1.00008 5.13398e-06
	- 6 109.47 0.000668335
	----------------- Step 1615000 ----- CPU = 4446.8213 (sec) ----------------
	-TotEng = -3388.4859 KinEng = 629.1330 Temp = 290.4510
	-PotEng = -4017.6189 E_bond = 0.2380 E_angle = 3.2585
	-E_dihed = 0.8319 E_impro = 0.0000 E_vdwl = 795.5690
	-E_coul = 14608.3787 E_long = -19425.8950 Press = 483.9829
	-Volume = 10919.1068
	+ 2 1.08994 3.28874e-06
	+ 4 0.94495 0
	+ 5 0.999947 9.23108e-06
	+ 6 109.47 0.00077618
	+---------------- Step 1615000 ----- CPU = 5374.4910 (sec) ----------------
	+TotEng = -3366.5581 KinEng = 649.5779 Temp = 299.8898
	+PotEng = -4016.1360 E_bond = 1.4314 E_angle = 3.0221
	+E_dihed = 0.5648 E_impro = 0.0000 E_vdwl = 795.0188
	+E_coul = 14694.9165 E_long = -19511.0895 Press = 158.7157
	+Volume = 10969.5819
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 1.08997 1.72836e-06
	- 4 0.944979 0
	- 5 0.999978 6.79082e-06
	- 6 109.47 0.000531498
	----------------- Step 1620000 ----- CPU = 4461.2478 (sec) ----------------
	-TotEng = -3342.5248 KinEng = 662.6950 Temp = 305.9456
	-PotEng = -4005.2198 E_bond = 0.0661 E_angle = 3.4886
	-E_dihed = 0.6447 E_impro = 0.0000 E_vdwl = 746.9009
	-E_coul = 14666.8353 E_long = -19423.1553 Press = -176.3257
	-Volume = 10850.5618
	+ 2 1.09005 8.77982e-07
	+ 4 0.94504 0
	+ 5 1.00004 4.23366e-06
	+ 6 109.47 0.000414789
	+---------------- Step 1620000 ----- CPU = 5391.4870 (sec) ----------------
	+TotEng = -3372.7346 KinEng = 660.2807 Temp = 304.8310
	+PotEng = -4033.0153 E_bond = 0.3098 E_angle = 5.9725
	+E_dihed = 0.6560 E_impro = 0.0000 E_vdwl = 737.5920
	+E_coul = 14736.4706 E_long = -19514.0162 Press = -808.4806
	+Volume = 10887.7456
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 1.08991 1.69392e-06
	- 4 0.944927 0
	- 5 0.999921 8.70084e-06
	- 6 109.47 0.00117599
	----------------- Step 1625000 ----- CPU = 4475.4849 (sec) ----------------
	-TotEng = -3328.4225 KinEng = 663.9069 Temp = 306.5050
	-PotEng = -3992.3294 E_bond = 0.4236 E_angle = 4.2471
	-E_dihed = 1.5808 E_impro = 0.0000 E_vdwl = 813.6477
	-E_coul = 14608.7410 E_long = -19420.9696 Press = 868.2348
	-Volume = 11042.1099
	+ 2 1.08992 2.91545e-07
	+ 4 0.944932 0
	+ 5 0.999929 5.18996e-06
	+ 6 109.47 0.000404676
	+---------------- Step 1625000 ----- CPU = 5408.8613 (sec) ----------------
	+TotEng = -3421.4745 KinEng = 619.2858 Temp = 285.9049
	+PotEng = -4040.7602 E_bond = 0.7124 E_angle = 6.5862
	+E_dihed = 1.3782 E_impro = 0.0000 E_vdwl = 764.9103
	+E_coul = 14697.7343 E_long = -19512.0816 Press = 301.4357
	+Volume = 10600.0727
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 1.09001 3.23843e-06
	- 4 0.945014 0
	- 5 1.00001 9.24792e-06
	- 6 109.47 0.000736984
	----------------- Step 1630000 ----- CPU = 4488.8289 (sec) ----------------
	-TotEng = -3353.6278 KinEng = 662.6691 Temp = 305.9336
	-PotEng = -4016.2969 E_bond = 1.1586 E_angle = 3.4410
	-E_dihed = 0.4322 E_impro = 0.0000 E_vdwl = 770.1042
	-E_coul = 14634.8172 E_long = -19426.2500 Press = 1.8745
	-Volume = 10923.6114
	+ 2 1.09003 3.36745e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.4341e-05
	+ 6 109.47 0.000816005
	+---------------- Step 1630000 ----- CPU = 5425.0370 (sec) ----------------
	+TotEng = -3332.7050 KinEng = 669.6876 Temp = 309.1738
	+PotEng = -4002.3927 E_bond = 1.6760 E_angle = 6.5830
	+E_dihed = 0.7907 E_impro = 0.0000 E_vdwl = 809.4883
	+E_coul = 14691.5002 E_long = -19512.4309 Press = 718.1223
	+Volume = 10987.8774
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 1.08985 1.87157e-06
	- 4 0.944874 0
	- 5 0.999866 9.03704e-06
	- 6 109.47 0.000709247
	----------------- Step 1635000 ----- CPU = 4502.0065 (sec) ----------------
	-TotEng = -3315.9856 KinEng = 642.0809 Temp = 296.4287
	-PotEng = -3958.0665 E_bond = 0.0523 E_angle = 3.7359
	-E_dihed = 2.4714 E_impro = 0.0000 E_vdwl = 743.2278
	-E_coul = 14714.0146 E_long = -19421.5685 Press = -2.1637
	-Volume = 10881.4355
	+ 2 1.08981 1.79623e-06
	+ 4 0.944839 0
	+ 5 0.999829 8.52723e-06
	+ 6 109.47 0.000823389
	+---------------- Step 1635000 ----- CPU = 5440.8359 (sec) ----------------
	+TotEng = -3391.0752 KinEng = 641.2008 Temp = 296.0224
	+PotEng = -4032.2761 E_bond = 0.3314 E_angle = 5.2583
	+E_dihed = 0.2201 E_impro = 0.0000 E_vdwl = 816.0251
	+E_coul = 14655.8345 E_long = -19509.9454 Press = 799.4655
	+Volume = 10905.3135
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 1.09008 4.53312e-07
	- 4 0.945069 0
	- 5 1.00007 4.23301e-06
	- 6 109.47 0.00036518
	----------------- Step 1640000 ----- CPU = 4514.9196 (sec) ----------------
	-TotEng = -3345.2150 KinEng = 657.7632 Temp = 303.6687
	-PotEng = -4002.9781 E_bond = 3.0802 E_angle = 5.2006
	-E_dihed = 0.0942 E_impro = 0.0000 E_vdwl = 782.5540
	-E_coul = 14629.5084 E_long = -19423.4156 Press = 159.3055
	-Volume = 11045.2008
	+ 2 1.09001 9.03675e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.87189e-06
	+ 6 109.47 0.000532824
	+---------------- Step 1640000 ----- CPU = 5456.8440 (sec) ----------------
	+TotEng = -3352.0332 KinEng = 638.8396 Temp = 294.9323
	+PotEng = -3990.8728 E_bond = 1.0321 E_angle = 3.9937
	+E_dihed = 0.7137 E_impro = 0.0000 E_vdwl = 799.3665
	+E_coul = 14717.3254 E_long = -19513.3042 Press = 543.2657
	+Volume = 11013.9249
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 1.09 1.23307e-06
	- 4 0.945003 0
	- 5 1 7.38252e-06
	- 6 109.47 0.000562349
	----------------- Step 1645000 ----- CPU = 4527.9440 (sec) ----------------
	-TotEng = -3342.3244 KinEng = 651.2686 Temp = 300.6704
	-PotEng = -3993.5930 E_bond = 1.0052 E_angle = 3.2428
	-E_dihed = 0.0989 E_impro = 0.0000 E_vdwl = 809.2690
	-E_coul = 14615.2747 E_long = -19422.4836 Press = 987.9462
	-Volume = 10884.0583
	+ 2 1.09 1.52627e-06
	+ 4 0.945001 0
	+ 5 1 4.9211e-06
	+ 6 109.47 0.000492965
	+---------------- Step 1645000 ----- CPU = 5472.5780 (sec) ----------------
	+TotEng = -3341.7694 KinEng = 670.0589 Temp = 309.3452
	+PotEng = -4011.8283 E_bond = 0.4004 E_angle = 4.0821
	+E_dihed = 1.3736 E_impro = 0.0000 E_vdwl = 794.3560
	+E_coul = 14702.6196 E_long = -19514.6601 Press = 372.0511
	+Volume = 10976.2991
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 1.09001 1.19898e-07
	- 4 0.945005 0
	- 5 1.00001 3.91427e-06
	- 6 109.47 0.000389128
	----------------- Step 1650000 ----- CPU = 4540.5855 (sec) ----------------
	-TotEng = -3344.5592 KinEng = 651.7914 Temp = 300.9117
	-PotEng = -3996.3506 E_bond = 1.5364 E_angle = 3.0170
	-E_dihed = 0.1180 E_impro = 0.0000 E_vdwl = 741.7726
	-E_coul = 14681.5669 E_long = -19424.3615 Press = -363.6059
	-Volume = 10844.5912
	+ 2 1.09002 1.43881e-06
	+ 4 0.945017 0
	+ 5 1.00002 7.48946e-06
	+ 6 109.47 0.000684706
	+---------------- Step 1650000 ----- CPU = 5488.3463 (sec) ----------------
	+TotEng = -3292.1356 KinEng = 674.4865 Temp = 311.3893
	+PotEng = -3966.6221 E_bond = 1.1335 E_angle = 3.8953
	+E_dihed = 0.9270 E_impro = 0.0000 E_vdwl = 750.1577
	+E_coul = 14787.6687 E_long = -19510.4044 Press = -315.3220
	+Volume = 11018.5450
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 1.08992 7.20512e-07
	- 4 0.944929 0
	- 5 0.999925 4.49844e-06
	- 6 109.47 0.000424691
	----------------- Step 1655000 ----- CPU = 4554.2992 (sec) ----------------
	-TotEng = -3320.7324 KinEng = 662.0336 Temp = 305.6402
	-PotEng = -3982.7660 E_bond = 0.6894 E_angle = 5.0640
	-E_dihed = 0.8474 E_impro = 0.0000 E_vdwl = 770.9978
	-E_coul = 14659.4694 E_long = -19419.8340 Press = -232.1052
	-Volume = 11229.4493
	+ 2 1.08998 7.49069e-07
	+ 4 0.944982 0
	+ 5 0.999982 4.52476e-06
	+ 6 109.47 0.000373337
	+---------------- Step 1655000 ----- CPU = 5505.2128 (sec) ----------------
	+TotEng = -3318.0214 KinEng = 663.7802 Temp = 306.4466
	+PotEng = -3981.8016 E_bond = 0.2145 E_angle = 6.3681
	+E_dihed = 0.4890 E_impro = 0.0000 E_vdwl = 807.8784
	+E_coul = 14715.3390 E_long = -19512.0907 Press = 872.1735
	+Volume = 10850.1581
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 1.08991 1.40422e-06
	- 4 0.944924 0
	- 5 0.999921 7.63191e-06
	- 6 109.47 0.000660562
	----------------- Step 1660000 ----- CPU = 4567.3348 (sec) ----------------
	-TotEng = -3354.1815 KinEng = 634.4310 Temp = 292.8969
	-PotEng = -3988.6124 E_bond = 0.0027 E_angle = 3.4201
	-E_dihed = 0.7607 E_impro = 0.0000 E_vdwl = 785.5252
	-E_coul = 14645.4788 E_long = -19423.8000 Press = 802.6000
	-Volume = 10817.0694
	+ 2 1.08997 2.52895e-06
	+ 4 0.944972 0
	+ 5 0.999971 1.27576e-05
	+ 6 109.47 0.00087048
	+---------------- Step 1660000 ----- CPU = 5522.3006 (sec) ----------------
	+TotEng = -3296.6427 KinEng = 659.2938 Temp = 304.3753
	+PotEng = -3955.9365 E_bond = 0.2621 E_angle = 4.7056
	+E_dihed = 0.6596 E_impro = 0.0000 E_vdwl = 700.2381
	+E_coul = 14851.3863 E_long = -19513.1882 Press = -1184.8399
	+Volume = 11124.8522
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 1.09005 2.1406e-06
	- 4 0.945042 0
	- 5 1.00004 1.1582e-05
	- 6 109.47 0.000837318
	----------------- Step 1665000 ----- CPU = 4580.4891 (sec) ----------------
	-TotEng = -3326.3389 KinEng = 677.4659 Temp = 312.7648
	-PotEng = -4003.8047 E_bond = 0.1435 E_angle = 3.8556
	-E_dihed = 0.8591 E_impro = 0.0000 E_vdwl = 800.7734
	-E_coul = 14612.9462 E_long = -19422.3825 Press = 671.3072
	-Volume = 11083.0221
	+ 2 1.09001 3.26895e-06
	+ 4 0.945003 0
	+ 5 1 5.64206e-06
	+ 6 109.47 0.000634067
	+---------------- Step 1665000 ----- CPU = 5539.2308 (sec) ----------------
	+TotEng = -3331.4338 KinEng = 668.1690 Temp = 308.4727
	+PotEng = -3999.6027 E_bond = 1.1099 E_angle = 5.1357
	+E_dihed = 1.0282 E_impro = 0.0000 E_vdwl = 810.1013
	+E_coul = 14695.7993 E_long = -19512.7772 Press = 668.4926
	+Volume = 10966.2894
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 1.09 5.7028e-07
	- 4 0.945004 0
	- 5 1 3.77029e-06
	- 6 109.47 0.00039741
	----------------- Step 1670000 ----- CPU = 4594.3111 (sec) ----------------
	-TotEng = -3324.6591 KinEng = 669.2783 Temp = 308.9848
	-PotEng = -3993.9374 E_bond = 0.5175 E_angle = 4.0028
	-E_dihed = 0.6516 E_impro = 0.0000 E_vdwl = 810.5100
	-E_coul = 14613.9132 E_long = -19423.5324 Press = 931.4042
	-Volume = 10809.1894
	+ 2 1.08996 1.5487e-06
	+ 4 0.944964 0
	+ 5 0.999962 5.97774e-06
	+ 6 109.47 0.000461667
	+---------------- Step 1670000 ----- CPU = 5555.9532 (sec) ----------------
	+TotEng = -3322.7261 KinEng = 647.4846 Temp = 298.9234
	+PotEng = -3970.2108 E_bond = 0.0501 E_angle = 3.9012
	+E_dihed = 1.2632 E_impro = 0.0000 E_vdwl = 744.7793
	+E_coul = 14790.9451 E_long = -19511.1498 Press = -614.1045
	+Volume = 11095.8640
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 1.09 1.26687e-07
	- 4 0.944998 0
	- 5 0.999998 4.26525e-06
	- 6 109.47 0.000385258
	----------------- Step 1675000 ----- CPU = 4607.9633 (sec) ----------------
	-TotEng = -3380.4012 KinEng = 642.5301 Temp = 296.6361
	-PotEng = -4022.9313 E_bond = 1.6971 E_angle = 3.9903
	-E_dihed = 1.4279 E_impro = 0.0000 E_vdwl = 770.7331
	-E_coul = 14623.7068 E_long = -19424.4866 Press = -149.5230
	-Volume = 11069.5372
	+ 2 1.08999 7.26985e-07
	+ 4 0.944993 0
	+ 5 0.999993 4.23e-06
	+ 6 109.47 0.000369392
	+---------------- Step 1675000 ----- CPU = 5573.3791 (sec) ----------------
	+TotEng = -3377.2793 KinEng = 656.4698 Temp = 303.0716
	+PotEng = -4033.7492 E_bond = 1.3112 E_angle = 4.1470
	+E_dihed = 1.1318 E_impro = 0.0000 E_vdwl = 759.3931
	+E_coul = 14710.1295 E_long = -19509.8619 Press = -295.0212
	+Volume = 10756.2157
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 1.09002 1.9294e-06
	- 4 0.945022 0
	- 5 1.00002 6.64072e-06
	- 6 109.47 0.00063697
	----------------- Step 1680000 ----- CPU = 4621.7143 (sec) ----------------
	-TotEng = -3357.2026 KinEng = 669.6290 Temp = 309.1468
	-PotEng = -4026.8316 E_bond = 1.0053 E_angle = 3.3974
	-E_dihed = 0.8464 E_impro = 0.0000 E_vdwl = 775.7278
	-E_coul = 14616.0927 E_long = -19423.9012 Press = -10.2978
	-Volume = 10968.5153
	+ 2 1.08996 1.51042e-06
	+ 4 0.944968 0
	+ 5 0.999966 5.41613e-06
	+ 6 109.47 0.000564416
	+---------------- Step 1680000 ----- CPU = 5590.1872 (sec) ----------------
	+TotEng = -3328.2173 KinEng = 671.4419 Temp = 309.9837
	+PotEng = -3999.6592 E_bond = 0.1848 E_angle = 3.9643
	+E_dihed = 0.6865 E_impro = 0.0000 E_vdwl = 776.4096
	+E_coul = 14729.2793 E_long = -19510.1838 Press = 129.3956
	+Volume = 11065.8052
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 1.09005 9.64167e-07
	- 4 0.945045 0
	- 5 1.00005 1.47659e-05
	- 6 109.47 0.00104346
	----------------- Step 1685000 ----- CPU = 4635.2267 (sec) ----------------
	-TotEng = -3300.9845 KinEng = 677.2561 Temp = 312.6680
	-PotEng = -3978.2406 E_bond = 0.5485 E_angle = 5.1941
	-E_dihed = 1.3875 E_impro = 0.0000 E_vdwl = 793.7637
	-E_coul = 14644.9787 E_long = -19424.1132 Press = 608.2415
	-Volume = 10935.3226
	+ 2 1.08991 2.07159e-06
	+ 4 0.944924 0
	+ 5 0.99992 5.45498e-06
	+ 6 109.47 0.000627154
	+---------------- Step 1685000 ----- CPU = 5607.4215 (sec) ----------------
	+TotEng = -3352.5382 KinEng = 644.0858 Temp = 297.3543
	+PotEng = -3996.6240 E_bond = 1.3998 E_angle = 3.8947
	+E_dihed = 0.8410 E_impro = 0.0000 E_vdwl = 773.3862
	+E_coul = 14735.0214 E_long = -19511.1671 Press = -299.0852
	+Volume = 11073.2521
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 1.08985 3.23583e-07
	- 4 0.944871 0
	- 5 0.999864 3.78945e-06
	- 6 109.47 0.000381951
	----------------- Step 1690000 ----- CPU = 4649.0887 (sec) ----------------
	-TotEng = -3377.2569 KinEng = 630.9644 Temp = 291.2965
	-PotEng = -4008.2213 E_bond = 0.3694 E_angle = 7.6102
	-E_dihed = 0.3477 E_impro = 0.0000 E_vdwl = 762.7124
	-E_coul = 14645.9854 E_long = -19425.2464 Press = -324.5771
	-Volume = 10991.0751
	+ 2 1.09009 1.59032e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.13748e-05
	+ 6 109.47 0.000979151
	+---------------- Step 1690000 ----- CPU = 5624.3855 (sec) ----------------
	+TotEng = -3332.6600 KinEng = 668.2825 Temp = 308.5251
	+PotEng = -4000.9425 E_bond = 0.0630 E_angle = 5.8055
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 739.3078
	+E_coul = 14763.8278 E_long = -19510.3583 Press = -671.7009
	+Volume = 10996.0940
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 1.08998 1.20049e-06
	- 4 0.944983 0
	- 5 0.999983 6.42098e-06
	- 6 109.47 0.000451347
	----------------- Step 1695000 ----- CPU = 4662.7209 (sec) ----------------
	-TotEng = -3364.5342 KinEng = 660.4231 Temp = 304.8967
	-PotEng = -4024.9573 E_bond = 0.2922 E_angle = 2.0807
	-E_dihed = 0.4584 E_impro = 0.0000 E_vdwl = 837.3717
	-E_coul = 14558.7208 E_long = -19423.8812 Press = 1125.7442
	-Volume = 10967.7850
	+ 2 1.09008 5.2161e-07
	+ 4 0.945073 0
	+ 5 1.00008 7.46266e-06
	+ 6 109.47 0.000519396
	+---------------- Step 1695000 ----- CPU = 5641.1730 (sec) ----------------
	+TotEng = -3354.8809 KinEng = 632.1948 Temp = 291.8646
	+PotEng = -3987.0758 E_bond = 1.2056 E_angle = 5.2277
	+E_dihed = 0.9380 E_impro = 0.0000 E_vdwl = 727.2634
	+E_coul = 14791.3613 E_long = -19513.0718 Press = -719.4575
	+Volume = 10792.8994
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 1.0901 9.80601e-07
	- 4 0.945084 0
	- 5 1.00009 4.89643e-06
	- 6 109.47 0.00051509
	----------------- Step 1700000 ----- CPU = 4676.6506 (sec) ----------------
	-TotEng = -3413.6527 KinEng = 648.5813 Temp = 299.4297
	-PotEng = -4062.2341 E_bond = 0.8301 E_angle = 3.5097
	-E_dihed = 0.3080 E_impro = 0.0000 E_vdwl = 725.0085
	-E_coul = 14633.5697 E_long = -19425.4600 Press = -1638.4769
	-Volume = 11114.1008
	+ 2 1.09005 1.23171e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.15801e-06
	+ 6 109.47 0.000405567
	+---------------- Step 1700000 ----- CPU = 5658.2265 (sec) ----------------
	+TotEng = -3334.2237 KinEng = 647.6063 Temp = 298.9796
	+PotEng = -3981.8301 E_bond = 0.9008 E_angle = 6.2423
	+E_dihed = 0.5710 E_impro = 0.0000 E_vdwl = 780.8285
	+E_coul = 14740.0812 E_long = -19510.4539 Press = 377.1120
	+Volume = 10984.4252
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 1.09013 1.61297e-07
	- 4 0.945113 6.66134e-16
	- 5 1.00012 3.65963e-06
	- 6 109.47 0.000374485
	----------------- Step 1705000 ----- CPU = 4690.7320 (sec) ----------------
	-TotEng = -3411.3522 KinEng = 641.7079 Temp = 296.2565
	-PotEng = -4053.0601 E_bond = 0.0676 E_angle = 1.9833
	-E_dihed = 1.3000 E_impro = 0.0000 E_vdwl = 792.3421
	-E_coul = 14575.0042 E_long = -19423.7573 Press = -138.3245
	-Volume = 11089.8617
	+ 2 1.09009 1.91783e-06
	+ 4 0.94508 0
	+ 5 1.00009 4.75885e-06
	+ 6 109.47 0.000427262
	+---------------- Step 1705000 ----- CPU = 5675.1531 (sec) ----------------
	+TotEng = -3332.6864 KinEng = 631.3246 Temp = 291.4628
	+PotEng = -3964.0110 E_bond = 0.3776 E_angle = 3.3181
	+E_dihed = 1.1761 E_impro = 0.0000 E_vdwl = 741.3019
	+E_coul = 14800.1523 E_long = -19510.3371 Press = -294.2137
	+Volume = 10966.7739
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 1.08998 1.40001e-06
	- 4 0.944984 0
	- 5 0.999984 6.89909e-06
	- 6 109.47 0.000590941
	----------------- Step 1710000 ----- CPU = 4704.8762 (sec) ----------------
	-TotEng = -3338.6367 KinEng = 670.4554 Temp = 309.5283
	-PotEng = -4009.0921 E_bond = 0.3822 E_angle = 2.6531
	-E_dihed = 0.1714 E_impro = 0.0000 E_vdwl = 778.1952
	-E_coul = 14633.5969 E_long = -19424.0910 Press = 414.5702
	-Volume = 10813.2339
	+ 2 1.09 3.73478e-06
	+ 4 0.944996 0
	+ 5 0.999997 9.53855e-06
	+ 6 109.47 0.000756086
	+---------------- Step 1710000 ----- CPU = 5692.3340 (sec) ----------------
	+TotEng = -3317.2747 KinEng = 664.5980 Temp = 306.8241
	+PotEng = -3981.8727 E_bond = 0.1316 E_angle = 4.7901
	+E_dihed = 0.7802 E_impro = 0.0000 E_vdwl = 762.2711
	+E_coul = 14761.7747 E_long = -19511.6204 Press = 325.7106
	+Volume = 10827.0998
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 1.08988 8.28622e-08
	- 4 0.944899 0
	- 5 0.999894 3.78172e-06
	- 6 109.47 0.00036745
	----------------- Step 1715000 ----- CPU = 4718.8760 (sec) ----------------
	-TotEng = -3371.3053 KinEng = 631.5955 Temp = 291.5879
	-PotEng = -4002.9007 E_bond = 0.7450 E_angle = 3.3350
	-E_dihed = 0.2146 E_impro = 0.0000 E_vdwl = 797.7980
	-E_coul = 14618.3483 E_long = -19423.3416 Press = 602.9267
	-Volume = 10873.4605
	+ 2 1.08998 2.2701e-06
	+ 4 0.944984 0
	+ 5 0.999985 1.04154e-05
	+ 6 109.47 0.00102543
	+---------------- Step 1715000 ----- CPU = 5709.3351 (sec) ----------------
	+TotEng = -3280.5862 KinEng = 672.3153 Temp = 310.3870
	+PotEng = -3952.9015 E_bond = 0.3842 E_angle = 6.9063
	+E_dihed = 0.3639 E_impro = 0.0000 E_vdwl = 762.0356
	+E_coul = 14788.8428 E_long = -19511.4343 Press = 654.8402
	+Volume = 10893.5795
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 1.08994 9.52324e-07
	- 4 0.944951 0
	- 5 0.999949 5.28499e-06
	- 6 109.47 0.000542634
	----------------- Step 1720000 ----- CPU = 4732.5170 (sec) ----------------
	-TotEng = -3348.6155 KinEng = 635.2623 Temp = 293.2807
	-PotEng = -3983.8777 E_bond = 1.9918 E_angle = 2.4661
	-E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 717.7339
	-E_coul = 14716.8482 E_long = -19423.1418 Press = -1196.6879
	-Volume = 10996.4184
	+ 2 1.08986 1.2506e-06
	+ 4 0.944878 0
	+ 5 0.999872 4.23106e-06
	+ 6 109.47 0.000395388
	+---------------- Step 1720000 ----- CPU = 5726.1856 (sec) ----------------
	+TotEng = -3317.0696 KinEng = 665.7248 Temp = 307.3443
	+PotEng = -3982.7944 E_bond = 0.1294 E_angle = 5.8089
	+E_dihed = 0.1016 E_impro = 0.0000 E_vdwl = 777.2145
	+E_coul = 14746.2605 E_long = -19512.3093 Press = 556.3452
	+Volume = 10825.6129
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 1.08998 1.17343e-06
	- 4 0.94498 0
	- 5 0.999979 4.73332e-06
	- 6 109.47 0.000454632
	----------------- Step 1725000 ----- CPU = 4746.3077 (sec) ----------------
	-TotEng = -3325.7428 KinEng = 645.7429 Temp = 298.1193
	-PotEng = -3971.4857 E_bond = 0.1921 E_angle = 3.1318
	-E_dihed = 1.2255 E_impro = 0.0000 E_vdwl = 828.3221
	-E_coul = 14617.8328 E_long = -19422.1900 Press = 1299.3378
	-Volume = 11023.0768
	+ 2 1.08997 9.8251e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.46769e-06
	+ 6 109.47 0.000585078
	+---------------- Step 1725000 ----- CPU = 5742.8796 (sec) ----------------
	+TotEng = -3322.3481 KinEng = 661.3910 Temp = 305.3435
	+PotEng = -3983.7391 E_bond = 1.0308 E_angle = 3.9123
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 747.3260
	+E_coul = 14775.0117 E_long = -19511.2402 Press = -139.4299
	+Volume = 10977.8446
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 1.09004 1.76437e-06
	- 4 0.945032 0
	- 5 1.00003 9.52988e-06
	- 6 109.47 0.000695182
	----------------- Step 1730000 ----- CPU = 4760.0094 (sec) ----------------
	-TotEng = -3396.8871 KinEng = 628.3915 Temp = 290.1087
	-PotEng = -4025.2786 E_bond = 0.3411 E_angle = 5.1563
	-E_dihed = 0.1297 E_impro = 0.0000 E_vdwl = 775.4209
	-E_coul = 14615.9198 E_long = -19422.2464 Press = 110.3904
	-Volume = 10824.9632
	+ 2 1.09002 7.41951e-07
	+ 4 0.945021 0
	+ 5 1.00002 5.04075e-06
	+ 6 109.47 0.000413302
	+---------------- Step 1730000 ----- CPU = 5759.8296 (sec) ----------------
	+TotEng = -3414.8904 KinEng = 612.5945 Temp = 282.8157
	+PotEng = -4027.4850 E_bond = 0.5863 E_angle = 2.2000
	+E_dihed = 1.3526 E_impro = 0.0000 E_vdwl = 838.7335
	+E_coul = 14641.9144 E_long = -19512.2718 Press = 1223.2118
	+Volume = 10761.7746
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 1.09007 1.17863e-06
	- 4 0.945064 0
	- 5 1.00007 6.07462e-06
	- 6 109.47 0.000644266
	----------------- Step 1735000 ----- CPU = 4774.2110 (sec) ----------------
	-TotEng = -3395.0846 KinEng = 636.6833 Temp = 293.9368
	-PotEng = -4031.7679 E_bond = 0.6376 E_angle = 3.6824
	-E_dihed = 1.5842 E_impro = 0.0000 E_vdwl = 721.8336
	-E_coul = 14667.9380 E_long = -19427.4436 Press = -1120.9641
	-Volume = 10985.2461
	+ 2 1.08999 1.17416e-06
	+ 4 0.944993 0
	+ 5 0.999995 6.64843e-06
	+ 6 109.47 0.000465263
	+---------------- Step 1735000 ----- CPU = 5777.1276 (sec) ----------------
	+TotEng = -3360.3550 KinEng = 649.6880 Temp = 299.9406
	+PotEng = -4010.0430 E_bond = 1.2029 E_angle = 4.8410
	+E_dihed = 0.5820 E_impro = 0.0000 E_vdwl = 723.1093
	+E_coul = 14770.0471 E_long = -19509.8252 Press = -849.1191
	+Volume = 10999.1445
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 1.09 1.73457e-06
	- 4 0.944998 0
	- 5 0.999998 3.97648e-06
	- 6 109.47 0.000407007
	----------------- Step 1740000 ----- CPU = 4788.3563 (sec) ----------------
	-TotEng = -3446.9546 KinEng = 644.6938 Temp = 297.6350
	-PotEng = -4091.6484 E_bond = 0.0776 E_angle = 1.7955
	-E_dihed = 0.0255 E_impro = 0.0000 E_vdwl = 817.1342
	-E_coul = 14513.9020 E_long = -19424.5832 Press = 99.8535
	-Volume = 11027.3589
	+ 2 1.08998 5.44072e-06
	+ 4 0.944985 0
	+ 5 0.999985 1.03496e-05
	+ 6 109.47 0.00104709
	+---------------- Step 1740000 ----- CPU = 5793.8511 (sec) ----------------
	+TotEng = -3343.2639 KinEng = 671.3584 Temp = 309.9452
	+PotEng = -4014.6223 E_bond = 0.7019 E_angle = 3.9140
	+E_dihed = 0.1826 E_impro = 0.0000 E_vdwl = 819.5227
	+E_coul = 14674.2347 E_long = -19513.1783 Press = 993.3058
	+Volume = 10778.2778
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 1.09004 2.20834e-06
	- 4 0.945033 0
	- 5 1.00004 6.84839e-06
	- 6 109.47 0.000624371
	----------------- Step 1745000 ----- CPU = 4802.6191 (sec) ----------------
	-TotEng = -3366.8823 KinEng = 636.5286 Temp = 293.8653
	-PotEng = -4003.4108 E_bond = 0.5212 E_angle = 4.0616
	-E_dihed = 0.5125 E_impro = 0.0000 E_vdwl = 792.4229
	-E_coul = 14624.0132 E_long = -19424.9422 Press = 759.0021
	-Volume = 10728.3616
	+ 2 1.08999 8.96128e-06
	+ 4 0.944989 0
	+ 5 0.99999 9.22237e-06
	+ 6 109.47 0.000819993
	+---------------- Step 1745000 ----- CPU = 5810.9587 (sec) ----------------
	+TotEng = -3317.8753 KinEng = 669.0369 Temp = 308.8734
	+PotEng = -3986.9122 E_bond = 0.0518 E_angle = 3.1900
	+E_dihed = 0.1903 E_impro = 0.0000 E_vdwl = 780.2854
	+E_coul = 14740.3694 E_long = -19510.9990 Press = 210.7819
	+Volume = 11091.0660
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 1.09013 2.01187e-06
	- 4 0.945109 0
	- 5 1.00012 9.84053e-06
	- 6 109.47 0.000755846
	----------------- Step 1750000 ----- CPU = 4816.3420 (sec) ----------------
	-TotEng = -3343.2289 KinEng = 642.9029 Temp = 296.8082
	-PotEng = -3986.1319 E_bond = 0.7604 E_angle = 4.1722
	-E_dihed = 0.1279 E_impro = 0.0000 E_vdwl = 732.5107
	-E_coul = 14700.9316 E_long = -19424.6347 Press = -1010.0890
	-Volume = 11197.8533
	+ 2 1.08999 6.22038e-07
	+ 4 0.944995 0
	+ 5 0.999996 5.2028e-06
	+ 6 109.47 0.000453639
	+---------------- Step 1750000 ----- CPU = 5828.1902 (sec) ----------------
	+TotEng = -3301.4133 KinEng = 652.3218 Temp = 301.1566
	+PotEng = -3953.7350 E_bond = 0.6671 E_angle = 7.7193
	+E_dihed = 0.5621 E_impro = 0.0000 E_vdwl = 769.2211
	+E_coul = 14779.2963 E_long = -19511.2008 Press = 414.4191
	+Volume = 11014.7104
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 1.09008 3.26562e-06
	- 4 0.945074 0
	- 5 1.00008 5.00793e-06
	- 6 109.47 0.000555308
	----------------- Step 1755000 ----- CPU = 4828.8500 (sec) ----------------
	-TotEng = -3295.0836 KinEng = 678.8415 Temp = 313.3999
	-PotEng = -3973.9251 E_bond = 0.8248 E_angle = 2.3172
	-E_dihed = 0.2251 E_impro = 0.0000 E_vdwl = 746.4687
	-E_coul = 14700.1001 E_long = -19423.8610 Press = -171.4934
	-Volume = 10956.1801
	+ 2 1.08998 2.94642e-06
	+ 4 0.944984 0
	+ 5 0.999983 5.52846e-06
	+ 6 109.47 0.00042064
	+---------------- Step 1755000 ----- CPU = 5844.2118 (sec) ----------------
	+TotEng = -3344.8928 KinEng = 651.2675 Temp = 300.6699
	+PotEng = -3996.1603 E_bond = 0.5342 E_angle = 5.3231
	+E_dihed = 0.1947 E_impro = 0.0000 E_vdwl = 775.9907
	+E_coul = 14735.0265 E_long = -19513.2295 Press = -105.1762
	+Volume = 11253.9893
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 1.08998 6.89454e-07
	- 4 0.944981 0
	- 5 0.999981 4.91211e-06
	- 6 109.47 0.000401735
	----------------- Step 1760000 ----- CPU = 4841.6742 (sec) ----------------
	-TotEng = -3429.8014 KinEng = 639.0106 Temp = 295.0112
	-PotEng = -4068.8119 E_bond = 0.3784 E_angle = 4.1404
	-E_dihed = 0.0754 E_impro = 0.0000 E_vdwl = 821.0380
	-E_coul = 14530.8296 E_long = -19425.2738 Press = 120.7393
	-Volume = 11270.6704
	+ 2 1.09001 1.02862e-06
	+ 4 0.945011 0
	+ 5 1.00001 5.47433e-06
	+ 6 109.47 0.000455424
	+---------------- Step 1760000 ----- CPU = 5860.2200 (sec) ----------------
	+TotEng = -3349.2897 KinEng = 669.4520 Temp = 309.0651
	+PotEng = -4018.7417 E_bond = 0.4849 E_angle = 7.5577
	+E_dihed = 1.9652 E_impro = 0.0000 E_vdwl = 748.9715
	+E_coul = 14734.1173 E_long = -19511.8383 Press = -379.0152
	+Volume = 10842.9388
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 1.08988 9.33068e-07
	- 4 0.944897 0
	- 5 0.999889 9.49915e-06
	- 6 109.47 0.000722065
	----------------- Step 1765000 ----- CPU = 4854.1170 (sec) ----------------
	-TotEng = -3377.4739 KinEng = 654.5577 Temp = 302.1888
	-PotEng = -4032.0316 E_bond = 0.0846 E_angle = 3.9185
	-E_dihed = 1.1446 E_impro = 0.0000 E_vdwl = 797.8101
	-E_coul = 14589.6494 E_long = -19424.6388 Press = 216.0257
	-Volume = 11008.0116
	+ 2 1.09004 4.44806e-06
	+ 4 0.945032 0
	+ 5 1.00003 5.01779e-06
	+ 6 109.47 0.000480955
	+---------------- Step 1765000 ----- CPU = 5876.0593 (sec) ----------------
	+TotEng = -3395.4542 KinEng = 625.1122 Temp = 288.5947
	+PotEng = -4020.5664 E_bond = 0.1801 E_angle = 8.6049
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 841.3612
	+E_coul = 14641.2611 E_long = -19512.2520 Press = 1490.7729
	+Volume = 10743.3275
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 1.09015 1.86079e-06
	- 4 0.945127 0
	- 5 1.00013 9.10823e-06
	- 6 109.47 0.00062995
	----------------- Step 1770000 ----- CPU = 4866.7520 (sec) ----------------
	-TotEng = -3371.5963 KinEng = 635.8668 Temp = 293.5598
	-PotEng = -4007.4631 E_bond = 0.7875 E_angle = 4.3092
	-E_dihed = 0.9670 E_impro = 0.0000 E_vdwl = 791.6864
	-E_coul = 14614.0039 E_long = -19419.2170 Press = 493.2137
	-Volume = 10696.7186
	+ 2 1.08998 1.063e-06
	+ 4 0.944982 0
	+ 5 0.999987 8.20287e-06
	+ 6 109.47 0.000565292
	+---------------- Step 1770000 ----- CPU = 5892.3169 (sec) ----------------
	+TotEng = -3307.8120 KinEng = 669.2143 Temp = 308.9553
	+PotEng = -3977.0263 E_bond = 1.2807 E_angle = 9.1992
	+E_dihed = 1.4167 E_impro = 0.0000 E_vdwl = 772.5038
	+E_coul = 14749.6289 E_long = -19511.0556 Press = -59.1633
	+Volume = 11036.7826
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 1.0899 4.06799e-06
	- 4 0.944913 0
	- 5 0.99991 1.26675e-05
	- 6 109.47 0.00107963
	----------------- Step 1775000 ----- CPU = 4879.3336 (sec) ----------------
	-TotEng = -3400.2674 KinEng = 634.7244 Temp = 293.0324
	-PotEng = -4034.9918 E_bond = 0.2572 E_angle = 3.2459
	-E_dihed = 0.1677 E_impro = 0.0000 E_vdwl = 764.4450
	-E_coul = 14619.4360 E_long = -19422.5436 Press = -591.6738
	-Volume = 11028.9282
	+ 2 1.09001 2.26224e-06
	+ 4 0.945011 0
	+ 5 1.00001 7.48713e-06
	+ 6 109.47 0.000779651
	+---------------- Step 1775000 ----- CPU = 5908.7383 (sec) ----------------
	+TotEng = -3397.7655 KinEng = 632.4243 Temp = 291.9705
	+PotEng = -4030.1898 E_bond = 0.4265 E_angle = 5.5396
	+E_dihed = 2.2268 E_impro = 0.0000 E_vdwl = 756.6747
	+E_coul = 14715.4314 E_long = -19510.4887 Press = -837.2111
	+Volume = 11064.7176
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 1.08999 2.43987e-06
	- 4 0.944989 0
	- 5 0.999989 1.14974e-05
	- 6 109.47 0.000726535
	----------------- Step 1780000 ----- CPU = 4892.9153 (sec) ----------------
	-TotEng = -3304.6744 KinEng = 665.2841 Temp = 307.1409
	-PotEng = -3969.9585 E_bond = 0.0560 E_angle = 3.3749
	-E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 773.0233
	-E_coul = 14674.5874 E_long = -19421.1366 Press = 757.1039
	-Volume = 10772.9767
	+ 2 1.09001 4.22633e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.09799e-05
	+ 6 109.47 0.000905272
	+---------------- Step 1780000 ----- CPU = 5925.5104 (sec) ----------------
	+TotEng = -3406.4754 KinEng = 628.0582 Temp = 289.9548
	+PotEng = -4034.5336 E_bond = 1.5207 E_angle = 3.0580
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 842.6943
	+E_coul = 14629.2936 E_long = -19511.1948 Press = 1596.9091
	+Volume = 10808.5712
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 1.09006 4.50452e-06
	- 4 0.945052 8.88178e-16
	- 5 1.00006 1.00248e-05
	- 6 109.47 0.000797393
	----------------- Step 1785000 ----- CPU = 4906.2607 (sec) ----------------
	-TotEng = -3388.0129 KinEng = 612.5880 Temp = 282.8127
	-PotEng = -4000.6009 E_bond = 0.1305 E_angle = 1.7053
	-E_dihed = 2.1581 E_impro = 0.0000 E_vdwl = 759.0635
	-E_coul = 14662.4030 E_long = -19426.0612 Press = -47.5289
	-Volume = 10855.4150
	+ 2 1.09004 3.04458e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.3759e-05
	+ 6 109.47 0.000929018
	+---------------- Step 1785000 ----- CPU = 5941.8049 (sec) ----------------
	+TotEng = -3346.8396 KinEng = 646.1657 Temp = 298.3145
	+PotEng = -3993.0054 E_bond = 0.0386 E_angle = 6.5786
	+E_dihed = 0.3009 E_impro = 0.0000 E_vdwl = 830.4230
	+E_coul = 14680.3380 E_long = -19510.6845 Press = 1167.1917
	+Volume = 11030.6861
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 1.0899 3.43757e-06
	- 4 0.944915 0
	- 5 0.999909 1.44646e-05
	- 6 109.47 0.00169181
	----------------- Step 1790000 ----- CPU = 4919.5052 (sec) ----------------
	-TotEng = -3371.5276 KinEng = 641.7995 Temp = 296.2988
	-PotEng = -4013.3272 E_bond = 0.4474 E_angle = 3.7427
	-E_dihed = 0.6002 E_impro = 0.0000 E_vdwl = 718.0630
	-E_coul = 14686.6048 E_long = -19422.7853 Press = -1413.8311
	-Volume = 11175.6232
	+ 2 1.09002 3.41589e-06
	+ 4 0.945015 0
	+ 5 1.00002 8.07166e-06
	+ 6 109.47 0.000639397
	+---------------- Step 1790000 ----- CPU = 5958.4288 (sec) ----------------
	+TotEng = -3371.8038 KinEng = 647.2833 Temp = 298.8305
	+PotEng = -4019.0872 E_bond = 0.3582 E_angle = 3.6170
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 677.1455
	+E_coul = 14812.1140 E_long = -19512.4535 Press = -2026.0376
	+Volume = 10890.1360
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 1.08998 5.16287e-07
	- 4 0.944979 0
	- 5 0.999978 4.21308e-06
	- 6 109.47 0.000407014
	----------------- Step 1795000 ----- CPU = 4932.6470 (sec) ----------------
	-TotEng = -3339.4477 KinEng = 637.9465 Temp = 294.5199
	-PotEng = -3977.3942 E_bond = 0.3275 E_angle = 3.1501
	-E_dihed = 0.4900 E_impro = 0.0000 E_vdwl = 795.6093
	-E_coul = 14644.6989 E_long = -19421.6700 Press = 711.0009
	-Volume = 10942.9380
	+ 2 1.08997 4.3909e-07
	+ 4 0.944973 0
	+ 5 0.999972 5.26141e-06
	+ 6 109.47 0.000407298
	+---------------- Step 1795000 ----- CPU = 5975.5750 (sec) ----------------
	+TotEng = -3381.1775 KinEng = 621.7724 Temp = 287.0529
	+PotEng = -4002.9499 E_bond = 2.5617 E_angle = 6.4459
	+E_dihed = 0.3083 E_impro = 0.0000 E_vdwl = 802.1063
	+E_coul = 14698.3677 E_long = -19512.7399 Press = 1015.1343
	+Volume = 10657.4568
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 1.08993 2.98208e-06
	- 4 0.944936 0
	- 5 0.999933 6.4842e-06
	- 6 109.47 0.000596401
	----------------- Step 1800000 ----- CPU = 4945.8421 (sec) ----------------
	-TotEng = -3332.9701 KinEng = 660.8490 Temp = 305.0933
	-PotEng = -3993.8191 E_bond = 1.0064 E_angle = 1.1273
	-E_dihed = 0.2463 E_impro = 0.0000 E_vdwl = 740.0449
	-E_coul = 14684.9093 E_long = -19421.1534 Press = -390.5225
	-Volume = 11038.9901
	+ 2 1.08999 1.10978e-06
	+ 4 0.944994 0
	+ 5 0.999994 8.07335e-06
	+ 6 109.47 0.000813219
	+---------------- Step 1800000 ----- CPU = 5992.8540 (sec) ----------------
	+TotEng = -3395.4735 KinEng = 660.1220 Temp = 304.7577
	+PotEng = -4055.5955 E_bond = 0.3833 E_angle = 3.6526
	+E_dihed = 0.3948 E_impro = 0.0000 E_vdwl = 791.7851
	+E_coul = 14660.0452 E_long = -19511.8565 Press = 146.7861
	+Volume = 10881.6869
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 1.08998 3.10331e-07
	- 4 0.944984 0
	- 5 0.999983 3.89643e-06
	- 6 109.47 0.000417924
	----------------- Step 1805000 ----- CPU = 4959.0683 (sec) ----------------
	-TotEng = -3338.9609 KinEng = 697.2322 Temp = 321.8903
	-PotEng = -4036.1930 E_bond = 0.2217 E_angle = 5.0925
	-E_dihed = 1.1477 E_impro = 0.0000 E_vdwl = 804.6467
	-E_coul = 14575.0315 E_long = -19422.3331 Press = 448.5528
	-Volume = 10833.0773
	+ 2 1.09001 4.13987e-07
	+ 4 0.945006 0
	+ 5 1.00001 4.37943e-06
	+ 6 109.47 0.0004036
	+---------------- Step 1805000 ----- CPU = 6009.7891 (sec) ----------------
	+TotEng = -3340.0140 KinEng = 652.9657 Temp = 301.4538
	+PotEng = -3992.9796 E_bond = 0.2026 E_angle = 3.0234
	+E_dihed = 0.5174 E_impro = 0.0000 E_vdwl = 825.8794
	+E_coul = 14689.5141 E_long = -19512.1166 Press = 1022.4454
	+Volume = 11066.6003
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 1.09002 1.10178e-06
	- 4 0.94502 0
	- 5 1.00002 6.38562e-06
	- 6 109.47 0.000677187
	----------------- Step 1810000 ----- CPU = 4972.8139 (sec) ----------------
	-TotEng = -3352.9420 KinEng = 648.0859 Temp = 299.2010
	-PotEng = -4001.0280 E_bond = 0.9607 E_angle = 4.6365
	-E_dihed = 0.5792 E_impro = 0.0000 E_vdwl = 759.9815
	-E_coul = 14657.2892 E_long = -19424.4751 Press = -232.8920
	-Volume = 10956.3822
	+ 2 1.08999 9.11034e-07
	+ 4 0.94499 0
	+ 5 0.99999 4.10517e-06
	+ 6 109.47 0.000430999
	+---------------- Step 1810000 ----- CPU = 6026.6834 (sec) ----------------
	+TotEng = -3323.5275 KinEng = 658.6071 Temp = 304.0583
	+PotEng = -3982.1347 E_bond = 0.6092 E_angle = 2.5665
	+E_dihed = 1.4227 E_impro = 0.0000 E_vdwl = 724.6514
	+E_coul = 14800.7086 E_long = -19512.0931 Press = -949.8543
	+Volume = 11157.4241
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 1.09002 5.52064e-07
	- 4 0.945022 0
	- 5 1.00002 3.80324e-06
	- 6 109.47 0.000402585
	----------------- Step 1815000 ----- CPU = 4986.2268 (sec) ----------------
	-TotEng = -3362.5157 KinEng = 627.4097 Temp = 289.6555
	-PotEng = -3989.9255 E_bond = 2.0915 E_angle = 4.5698
	-E_dihed = 0.0949 E_impro = 0.0000 E_vdwl = 753.5502
	-E_coul = 14672.3246 E_long = -19422.5564 Press = -923.9589
	-Volume = 11281.8652
	+ 2 1.08991 9.7506e-07
	+ 4 0.944919 0
	+ 5 0.999915 4.12247e-06
	+ 6 109.47 0.000369308
	+---------------- Step 1815000 ----- CPU = 6043.8663 (sec) ----------------
	+TotEng = -3334.2385 KinEng = 663.6389 Temp = 306.3813
	+PotEng = -3997.8774 E_bond = 0.1043 E_angle = 3.9315
	+E_dihed = 0.9728 E_impro = 0.0000 E_vdwl = 802.1289
	+E_coul = 14707.5280 E_long = -19512.5429 Press = 811.0911
	+Volume = 10847.6467
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 1.08999 8.96597e-07
	- 4 0.944993 0
	- 5 0.999992 5.05561e-06
	- 6 109.47 0.000468393
	----------------- Step 1820000 ----- CPU = 5000.0837 (sec) ----------------
	-TotEng = -3349.6202 KinEng = 638.7868 Temp = 294.9079
	-PotEng = -3988.4070 E_bond = 0.4631 E_angle = 6.2081
	-E_dihed = 0.6769 E_impro = 0.0000 E_vdwl = 772.7363
	-E_coul = 14658.3520 E_long = -19426.8434 Press = 88.7150
	-Volume = 10829.3780
	+ 2 1.08986 1.27823e-06
	+ 4 0.94488 0
	+ 5 0.999874 5.96343e-06
	+ 6 109.47 0.000482001
	+---------------- Step 1820000 ----- CPU = 6060.9740 (sec) ----------------
	+TotEng = -3287.0352 KinEng = 683.8351 Temp = 315.7053
	+PotEng = -3970.8703 E_bond = 0.0209 E_angle = 4.0541
	+E_dihed = 0.7891 E_impro = 0.0000 E_vdwl = 756.6203
	+E_coul = 14775.3061 E_long = -19507.6608 Press = 0.1638
	+Volume = 10917.6258
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 1.08997 5.34059e-07
	- 4 0.944972 0
	- 5 0.999972 5.76131e-06
	- 6 109.47 0.000498426
	----------------- Step 1825000 ----- CPU = 5014.1451 (sec) ----------------
	-TotEng = -3376.2193 KinEng = 636.5310 Temp = 293.8665
	-PotEng = -4012.7503 E_bond = 0.0560 E_angle = 4.8036
	-E_dihed = 3.0690 E_impro = 0.0000 E_vdwl = 791.5184
	-E_coul = 14610.9242 E_long = -19423.1214 Press = 184.5119
	-Volume = 10966.7497
	+ 2 1.09003 1.01367e-06
	+ 4 0.945027 0
	+ 5 1.00003 7.29969e-06
	+ 6 109.47 0.000509151
	+---------------- Step 1825000 ----- CPU = 6077.9933 (sec) ----------------
	+TotEng = -3336.6244 KinEng = 661.7187 Temp = 305.4948
	+PotEng = -3998.3430 E_bond = 1.0313 E_angle = 3.5405
	+E_dihed = 0.1214 E_impro = 0.0000 E_vdwl = 784.8466
	+E_coul = 14723.1674 E_long = -19511.0503 Press = 604.1980
	+Volume = 10812.1843
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 1.08993 5.70478e-06
	- 4 0.944943 0
	- 5 0.999938 7.15783e-06
	- 6 109.47 0.00058598
	----------------- Step 1830000 ----- CPU = 5028.3704 (sec) ----------------
	-TotEng = -3320.6317 KinEng = 662.3484 Temp = 305.7855
	-PotEng = -3982.9801 E_bond = 0.9874 E_angle = 3.7553
	-E_dihed = 0.8931 E_impro = 0.0000 E_vdwl = 802.1338
	-E_coul = 14631.9278 E_long = -19422.6776 Press = 951.1255
	-Volume = 11053.8589
	+ 2 1.08999 1.05375e-06
	+ 4 0.944989 0
	+ 5 0.99999 6.47387e-06
	+ 6 109.47 0.000508737
	+---------------- Step 1830000 ----- CPU = 6095.1329 (sec) ----------------
	+TotEng = -3388.4947 KinEng = 603.9320 Temp = 278.8165
	+PotEng = -3992.4267 E_bond = 0.4935 E_angle = 2.8864
	+E_dihed = 0.8171 E_impro = 0.0000 E_vdwl = 779.1878
	+E_coul = 14734.6825 E_long = -19510.4941 Press = -270.9553
	+Volume = 11233.2540
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 1.08993 2.30438e-06
	- 4 0.944942 0
	- 5 0.999939 1.05839e-05
	- 6 109.47 0.000837426
	----------------- Step 1835000 ----- CPU = 5041.9461 (sec) ----------------
	-TotEng = -3341.6892 KinEng = 658.5508 Temp = 304.0323
	-PotEng = -4000.2400 E_bond = 0.2857 E_angle = 7.5793
	-E_dihed = 0.7974 E_impro = 0.0000 E_vdwl = 822.7000
	-E_coul = 14591.1004 E_long = -19422.7028 Press = 1225.8156
	-Volume = 10731.1644
	+ 2 1.09005 4.14968e-06
	+ 4 0.945048 0
	+ 5 1.00005 1.27391e-05
	+ 6 109.47 0.000759367
	+---------------- Step 1835000 ----- CPU = 6112.2847 (sec) ----------------
	+TotEng = -3402.1123 KinEng = 645.3450 Temp = 297.9356
	+PotEng = -4047.4572 E_bond = 0.1374 E_angle = 6.1717
	+E_dihed = 0.2858 E_impro = 0.0000 E_vdwl = 762.4949
	+E_coul = 14696.7745 E_long = -19513.3215 Press = -408.1644
	+Volume = 10921.4874
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 1.09 3.96389e-06
	- 4 0.945001 0
	- 5 1 7.65897e-06
	- 6 109.47 0.000732716
	----------------- Step 1840000 ----- CPU = 5055.9947 (sec) ----------------
	-TotEng = -3285.9300 KinEng = 680.4256 Temp = 314.1312
	-PotEng = -3966.3556 E_bond = 0.1598 E_angle = 7.4838
	-E_dihed = 0.4599 E_impro = 0.0000 E_vdwl = 739.5167
	-E_coul = 14706.7392 E_long = -19420.7149 Press = -446.3222
	-Volume = 11021.9521
	+ 2 1.08991 4.23329e-06
	+ 4 0.944923 0
	+ 5 0.999916 1.73263e-05
	+ 6 109.47 0.00136795
	+---------------- Step 1840000 ----- CPU = 6129.2398 (sec) ----------------
	+TotEng = -3349.9983 KinEng = 631.7414 Temp = 291.6552
	+PotEng = -3981.7397 E_bond = 0.7362 E_angle = 2.3886
	+E_dihed = 1.1886 E_impro = 0.0000 E_vdwl = 741.9361
	+E_coul = 14782.0382 E_long = -19510.0275 Press = -872.0242
	+Volume = 11124.9156
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 1.08992 1.02723e-06
	- 4 0.944928 0
	- 5 0.999925 5.03168e-06
	- 6 109.47 0.000495268
	----------------- Step 1845000 ----- CPU = 5069.8506 (sec) ----------------
	-TotEng = -3388.7881 KinEng = 641.9259 Temp = 296.3571
	-PotEng = -4030.7140 E_bond = 0.6237 E_angle = 4.5380
	-E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 781.4400
	-E_coul = 14608.4198 E_long = -19425.8860 Press = -78.1860
	-Volume = 11007.9806
	+ 2 1.08996 2.48701e-06
	+ 4 0.944962 0
	+ 5 0.999961 1.01657e-05
	+ 6 109.47 0.000910341
	+---------------- Step 1845000 ----- CPU = 6146.0604 (sec) ----------------
	+TotEng = -3315.4353 KinEng = 674.5803 Temp = 311.4326
	+PotEng = -3990.0156 E_bond = 0.4535 E_angle = 3.8574
	+E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 765.3198
	+E_coul = 14753.4322 E_long = -19513.7223 Press = -85.1221
	+Volume = 10954.1768
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 1.09007 4.884e-06
	- 4 0.945056 0
	- 5 1.00006 1.38875e-05
	- 6 109.47 0.00118625
	----------------- Step 1850000 ----- CPU = 5083.9280 (sec) ----------------
	-TotEng = -3307.1207 KinEng = 677.0276 Temp = 312.5625
	-PotEng = -3984.1483 E_bond = 0.0025 E_angle = 5.8550
	-E_dihed = 0.9541 E_impro = 0.0000 E_vdwl = 698.5980
	-E_coul = 14735.1586 E_long = -19424.7165 Press = -1290.5841
	-Volume = 10990.1444
	+ 2 1.08996 2.42457e-06
	+ 4 0.944967 0
	+ 5 0.999965 8.34447e-06
	+ 6 109.47 0.000690861
	+---------------- Step 1850000 ----- CPU = 6162.7180 (sec) ----------------
	+TotEng = -3360.8553 KinEng = 664.5701 Temp = 306.8113
	+PotEng = -4025.4255 E_bond = 0.2054 E_angle = 4.7548
	+E_dihed = 0.2668 E_impro = 0.0000 E_vdwl = 781.0175
	+E_coul = 14697.5638 E_long = -19509.2337 Press = 143.2742
	+Volume = 10846.6688
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 1.09002 7.36901e-07
	- 4 0.945014 0
	- 5 1.00002 5.26151e-06
	- 6 109.47 0.000410822
	----------------- Step 1855000 ----- CPU = 5097.7468 (sec) ----------------
	-TotEng = -3327.3049 KinEng = 610.1614 Temp = 281.6924
	-PotEng = -3937.4663 E_bond = 0.8799 E_angle = 5.9500
	-E_dihed = 1.2356 E_impro = 0.0000 E_vdwl = 690.7662
	-E_coul = 14788.9480 E_long = -19425.2460 Press = -1370.0468
	-Volume = 11284.9312
	+ 2 1.08998 2.08669e-06
	+ 4 0.944981 0
	+ 5 0.99998 8.32655e-06
	+ 6 109.47 0.000623304
	+---------------- Step 1855000 ----- CPU = 6179.7565 (sec) ----------------
	+TotEng = -3389.6775 KinEng = 638.3948 Temp = 294.7269
	+PotEng = -4028.0723 E_bond = 0.9073 E_angle = 4.4354
	+E_dihed = 1.0048 E_impro = 0.0000 E_vdwl = 773.6489
	+E_coul = 14702.7564 E_long = -19510.8253 Press = -401.3632
	+Volume = 11036.7306
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 1.09005 2.18777e-07
	- 4 0.945043 0
	- 5 1.00005 4.01706e-06
	- 6 109.47 0.000378364
	----------------- Step 1860000 ----- CPU = 5111.7408 (sec) ----------------
	-TotEng = -3289.4396 KinEng = 669.1160 Temp = 308.9100
	-PotEng = -3958.5556 E_bond = 0.5322 E_angle = 3.5558
	-E_dihed = 1.4057 E_impro = 0.0000 E_vdwl = 731.9649
	-E_coul = 14726.7685 E_long = -19422.7828 Press = -418.0287
	-Volume = 11023.4367
	+ 2 1.09004 1.58933e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.02242e-06
	+ 6 109.47 0.000661737
	+---------------- Step 1860000 ----- CPU = 6196.7692 (sec) ----------------
	+TotEng = -3326.7596 KinEng = 684.0751 Temp = 315.8161
	+PotEng = -4010.8347 E_bond = 1.5424 E_angle = 1.9571
	+E_dihed = 1.4206 E_impro = 0.0000 E_vdwl = 716.9011
	+E_coul = 14779.3941 E_long = -19512.0500 Press = -880.8201
	+Volume = 10904.3854
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 1.09004 2.13907e-06
	- 4 0.945033 0
	- 5 1.00003 1.07812e-05
	- 6 109.47 0.000965064
	----------------- Step 1865000 ----- CPU = 5125.6163 (sec) ----------------
	-TotEng = -3378.5909 KinEng = 660.4340 Temp = 304.9017
	-PotEng = -4039.0249 E_bond = 2.1928 E_angle = 6.9435
	-E_dihed = 0.1645 E_impro = 0.0000 E_vdwl = 740.8126
	-E_coul = 14634.4531 E_long = -19423.5915 Press = -515.6780
	-Volume = 10852.5147
	+ 2 1.08999 1.42924e-06
	+ 4 0.944994 0
	+ 5 0.999995 4.75534e-06
	+ 6 109.47 0.000445128
	+---------------- Step 1865000 ----- CPU = 6213.9120 (sec) ----------------
	+TotEng = -3330.2333 KinEng = 646.4032 Temp = 298.4241
	+PotEng = -3976.6365 E_bond = 1.0941 E_angle = 4.0137
	+E_dihed = 0.9160 E_impro = 0.0000 E_vdwl = 806.0393
	+E_coul = 14723.6556 E_long = -19512.3552 Press = 1187.2926
	+Volume = 10732.5845
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 1.0901 2.09599e-06
	- 4 0.945091 0
	- 5 1.00009 7.00528e-06
	- 6 109.47 0.000563574
	----------------- Step 1870000 ----- CPU = 5139.1784 (sec) ----------------
	-TotEng = -3294.0767 KinEng = 660.8521 Temp = 305.0948
	-PotEng = -3954.9288 E_bond = 0.2115 E_angle = 2.7224
	-E_dihed = 0.8714 E_impro = 0.0000 E_vdwl = 707.8533
	-E_coul = 14755.8541 E_long = -19422.4415 Press = -1121.9761
	-Volume = 11234.0764
	+ 2 1.09007 1.77836e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.33082e-06
	+ 6 109.47 0.000602247
	+---------------- Step 1870000 ----- CPU = 6230.8315 (sec) ----------------
	+TotEng = -3333.6995 KinEng = 638.0045 Temp = 294.5467
	+PotEng = -3971.7039 E_bond = 0.4605 E_angle = 2.3505
	+E_dihed = 0.3200 E_impro = 0.0000 E_vdwl = 810.5625
	+E_coul = 14722.5830 E_long = -19507.9805 Press = 1108.5871
	+Volume = 10947.1695
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 1.0899 8.92928e-08
	- 4 0.94491 0
	- 5 0.999906 3.94563e-06
	- 6 109.47 0.000385046
	----------------- Step 1875000 ----- CPU = 5153.1798 (sec) ----------------
	-TotEng = -3362.0302 KinEng = 666.3050 Temp = 307.6122
	-PotEng = -4028.3352 E_bond = 0.1099 E_angle = 5.3746
	-E_dihed = 0.0826 E_impro = 0.0000 E_vdwl = 776.1057
	-E_coul = 14611.3116 E_long = -19421.3196 Press = -44.9902
	-Volume = 10915.4809
	+ 2 1.08992 5.12634e-07
	+ 4 0.944933 0
	+ 5 0.99993 4.14764e-06
	+ 6 109.47 0.000363176
	+---------------- Step 1875000 ----- CPU = 6248.1082 (sec) ----------------
	+TotEng = -3413.0209 KinEng = 623.0621 Temp = 287.6483
	+PotEng = -4036.0830 E_bond = 0.4842 E_angle = 2.7504
	+E_dihed = 0.5622 E_impro = 0.0000 E_vdwl = 800.9328
	+E_coul = 14670.2781 E_long = -19511.0908 Press = 251.5897
	+Volume = 11076.2156
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 1.08993 1.2841e-06
	- 4 0.94494 0
	- 5 0.999937 6.81643e-06
	- 6 109.47 0.000607359
	----------------- Step 1880000 ----- CPU = 5166.2919 (sec) ----------------
	-TotEng = -3348.8034 KinEng = 651.5605 Temp = 300.8051
	-PotEng = -4000.3639 E_bond = 2.0243 E_angle = 3.4790
	-E_dihed = 0.6586 E_impro = 0.0000 E_vdwl = 722.1367
	-E_coul = 14697.2024 E_long = -19425.8650 Press = -1211.5954
	-Volume = 11297.3947
	+ 2 1.08986 4.19538e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.75864e-06
	+ 6 109.47 0.000545248
	+---------------- Step 1880000 ----- CPU = 6263.6869 (sec) ----------------
	+TotEng = -3342.6503 KinEng = 657.0358 Temp = 303.3329
	+PotEng = -3999.6862 E_bond = 0.2127 E_angle = 2.4129
	+E_dihed = 0.2307 E_impro = 0.0000 E_vdwl = 758.3671
	+E_coul = 14751.6229 E_long = -19512.5324 Press = -203.4720
	+Volume = 11029.0598
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 1.09001 1.24497e-06
	- 4 0.945012 0
	- 5 1.00001 6.03664e-06
	- 6 109.47 0.000553929
	----------------- Step 1885000 ----- CPU = 5179.4013 (sec) ----------------
	-TotEng = -3422.8706 KinEng = 621.6503 Temp = 286.9965
	-PotEng = -4044.5209 E_bond = 1.2914 E_angle = 2.5118
	-E_dihed = 0.4490 E_impro = 0.0000 E_vdwl = 808.9533
	-E_coul = 14563.5577 E_long = -19421.2841 Press = 412.7113
	-Volume = 10933.7155
	+ 2 1.09011 3.55543e-08
	+ 4 0.945092 0
	+ 5 1.0001 3.42239e-06
	+ 6 109.47 0.000346806
	+---------------- Step 1885000 ----- CPU = 6279.2386 (sec) ----------------
	+TotEng = -3345.8401 KinEng = 653.7697 Temp = 301.8250
	+PotEng = -3999.6098 E_bond = 0.9297 E_angle = 4.2092
	+E_dihed = 0.2509 E_impro = 0.0000 E_vdwl = 750.4711
	+E_coul = 14756.7356 E_long = -19512.2064 Press = -157.6544
	+Volume = 10894.8150
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 1.08991 1.47411e-06
	- 4 0.944925 0
	- 5 0.999922 6.77883e-06
	- 6 109.47 0.000529634
	----------------- Step 1890000 ----- CPU = 5192.3625 (sec) ----------------
	-TotEng = -3273.6897 KinEng = 645.3997 Temp = 297.9609
	-PotEng = -3919.0894 E_bond = 0.2365 E_angle = 3.2350
	-E_dihed = 0.2700 E_impro = 0.0000 E_vdwl = 779.1071
	-E_coul = 14719.3276 E_long = -19421.2656 Press = 161.9580
	-Volume = 11408.8283
	+ 2 1.09 2.95717e-07
	+ 4 0.945002 0
	+ 5 1 4.66319e-06
	+ 6 109.47 0.000412476
	+---------------- Step 1890000 ----- CPU = 6294.7359 (sec) ----------------
	+TotEng = -3268.0542 KinEng = 681.0696 Temp = 314.4285
	+PotEng = -3949.1238 E_bond = 0.8175 E_angle = 2.9030
	+E_dihed = 1.2326 E_impro = 0.0000 E_vdwl = 726.3924
	+E_coul = 14831.3204 E_long = -19511.7897 Press = -663.9049
	+Volume = 11061.6548
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 1.08998 2.80525e-06
	- 4 0.944984 0
	- 5 0.999985 6.35256e-06
	- 6 109.47 0.000628314
	----------------- Step 1895000 ----- CPU = 5205.3701 (sec) ----------------
	-TotEng = -3409.7227 KinEng = 603.8376 Temp = 278.7729
	-PotEng = -4013.5603 E_bond = 0.9953 E_angle = 2.1969
	-E_dihed = 0.9990 E_impro = 0.0000 E_vdwl = 781.9305
	-E_coul = 14627.5933 E_long = -19427.2753 Press = -148.1871
	-Volume = 11003.8655
	+ 2 1.08995 8.0852e-07
	+ 4 0.94496 0
	+ 5 0.999958 6.48099e-06
	+ 6 109.47 0.000541785
	+---------------- Step 1895000 ----- CPU = 6310.2056 (sec) ----------------
	+TotEng = -3367.4580 KinEng = 663.3756 Temp = 306.2598
	+PotEng = -4030.8336 E_bond = 0.0406 E_angle = 2.0757
	+E_dihed = 0.1996 E_impro = 0.0000 E_vdwl = 714.3061
	+E_coul = 14764.0315 E_long = -19511.4871 Press = -1083.3810
	+Volume = 10834.7001
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 1.08996 6.2215e-07
	- 4 0.944964 0
	- 5 0.999963 4.56047e-06
	- 6 109.47 0.000492872
	----------------- Step 1900000 ----- CPU = 5217.8903 (sec) ----------------
	-TotEng = -3304.7092 KinEng = 662.0358 Temp = 305.6412
	-PotEng = -3966.7449 E_bond = 0.1910 E_angle = 2.9564
	-E_dihed = 0.5640 E_impro = 0.0000 E_vdwl = 721.6377
	-E_coul = 14731.5873 E_long = -19423.6814 Press = -776.7063
	-Volume = 11034.0912
	+ 2 1.09008 2.05204e-06
	+ 4 0.945065 0
	+ 5 1.00007 7.57725e-06
	+ 6 109.47 0.000946941
	+---------------- Step 1900000 ----- CPU = 6325.9602 (sec) ----------------
	+TotEng = -3390.3579 KinEng = 612.4367 Temp = 282.7429
	+PotEng = -4002.7946 E_bond = 2.1644 E_angle = 1.9514
	+E_dihed = 0.8372 E_impro = 0.0000 E_vdwl = 775.9001
	+E_coul = 14729.5018 E_long = -19513.1494 Press = -63.5644
	+Volume = 10945.8378
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 1.0901 9.46898e-07
	- 4 0.945085 0
	- 5 1.00009 4.2982e-06
	- 6 109.47 0.000379604
	----------------- Step 1905000 ----- CPU = 5231.8232 (sec) ----------------
	-TotEng = -3366.0122 KinEng = 639.7229 Temp = 295.3400
	-PotEng = -4005.7351 E_bond = 2.2205 E_angle = 3.3626
	-E_dihed = 0.5879 E_impro = 0.0000 E_vdwl = 775.9478
	-E_coul = 14633.6955 E_long = -19421.5494 Press = 119.1311
	-Volume = 11072.9100
	+ 2 1.09004 9.4131e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.21267e-06
	+ 6 109.47 0.00045403
	+---------------- Step 1905000 ----- CPU = 6342.6572 (sec) ----------------
	+TotEng = -3369.6338 KinEng = 646.6652 Temp = 298.5451
	+PotEng = -4016.2990 E_bond = 0.3056 E_angle = 1.0813
	+E_dihed = 0.6573 E_impro = 0.0000 E_vdwl = 772.8842
	+E_coul = 14721.7761 E_long = -19513.0035 Press = 151.7364
	+Volume = 10835.2641
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 1.09002 5.95886e-07
	- 4 0.945015 0
	- 5 1.00002 4.00846e-06
	- 6 109.47 0.000443833
	----------------- Step 1910000 ----- CPU = 5245.9771 (sec) ----------------
	-TotEng = -3319.9370 KinEng = 645.5841 Temp = 298.0460
	-PotEng = -3965.5212 E_bond = 1.4409 E_angle = 4.6373
	-E_dihed = 1.3808 E_impro = 0.0000 E_vdwl = 813.8752
	-E_coul = 14634.7342 E_long = -19421.5896 Press = 554.9007
	-Volume = 11168.4796
	+ 2 1.09005 1.00007e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.58951e-06
	+ 6 109.47 0.00053268
	+---------------- Step 1910000 ----- CPU = 6359.3657 (sec) ----------------
	+TotEng = -3390.2411 KinEng = 649.8936 Temp = 300.0355
	+PotEng = -4040.1347 E_bond = 0.9579 E_angle = 3.7232
	+E_dihed = 0.3167 E_impro = 0.0000 E_vdwl = 728.8780
	+E_coul = 14737.0575 E_long = -19511.0679 Press = -1359.1274
	+Volume = 11103.6002
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 1.09006 4.82187e-06
	- 4 0.945056 0
	- 5 1.00006 9.05176e-06
	- 6 109.47 0.0007569
	----------------- Step 1915000 ----- CPU = 5260.2388 (sec) ----------------
	-TotEng = -3290.0137 KinEng = 671.0427 Temp = 309.7994
	-PotEng = -3961.0564 E_bond = 0.0919 E_angle = 6.2332
	-E_dihed = 0.1689 E_impro = 0.0000 E_vdwl = 770.6510
	-E_coul = 14684.3328 E_long = -19422.5343 Press = 208.2657
	-Volume = 10990.7730
	+ 2 1.08986 8.94922e-07
	+ 4 0.944878 0
	+ 5 0.999873 4.67114e-06
	+ 6 109.47 0.000420519
	+---------------- Step 1915000 ----- CPU = 6376.1927 (sec) ----------------
	+TotEng = -3318.3936 KinEng = 641.4667 Temp = 296.1451
	+PotEng = -3959.8604 E_bond = 0.3880 E_angle = 1.9104
	+E_dihed = 1.0954 E_impro = 0.0000 E_vdwl = 793.4530
	+E_coul = 14754.3119 E_long = -19511.0191 Press = 957.1988
	+Volume = 10855.7052
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 1.09009 4.96494e-07
	- 4 0.945079 0
	- 5 1.00009 5.78421e-06
	- 6 109.47 0.000530957
	----------------- Step 1920000 ----- CPU = 5275.2325 (sec) ----------------
	-TotEng = -3418.7956 KinEng = 618.2946 Temp = 285.4473
	-PotEng = -4037.0901 E_bond = 0.7236 E_angle = 1.9577
	-E_dihed = 0.7899 E_impro = 0.0000 E_vdwl = 688.3170
	-E_coul = 14695.2039 E_long = -19424.0822 Press = -1646.6395
	-Volume = 10934.9676
	+ 2 1.09002 2.36816e-06
	+ 4 0.945017 0
	+ 5 1.00002 9.87474e-06
	+ 6 109.47 0.000830717
	+---------------- Step 1920000 ----- CPU = 6393.2377 (sec) ----------------
	+TotEng = -3340.3835 KinEng = 639.6087 Temp = 295.2874
	+PotEng = -3979.9923 E_bond = 0.5550 E_angle = 4.1923
	+E_dihed = 0.1355 E_impro = 0.0000 E_vdwl = 825.4439
	+E_coul = 14703.7240 E_long = -19514.0429 Press = 1306.9406
	+Volume = 11083.0536
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 1.08991 4.49104e-07
	- 4 0.944925 0
	- 5 0.999921 3.58044e-06
	- 6 109.47 0.000358898
	----------------- Step 1925000 ----- CPU = 5289.6147 (sec) ----------------
	-TotEng = -3383.6803 KinEng = 637.1948 Temp = 294.1729
	-PotEng = -4020.8751 E_bond = 0.2759 E_angle = 4.3706
	-E_dihed = 1.9298 E_impro = 0.0000 E_vdwl = 731.1651
	-E_coul = 14666.4646 E_long = -19425.0812 Press = -1146.1448
	-Volume = 11017.0393
	+ 2 1.08996 2.84609e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.5484e-05
	+ 6 109.47 0.00168325
	+---------------- Step 1925000 ----- CPU = 6410.3925 (sec) ----------------
	+TotEng = -3408.3755 KinEng = 605.9272 Temp = 279.7377
	+PotEng = -4014.3027 E_bond = 0.2723 E_angle = 1.5951
	+E_dihed = 0.1231 E_impro = 0.0000 E_vdwl = 780.1005
	+E_coul = 14716.4330 E_long = -19512.8268 Press = -191.3898
	+Volume = 11027.1794
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 1.09008 1.71112e-06
	- 4 0.945067 0
	- 5 1.00007 6.67831e-06
	- 6 109.47 0.00057928
	----------------- Step 1930000 ----- CPU = 5303.3432 (sec) ----------------
	-TotEng = -3369.5422 KinEng = 614.9089 Temp = 283.8842
	-PotEng = -3984.4511 E_bond = 0.2973 E_angle = 4.5542
	-E_dihed = 0.4362 E_impro = 0.0000 E_vdwl = 767.5895
	-E_coul = 14664.0924 E_long = -19421.4207 Press = -18.8793
	-Volume = 10871.2730
	+ 2 1.09 1.93513e-07
	+ 4 0.944996 0
	+ 5 0.999997 4.737e-06
	+ 6 109.47 0.000332225
	+---------------- Step 1930000 ----- CPU = 6427.4155 (sec) ----------------
	+TotEng = -3419.7283 KinEng = 638.6684 Temp = 294.8532
	+PotEng = -4058.3967 E_bond = 0.0563 E_angle = 4.1818
	+E_dihed = 0.3166 E_impro = 0.0000 E_vdwl = 762.9103
	+E_coul = 14688.2645 E_long = -19514.1261 Press = -764.3229
	+Volume = 10983.5402
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 1.09 2.3853e-06
	- 4 0.945004 0
	- 5 1 8.06511e-06
	- 6 109.47 0.000672762
	----------------- Step 1935000 ----- CPU = 5317.2356 (sec) ----------------
	-TotEng = -3381.6029 KinEng = 616.3193 Temp = 284.5354
	-PotEng = -3997.9222 E_bond = 0.5289 E_angle = 6.7393
	-E_dihed = 0.7146 E_impro = 0.0000 E_vdwl = 728.9273
	-E_coul = 14687.6547 E_long = -19422.4871 Press = -424.9622
	-Volume = 10756.6054
	+ 2 1.08996 5.27161e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.62967e-06
	+ 6 109.47 0.000447952
	+---------------- Step 1935000 ----- CPU = 6444.0931 (sec) ----------------
	+TotEng = -3337.8367 KinEng = 649.3621 Temp = 299.7902
	+PotEng = -3987.1988 E_bond = 0.2550 E_angle = 4.3441
	+E_dihed = 0.7617 E_impro = 0.0000 E_vdwl = 770.5168
	+E_coul = 14749.4709 E_long = -19512.5473 Press = -211.7633
	+Volume = 11188.0503
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 1.08995 4.35783e-07
	- 4 0.944958 0
	- 5 0.999957 4.97426e-06
	- 6 109.47 0.000411965
	----------------- Step 1940000 ----- CPU = 5330.8963 (sec) ----------------
	-TotEng = -3406.4791 KinEng = 645.3686 Temp = 297.9465
	-PotEng = -4051.8477 E_bond = 0.6551 E_angle = 4.2076
	-E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 772.6187
	-E_coul = 14593.7602 E_long = -19424.1954 Press = -508.3684
	-Volume = 10996.3149
	+ 2 1.08997 2.01781e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.27798e-06
	+ 6 109.47 0.00058318
	+---------------- Step 1940000 ----- CPU = 6460.6707 (sec) ----------------
	+TotEng = -3378.7966 KinEng = 636.2137 Temp = 293.7199
	+PotEng = -4015.0102 E_bond = 0.1592 E_angle = 4.9828
	+E_dihed = 0.4262 E_impro = 0.0000 E_vdwl = 788.4836
	+E_coul = 14702.8648 E_long = -19511.9268 Press = -19.0946
	+Volume = 11077.8809
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 1.08987 1.48054e-07
	- 4 0.944883 0
	- 5 0.999877 4.0558e-06
	- 6 109.47 0.000378973
	----------------- Step 1945000 ----- CPU = 5344.6593 (sec) ----------------
	-TotEng = -3316.7861 KinEng = 639.7143 Temp = 295.3361
	-PotEng = -3956.5004 E_bond = 1.3423 E_angle = 5.3290
	-E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 866.1480
	-E_coul = 14595.0222 E_long = -19424.6989 Press = 2194.1924
	-Volume = 11016.7259
	+ 2 1.09002 1.4701e-06
	+ 4 0.945013 0
	+ 5 1.00001 8.886e-06
	+ 6 109.47 0.00111802
	+---------------- Step 1945000 ----- CPU = 6477.7333 (sec) ----------------
	+TotEng = -3420.2031 KinEng = 654.1661 Temp = 302.0080
	+PotEng = -4074.3692 E_bond = 0.4580 E_angle = 2.9935
	+E_dihed = 0.9754 E_impro = 0.0000 E_vdwl = 762.7256
	+E_coul = 14669.1270 E_long = -19510.6487 Press = -469.8140
	+Volume = 10814.9971
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 1.09011 8.28978e-07
	- 4 0.945092 0
	- 5 1.0001 5.55173e-06
	- 6 109.47 0.000581956
	----------------- Step 1950000 ----- CPU = 5358.3491 (sec) ----------------
	-TotEng = -3311.0177 KinEng = 664.3533 Temp = 306.7111
	-PotEng = -3975.3709 E_bond = 0.1540 E_angle = 3.1630
	-E_dihed = 0.2002 E_impro = 0.0000 E_vdwl = 737.9107
	-E_coul = 14706.9018 E_long = -19423.7006 Press = -752.5286
	-Volume = 11173.0250
	+ 2 1.09014 7.30325e-07
	+ 4 0.945123 0
	+ 5 1.00013 6.33701e-06
	+ 6 109.47 0.000612406
	+---------------- Step 1950000 ----- CPU = 6495.0977 (sec) ----------------
	+TotEng = -3376.7629 KinEng = 609.0875 Temp = 281.1966
	+PotEng = -3985.8504 E_bond = 0.1761 E_angle = 3.7016
	+E_dihed = 1.3416 E_impro = 0.0000 E_vdwl = 770.6387
	+E_coul = 14749.8028 E_long = -19511.5112 Press = 278.8013
	+Volume = 10968.6569
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 1.08992 5.27888e-07
	- 4 0.944928 0
	- 5 0.999925 7.43309e-06
	- 6 109.47 0.000612615
	----------------- Step 1955000 ----- CPU = 5371.9843 (sec) ----------------
	-TotEng = -3364.3053 KinEng = 645.8462 Temp = 298.1670
	-PotEng = -4010.1515 E_bond = 0.3351 E_angle = 4.9303
	-E_dihed = 0.0724 E_impro = 0.0000 E_vdwl = 745.1266
	-E_coul = 14661.8221 E_long = -19422.4381 Press = -279.5236
	-Volume = 10790.4092
	+ 2 1.08998 1.48468e-07
	+ 4 0.94498 0
	+ 5 0.99998 3.73217e-06
	+ 6 109.47 0.000480051
	+---------------- Step 1955000 ----- CPU = 6512.9392 (sec) ----------------
	+TotEng = -3321.0039 KinEng = 633.0808 Temp = 292.2736
	+PotEng = -3954.0847 E_bond = 3.6844 E_angle = 3.4744
	+E_dihed = 1.1021 E_impro = 0.0000 E_vdwl = 777.4326
	+E_coul = 14772.2736 E_long = -19512.0517 Press = 693.4869
	+Volume = 10789.0521
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 1.08999 1.7477e-06
	- 4 0.944987 0
	- 5 0.999988 7.61527e-06
	- 6 109.47 0.0009979
	----------------- Step 1960000 ----- CPU = 5385.5257 (sec) ----------------
	-TotEng = -3414.2004 KinEng = 637.5720 Temp = 294.3471
	-PotEng = -4051.7724 E_bond = 0.2195 E_angle = 4.4358
	-E_dihed = 0.5830 E_impro = 0.0000 E_vdwl = 793.8413
	-E_coul = 14572.9382 E_long = -19423.7901 Press = 200.3234
	-Volume = 10849.2982
	+ 2 1.0901 4.99726e-07
	+ 4 0.945085 0
	+ 5 1.00009 5.57919e-06
	+ 6 109.47 0.000495648
	+---------------- Step 1960000 ----- CPU = 6530.2275 (sec) ----------------
	+TotEng = -3318.7492 KinEng = 662.6386 Temp = 305.9195
	+PotEng = -3981.3878 E_bond = 1.2305 E_angle = 3.5560
	+E_dihed = 0.2364 E_impro = 0.0000 E_vdwl = 724.0190
	+E_coul = 14802.3309 E_long = -19512.7606 Press = -404.7056
	+Volume = 10701.8092
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 1.09003 9.39883e-07
	- 4 0.945026 0
	- 5 1.00003 4.89132e-06
	- 6 109.47 0.000428207
	----------------- Step 1965000 ----- CPU = 5399.0539 (sec) ----------------
	-TotEng = -3334.4190 KinEng = 664.2273 Temp = 306.6530
	-PotEng = -3998.6463 E_bond = 0.9156 E_angle = 4.4304
	-E_dihed = 0.8246 E_impro = 0.0000 E_vdwl = 702.9812
	-E_coul = 14714.9457 E_long = -19422.7437 Press = -1453.4084
	-Volume = 11079.5111
	+ 2 1.08997 3.07324e-06
	+ 4 0.944976 0
	+ 5 0.999978 1.3546e-05
	+ 6 109.47 0.00129362
	+---------------- Step 1965000 ----- CPU = 6547.5034 (sec) ----------------
	+TotEng = -3413.0454 KinEng = 616.8794 Temp = 284.7939
	+PotEng = -4029.9248 E_bond = 0.2306 E_angle = 3.9826
	+E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 747.9056
	+E_coul = 14730.9453 E_long = -19513.2853 Press = -408.2787
	+Volume = 10741.5262
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 1.09007 2.15523e-06
	- 4 0.94506 0
	- 5 1.00006 5.97542e-06
	- 6 109.47 0.000582416
	----------------- Step 1970000 ----- CPU = 5412.5262 (sec) ----------------
	-TotEng = -3325.0856 KinEng = 654.7613 Temp = 302.2828
	-PotEng = -3979.8469 E_bond = 0.3717 E_angle = 3.0179
	-E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 793.4037
	-E_coul = 14645.5591 E_long = -19423.5167 Press = 348.6165
	-Volume = 11076.7576
	+ 2 1.08989 2.30901e-07
	+ 4 0.944902 0
	+ 5 0.999897 3.26377e-06
	+ 6 109.47 0.00036734
	+---------------- Step 1970000 ----- CPU = 6564.2814 (sec) ----------------
	+TotEng = -3368.4365 KinEng = 638.4154 Temp = 294.7364
	+PotEng = -4006.8519 E_bond = 0.0384 E_angle = 1.6043
	+E_dihed = 0.8572 E_impro = 0.0000 E_vdwl = 798.4551
	+E_coul = 14704.3980 E_long = -19512.2049 Press = 555.7354
	+Volume = 10869.4128
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 1.09 1.49601e-06
	- 4 0.945 9.99201e-16
	- 5 1 9.20185e-06
	- 6 109.47 0.000610378
	----------------- Step 1975000 ----- CPU = 5425.9713 (sec) ----------------
	-TotEng = -3348.7470 KinEng = 651.1684 Temp = 300.6241
	-PotEng = -3999.9153 E_bond = 0.0190 E_angle = 4.6347
	-E_dihed = 0.5396 E_impro = 0.0000 E_vdwl = 764.7474
	-E_coul = 14653.3460 E_long = -19423.2021 Press = -95.0085
	-Volume = 10882.3149
	+ 2 1.0899 1.46704e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.98048e-06
	+ 6 109.47 0.000416649
	+---------------- Step 1975000 ----- CPU = 6581.6027 (sec) ----------------
	+TotEng = -3304.9518 KinEng = 656.5985 Temp = 303.1310
	+PotEng = -3961.5503 E_bond = 0.0219 E_angle = 4.6168
	+E_dihed = 0.9068 E_impro = 0.0000 E_vdwl = 769.1442
	+E_coul = 14776.4159 E_long = -19512.6558 Press = 588.3129
	+Volume = 10732.9053
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 1.08985 2.92251e-07
	- 4 0.944871 0
	- 5 0.999865 3.48439e-06
	- 6 109.47 0.000396597
	----------------- Step 1980000 ----- CPU = 5439.5180 (sec) ----------------
	-TotEng = -3376.1570 KinEng = 639.6217 Temp = 295.2933
	-PotEng = -4015.7787 E_bond = 0.5938 E_angle = 5.6319
	-E_dihed = 0.3447 E_impro = 0.0000 E_vdwl = 715.2088
	-E_coul = 14685.7745 E_long = -19423.3323 Press = -1070.5136
	-Volume = 10931.2608
	+ 2 1.0899 1.6323e-06
	+ 4 0.944913 0
	+ 5 0.999909 1.17229e-05
	+ 6 109.47 0.000787998
	+---------------- Step 1980000 ----- CPU = 6598.8563 (sec) ----------------
	+TotEng = -3368.3145 KinEng = 604.7414 Temp = 279.1902
	+PotEng = -3973.0559 E_bond = 2.6222 E_angle = 2.8302
	+E_dihed = 1.4423 E_impro = 0.0000 E_vdwl = 703.2093
	+E_coul = 14828.5242 E_long = -19511.6841 Press = -1196.1222
	+Volume = 11064.7050
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 1.0899 2.37479e-06
	- 4 0.94491 0
	- 5 0.999906 1.48894e-05
	- 6 109.47 0.000774062
	----------------- Step 1985000 ----- CPU = 5452.9844 (sec) ----------------
	-TotEng = -3351.2756 KinEng = 638.1638 Temp = 294.6203
	-PotEng = -3989.4394 E_bond = 0.5502 E_angle = 4.7494
	-E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 747.4945
	-E_coul = 14679.5073 E_long = -19422.2609 Press = -285.1545
	-Volume = 11137.2142
	+ 2 1.08988 1.93539e-06
	+ 4 0.944893 0
	+ 5 0.999887 6.01261e-06
	+ 6 109.47 0.000631023
	+---------------- Step 1985000 ----- CPU = 6615.7149 (sec) ----------------
	+TotEng = -3310.9103 KinEng = 678.9499 Temp = 313.4499
	+PotEng = -3989.8603 E_bond = 0.7019 E_angle = 2.8634
	+E_dihed = 0.5568 E_impro = 0.0000 E_vdwl = 781.9117
	+E_coul = 14736.3696 E_long = -19512.2637 Press = 31.9553
	+Volume = 11046.6706
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 1.09 2.56646e-06
	- 4 0.944998 0
	- 5 0.999999 1.20602e-05
	- 6 109.47 0.0012755
	----------------- Step 1990000 ----- CPU = 5466.8114 (sec) ----------------
	-TotEng = -3370.9439 KinEng = 637.7400 Temp = 294.4246
	-PotEng = -4008.6839 E_bond = 0.1603 E_angle = 6.0094
	-E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 806.3728
	-E_coul = 14602.7456 E_long = -19424.5544 Press = 1022.2951
	-Volume = 10712.8204
	+ 2 1.09002 1.09982e-07
	+ 4 0.945018 0
	+ 5 1.00002 4.45731e-06
	+ 6 109.47 0.000349509
	+---------------- Step 1990000 ----- CPU = 6632.5817 (sec) ----------------
	+TotEng = -3356.8097 KinEng = 638.5644 Temp = 294.8052
	+PotEng = -3995.3741 E_bond = 0.0890 E_angle = 1.6410
	+E_dihed = 0.1482 E_impro = 0.0000 E_vdwl = 733.2787
	+E_coul = 14780.9666 E_long = -19511.4976 Press = -737.9108
	+Volume = 10945.8784
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 1.08999 1.14449e-06
	- 4 0.944987 0
	- 5 0.999987 3.97903e-06
	- 6 109.47 0.000377552
	----------------- Step 1995000 ----- CPU = 5480.8045 (sec) ----------------
	-TotEng = -3288.7209 KinEng = 655.2964 Temp = 302.5298
	-PotEng = -3944.0173 E_bond = 1.5094 E_angle = 4.1012
	-E_dihed = 1.3014 E_impro = 0.0000 E_vdwl = 775.9357
	-E_coul = 14697.4603 E_long = -19424.3253 Press = 36.7501
	-Volume = 11079.9784
	+ 2 1.08979 2.83458e-07
	+ 4 0.944817 0
	+ 5 0.999807 4.15407e-06
	+ 6 109.47 0.000372194
	+---------------- Step 1995000 ----- CPU = 6649.2462 (sec) ----------------
	+TotEng = -3375.8344 KinEng = 624.3968 Temp = 288.2645
	+PotEng = -4000.2312 E_bond = 0.1706 E_angle = 2.2810
	+E_dihed = 1.0771 E_impro = 0.0000 E_vdwl = 801.2163
	+E_coul = 14707.1073 E_long = -19512.0836 Press = 528.0814
	+Volume = 10936.5990
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 1.09005 2.76906e-06
	- 4 0.945048 0
	- 5 1.00005 7.68825e-06
	- 6 109.47 0.000608122
	----------------- Step 2000000 ----- CPU = 5494.8524 (sec) ----------------
	-TotEng = -3354.9202 KinEng = 631.7389 Temp = 291.6541
	-PotEng = -3986.6590 E_bond = 2.6670 E_angle = 3.9323
	-E_dihed = 0.8876 E_impro = 0.0000 E_vdwl = 749.3548
	-E_coul = 14682.6009 E_long = -19426.1016 Press = -575.0228
	-Volume = 11049.2782
	+ 2 1.0899 1.61811e-06
	+ 4 0.944917 0
	+ 5 0.999913 8.89618e-06
	+ 6 109.47 0.000664296
	+---------------- Step 2000000 ----- CPU = 6665.7735 (sec) ----------------
	+TotEng = -3303.5021 KinEng = 668.3174 Temp = 308.5412
	+PotEng = -3971.8194 E_bond = 0.5456 E_angle = 4.1823
	+E_dihed = 1.4825 E_impro = 0.0000 E_vdwl = 754.2972
	+E_coul = 14778.8344 E_long = -19511.1616 Press = -820.8377
	+Volume = 11375.2720
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 1.08998 1.2981e-06
	- 4 0.944981 0
	- 5 0.99998 4.46301e-06
	- 6 109.47 0.00043017
	----------------- Step 2005000 ----- CPU = 5507.5497 (sec) ----------------
	-TotEng = -3372.9921 KinEng = 615.3947 Temp = 284.1085
	-PotEng = -3988.3869 E_bond = 3.2270 E_angle = 3.5460
	-E_dihed = 0.7792 E_impro = 0.0000 E_vdwl = 799.8277
	-E_coul = 14626.6776 E_long = -19422.4443 Press = 766.4347
	-Volume = 10636.0998
	+ 2 1.08992 9.13089e-07
	+ 4 0.944932 0
	+ 5 0.999929 1.08304e-05
	+ 6 109.47 0.000740484
	+---------------- Step 2005000 ----- CPU = 6681.1603 (sec) ----------------
	+TotEng = -3326.6445 KinEng = 656.8381 Temp = 303.2416
	+PotEng = -3983.4826 E_bond = 0.1414 E_angle = 7.0850
	+E_dihed = 1.5248 E_impro = 0.0000 E_vdwl = 763.1925
	+E_coul = 14754.7345 E_long = -19510.1608 Press = -74.5278
	+Volume = 11065.9162
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 1.09006 2.61777e-06
	- 4 0.945048 0
	- 5 1.00005 1.26054e-05
	- 6 109.47 0.00104851
	----------------- Step 2010000 ----- CPU = 5520.1991 (sec) ----------------
	-TotEng = -3326.8503 KinEng = 651.4800 Temp = 300.7680
	-PotEng = -3978.3304 E_bond = 0.6875 E_angle = 5.2140
	-E_dihed = 1.4729 E_impro = 0.0000 E_vdwl = 749.4717
	-E_coul = 14687.5454 E_long = -19422.7219 Press = 60.0203
	-Volume = 10896.5367
	+ 2 1.08993 5.86183e-08
	+ 4 0.944939 0
	+ 5 0.999937 4.48647e-06
	+ 6 109.47 0.000360749
	+---------------- Step 2010000 ----- CPU = 6697.0762 (sec) ----------------
	+TotEng = -3317.2882 KinEng = 689.1978 Temp = 318.1811
	+PotEng = -4006.4860 E_bond = 0.7918 E_angle = 4.0042
	+E_dihed = 0.9402 E_impro = 0.0000 E_vdwl = 781.8497
	+E_coul = 14718.2492 E_long = -19512.3211 Press = 3.9850
	+Volume = 11125.7271
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 1.09007 2.11356e-06
	- 4 0.945076 0
	- 5 1.00007 1.41111e-05
	- 6 109.47 0.00140168
	----------------- Step 2015000 ----- CPU = 5532.8881 (sec) ----------------
	-TotEng = -3376.7700 KinEng = 659.2605 Temp = 304.3600
	-PotEng = -4036.0305 E_bond = 0.1233 E_angle = 3.2693
	-E_dihed = 2.7743 E_impro = 0.0000 E_vdwl = 820.6646
	-E_coul = 14560.9725 E_long = -19423.8345 Press = 707.3571
	-Volume = 11010.0070
	+ 2 1.08992 7.27297e-07
	+ 4 0.94493 0
	+ 5 0.999927 5.95361e-06
	+ 6 109.47 0.000533561
	+---------------- Step 2015000 ----- CPU = 6712.5555 (sec) ----------------
	+TotEng = -3353.7431 KinEng = 668.7161 Temp = 308.7253
	+PotEng = -4022.4592 E_bond = 0.8560 E_angle = 2.0724
	+E_dihed = 1.0321 E_impro = 0.0000 E_vdwl = 804.8374
	+E_coul = 14682.0229 E_long = -19513.2799 Press = 571.1476
	+Volume = 11038.2912
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 1.09004 8.34328e-07
	- 4 0.945037 0
	- 5 1.00004 5.58528e-06
	- 6 109.47 0.000429459
	----------------- Step 2020000 ----- CPU = 5545.4576 (sec) ----------------
	-TotEng = -3351.4129 KinEng = 656.1656 Temp = 302.9311
	-PotEng = -4007.5785 E_bond = 0.5292 E_angle = 6.1217
	-E_dihed = 0.5224 E_impro = 0.0000 E_vdwl = 788.9119
	-E_coul = 14619.8915 E_long = -19423.5552 Press = 110.5952
	-Volume = 11032.4568
	+ 2 1.09004 6.41371e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.65963e-05
	+ 6 109.47 0.00164011
	+---------------- Step 2020000 ----- CPU = 6727.9597 (sec) ----------------
	+TotEng = -3358.4293 KinEng = 672.3815 Temp = 310.4175
	+PotEng = -4030.8108 E_bond = 1.0203 E_angle = 3.9201
	+E_dihed = 1.3722 E_impro = 0.0000 E_vdwl = 708.6454
	+E_coul = 14765.2414 E_long = -19511.0102 Press = -1352.4597
	+Volume = 10894.4237
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 1.08995 5.44055e-07
	- 4 0.944954 0
	- 5 0.999951 5.20462e-06
	- 6 109.47 0.000395278
	----------------- Step 2025000 ----- CPU = 5558.2760 (sec) ----------------
	-TotEng = -3299.5022 KinEng = 671.2466 Temp = 309.8936
	-PotEng = -3970.7488 E_bond = 0.4104 E_angle = 5.9011
	-E_dihed = 0.2440 E_impro = 0.0000 E_vdwl = 774.5600
	-E_coul = 14671.6693 E_long = -19423.5336 Press = 348.3847
	-Volume = 10944.9860
	+ 2 1.09004 9.50027e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.78281e-06
	+ 6 109.47 0.000618777
	+---------------- Step 2025000 ----- CPU = 6743.6180 (sec) ----------------
	+TotEng = -3312.4007 KinEng = 669.8683 Temp = 309.2572
	+PotEng = -3982.2690 E_bond = 0.3038 E_angle = 3.8928
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 786.7376
	+E_coul = 14737.3028 E_long = -19510.6370 Press = 620.8818
	+Volume = 10797.5887
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 1.09001 1.50386e-06
	- 4 0.945011 0
	- 5 1.00001 4.34702e-06
	- 6 109.47 0.000412992
	----------------- Step 2030000 ----- CPU = 5572.4290 (sec) ----------------
	-TotEng = -3285.3881 KinEng = 675.2992 Temp = 311.7645
	-PotEng = -3960.6873 E_bond = 0.5671 E_angle = 3.3702
	-E_dihed = 1.3412 E_impro = 0.0000 E_vdwl = 712.3073
	-E_coul = 14744.8862 E_long = -19423.1593 Press = -987.1365
	-Volume = 11131.1972
	+ 2 1.09004 1.8774e-06
	+ 4 0.945038 0
	+ 5 1.00004 6.76473e-06
	+ 6 109.47 0.000696526
	+---------------- Step 2030000 ----- CPU = 6760.4522 (sec) ----------------
	+TotEng = -3255.7256 KinEng = 635.9091 Temp = 293.5793
	+PotEng = -3891.6347 E_bond = 1.5297 E_angle = 5.1364
	+E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 680.8214
	+E_coul = 14931.3981 E_long = -19510.7098 Press = -775.2504
	+Volume = 10861.2314
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 1.09003 8.24928e-07
	- 4 0.945023 0
	- 5 1.00002 5.62227e-06
	- 6 109.47 0.000468604
	----------------- Step 2035000 ----- CPU = 5586.6378 (sec) ----------------
	-TotEng = -3346.3510 KinEng = 657.6179 Temp = 303.6016
	-PotEng = -4003.9689 E_bond = 0.0980 E_angle = 4.2472
	-E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 755.4224
	-E_coul = 14660.3551 E_long = -19424.3752 Press = -588.5598
	-Volume = 11154.7241
	+ 2 1.09 1.65261e-06
	+ 4 0.944999 0
	+ 5 1 8.86545e-06
	+ 6 109.47 0.000652926
	+---------------- Step 2035000 ----- CPU = 6778.0934 (sec) ----------------
	+TotEng = -3311.3788 KinEng = 669.0827 Temp = 308.8946
	+PotEng = -3980.4615 E_bond = 0.4687 E_angle = 5.7520
	+E_dihed = 0.3396 E_impro = 0.0000 E_vdwl = 795.6444
	+E_coul = 14727.6557 E_long = -19510.3219 Press = 500.6096
	+Volume = 11161.8085
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 1.08996 1.25046e-06
	- 4 0.944968 0
	- 5 0.999967 6.63797e-06
	- 6 109.47 0.000819312
	----------------- Step 2040000 ----- CPU = 5600.3491 (sec) ----------------
	-TotEng = -3407.3262 KinEng = 653.3401 Temp = 301.6267
	-PotEng = -4060.6664 E_bond = 0.4789 E_angle = 3.6146
	-E_dihed = 0.2869 E_impro = 0.0000 E_vdwl = 770.8647
	-E_coul = 14587.3633 E_long = -19423.2748 Press = -523.7372
	-Volume = 11071.1755
	+ 2 1.08989 2.26101e-06
	+ 4 0.944903 0
	+ 5 0.999898 6.68504e-06
	+ 6 109.47 0.000521516
	+---------------- Step 2040000 ----- CPU = 6795.2033 (sec) ----------------
	+TotEng = -3315.8916 KinEng = 630.2413 Temp = 290.9627
	+PotEng = -3946.1328 E_bond = 1.0757 E_angle = 5.1655
	+E_dihed = 0.5871 E_impro = 0.0000 E_vdwl = 729.4047
	+E_coul = 14828.2100 E_long = -19510.5758 Press = -723.2509
	+Volume = 11204.1665
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 1.08992 6.99904e-07
	- 4 0.944933 0
	- 5 0.999929 7.20145e-06
	- 6 109.47 0.000808218
	----------------- Step 2045000 ----- CPU = 5614.1757 (sec) ----------------
	-TotEng = -3331.7198 KinEng = 626.6203 Temp = 289.2910
	-PotEng = -3958.3401 E_bond = 0.0188 E_angle = 3.3614
	-E_dihed = 0.7629 E_impro = 0.0000 E_vdwl = 741.1874
	-E_coul = 14721.9182 E_long = -19425.5888 Press = -324.5393
	-Volume = 11056.0374
	+ 2 1.09007 9.38291e-07
	+ 4 0.945065 0
	+ 5 1.00007 8.60052e-06
	+ 6 109.47 0.000774308
	+---------------- Step 2045000 ----- CPU = 6812.5879 (sec) ----------------
	+TotEng = -3360.3237 KinEng = 627.8304 Temp = 289.8497
	+PotEng = -3988.1542 E_bond = 0.0749 E_angle = 4.9626
	+E_dihed = 0.1600 E_impro = 0.0000 E_vdwl = 761.5831
	+E_coul = 14756.8552 E_long = -19511.7900 Press = -155.2502
	+Volume = 10925.7957
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 1.08992 1.40399e-06
	- 4 0.944931 0
	- 5 0.999929 7.74215e-06
	- 6 109.47 0.000820219
	----------------- Step 2050000 ----- CPU = 5628.3029 (sec) ----------------
	-TotEng = -3361.8363 KinEng = 684.8945 Temp = 316.1944
	-PotEng = -4046.7308 E_bond = 0.2397 E_angle = 4.6285
	-E_dihed = 0.1907 E_impro = 0.0000 E_vdwl = 749.9877
	-E_coul = 14625.3658 E_long = -19427.1432 Press = -677.8081
	-Volume = 10943.0519
	+ 2 1.08999 8.0654e-07
	+ 4 0.944994 0
	+ 5 0.999994 9.19963e-06
	+ 6 109.47 0.000746602
	+---------------- Step 2050000 ----- CPU = 6829.5747 (sec) ----------------
	+TotEng = -3331.0365 KinEng = 671.2489 Temp = 309.8946
	+PotEng = -4002.2853 E_bond = 2.1205 E_angle = 3.9064
	+E_dihed = 0.7248 E_impro = 0.0000 E_vdwl = 734.0738
	+E_coul = 14768.3019 E_long = -19511.4127 Press = -200.4542
	+Volume = 10715.9227
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 1.09002 2.60459e-06
	- 4 0.945021 0
	- 5 1.00002 1.21219e-05
	- 6 109.47 0.00115461
	----------------- Step 2055000 ----- CPU = 5642.7384 (sec) ----------------
	-TotEng = -3364.6965 KinEng = 627.0650 Temp = 289.4963
	-PotEng = -3991.7615 E_bond = 0.0086 E_angle = 4.1325
	-E_dihed = 0.1905 E_impro = 0.0000 E_vdwl = 773.2665
	-E_coul = 14653.0469 E_long = -19422.4064 Press = 51.1918
	-Volume = 10993.1519
	+ 2 1.09008 1.14923e-06
	+ 4 0.945068 0
	+ 5 1.00007 7.45819e-06
	+ 6 109.47 0.000558633
	+---------------- Step 2055000 ----- CPU = 6846.5274 (sec) ----------------
	+TotEng = -3375.6013 KinEng = 645.0161 Temp = 297.7838
	+PotEng = -4020.6174 E_bond = 0.0787 E_angle = 3.1411
	+E_dihed = 0.4679 E_impro = 0.0000 E_vdwl = 760.1986
	+E_coul = 14726.2592 E_long = -19510.7629 Press = -249.1597
	+Volume = 10930.9517
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 1.08991 6.93396e-07
	- 4 0.944918 0
	- 5 0.999914 4.32872e-06
	- 6 109.47 0.000411644
	----------------- Step 2060000 ----- CPU = 5656.6235 (sec) ----------------
	-TotEng = -3301.1022 KinEng = 659.8011 Temp = 304.6095
	-PotEng = -3960.9033 E_bond = 0.3548 E_angle = 5.6594
	-E_dihed = 0.2178 E_impro = 0.0000 E_vdwl = 709.9682
	-E_coul = 14746.7804 E_long = -19423.8840 Press = -794.7651
	-Volume = 11034.7078
	+ 2 1.09 1.64818e-06
	+ 4 0.945003 0
	+ 5 1 8.6375e-06
	+ 6 109.47 0.000762168
	+---------------- Step 2060000 ----- CPU = 6863.5227 (sec) ----------------
	+TotEng = -3389.3605 KinEng = 646.7117 Temp = 298.5666
	+PotEng = -4036.0722 E_bond = 0.7687 E_angle = 5.6309
	+E_dihed = 1.3766 E_impro = 0.0000 E_vdwl = 788.6075
	+E_coul = 14681.8646 E_long = -19514.3205 Press = -247.9644
	+Volume = 11107.7181
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 1.09003 4.89354e-06
	- 4 0.945028 0
	- 5 1.00003 9.8352e-06
	- 6 109.47 0.000797648
	----------------- Step 2065000 ----- CPU = 5670.3744 (sec) ----------------
	-TotEng = -3362.4415 KinEng = 661.2194 Temp = 305.2643
	-PotEng = -4023.6610 E_bond = 0.9074 E_angle = 2.5853
	-E_dihed = 0.8711 E_impro = 0.0000 E_vdwl = 717.5946
	-E_coul = 14678.9451 E_long = -19424.5645 Press = -1108.1672
	-Volume = 10967.5785
	+ 2 1.09 1.0024e-06
	+ 4 0.945002 0
	+ 5 1 5.37811e-06
	+ 6 109.47 0.000411224
	+---------------- Step 2065000 ----- CPU = 6880.6004 (sec) ----------------
	+TotEng = -3325.4620 KinEng = 660.5502 Temp = 304.9554
	+PotEng = -3986.0123 E_bond = 0.5517 E_angle = 3.5530
	+E_dihed = 0.2012 E_impro = 0.0000 E_vdwl = 749.4812
	+E_coul = 14773.0569 E_long = -19512.8562 Press = -481.8974
	+Volume = 11033.3030
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 1.09001 9.31735e-07
	- 4 0.94501 0
	- 5 1.00001 4.59235e-06
	- 6 109.47 0.000442981
	----------------- Step 2070000 ----- CPU = 5684.2706 (sec) ----------------
	-TotEng = -3335.3403 KinEng = 635.1038 Temp = 293.2076
	-PotEng = -3970.4441 E_bond = 0.8818 E_angle = 2.3884
	-E_dihed = 0.0807 E_impro = 0.0000 E_vdwl = 753.2223
	-E_coul = 14696.6723 E_long = -19423.6895 Press = 45.4677
	-Volume = 10877.1598
	+ 2 1.08995 2.021e-06
	+ 4 0.94496 0
	+ 5 0.999959 1.02328e-05
	+ 6 109.47 0.000933059
	+---------------- Step 2070000 ----- CPU = 6897.5066 (sec) ----------------
	+TotEng = -3355.0552 KinEng = 634.2660 Temp = 292.8208
	+PotEng = -3989.3212 E_bond = 0.6592 E_angle = 4.5766
	+E_dihed = 1.7735 E_impro = 0.0000 E_vdwl = 798.1230
	+E_coul = 14717.6843 E_long = -19512.1379 Press = 884.5812
	+Volume = 10771.0432
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 1.09006 2.16674e-07
	- 4 0.945053 0
	- 5 1.00006 3.54262e-06
	- 6 109.47 0.000346652
	----------------- Step 2075000 ----- CPU = 5697.9506 (sec) ----------------
	-TotEng = -3353.8214 KinEng = 653.1048 Temp = 301.5181
	-PotEng = -4006.9263 E_bond = 1.0935 E_angle = 3.6015
	-E_dihed = 0.3955 E_impro = 0.0000 E_vdwl = 802.6924
	-E_coul = 14610.3116 E_long = -19425.0208 Press = 852.3727
	-Volume = 10861.4628
	+ 2 1.09005 4.2869e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.53533e-06
	+ 6 109.47 0.000468027
	+---------------- Step 2075000 ----- CPU = 6913.9817 (sec) ----------------
	+TotEng = -3340.9245 KinEng = 638.7180 Temp = 294.8761
	+PotEng = -3979.6425 E_bond = 1.3299 E_angle = 4.3148
	+E_dihed = 0.5129 E_impro = 0.0000 E_vdwl = 700.5735
	+E_coul = 14826.5806 E_long = -19512.9541 Press = -1864.5155
	+Volume = 11216.3182
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 1.09006 4.79172e-06
	- 4 0.945055 0
	- 5 1.00006 9.82109e-06
	- 6 109.47 0.000777535
	----------------- Step 2080000 ----- CPU = 5711.8519 (sec) ----------------
	-TotEng = -3325.0436 KinEng = 667.7863 Temp = 308.2960
	-PotEng = -3992.8299 E_bond = 0.1803 E_angle = 4.6397
	-E_dihed = 0.7398 E_impro = 0.0000 E_vdwl = 737.1614
	-E_coul = 14689.8766 E_long = -19425.4277 Press = -594.5450
	-Volume = 10891.7981
	+ 2 1.08989 1.88189e-06
	+ 4 0.944902 0
	+ 5 0.999898 5.95718e-06
	+ 6 109.47 0.000781305
	+---------------- Step 2080000 ----- CPU = 6930.2935 (sec) ----------------
	+TotEng = -3374.2918 KinEng = 665.8435 Temp = 307.3991
	+PotEng = -4040.1354 E_bond = 1.0422 E_angle = 2.3561
	+E_dihed = 0.9032 E_impro = 0.0000 E_vdwl = 739.6634
	+E_coul = 14724.8651 E_long = -19508.9654 Press = -779.3082
	+Volume = 10893.5306
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 1.09009 3.64352e-07
	- 4 0.945076 1.11022e-15
	- 5 1.00008 3.93027e-06
	- 6 109.47 0.000374474
	----------------- Step 2085000 ----- CPU = 5725.9171 (sec) ----------------
	-TotEng = -3331.3119 KinEng = 656.7603 Temp = 303.2057
	-PotEng = -3988.0722 E_bond = 0.5851 E_angle = 2.6377
	-E_dihed = 0.2942 E_impro = 0.0000 E_vdwl = 801.6903
	-E_coul = 14628.5423 E_long = -19421.8218 Press = 451.5135
	-Volume = 11087.3070
	+ 2 1.09003 1.55592e-06
	+ 4 0.945023 0
	+ 5 1.00003 6.26506e-06
	+ 6 109.47 0.000701372
	+---------------- Step 2085000 ----- CPU = 6946.6085 (sec) ----------------
	+TotEng = -3327.5714 KinEng = 664.3295 Temp = 306.7002
	+PotEng = -3991.9009 E_bond = 1.9135 E_angle = 5.4831
	+E_dihed = 1.2872 E_impro = 0.0000 E_vdwl = 754.3941
	+E_coul = 14753.8134 E_long = -19508.7922 Press = -24.7718
	+Volume = 10903.5013
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 1.08986 4.25182e-06
	- 4 0.94488 0
	- 5 0.999871 9.03452e-06
	- 6 109.47 0.00122164
	----------------- Step 2090000 ----- CPU = 5740.1043 (sec) ----------------
	-TotEng = -3372.9099 KinEng = 615.7315 Temp = 284.2640
	-PotEng = -3988.6414 E_bond = 0.1908 E_angle = 5.7431
	-E_dihed = 0.6974 E_impro = 0.0000 E_vdwl = 805.8291
	-E_coul = 14623.0575 E_long = -19424.1593 Press = 444.6046
	-Volume = 11073.3073
	+ 2 1.08997 5.22296e-07
	+ 4 0.944975 0
	+ 5 0.999974 5.85966e-06
	+ 6 109.47 0.000460519
	+---------------- Step 2090000 ----- CPU = 6963.0558 (sec) ----------------
	+TotEng = -3331.4355 KinEng = 659.1870 Temp = 304.3260
	+PotEng = -3990.6224 E_bond = 0.8227 E_angle = 4.8331
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 751.2158
	+E_coul = 14765.4645 E_long = -19514.3017 Press = -392.1298
	+Volume = 11095.9079
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 1.0901 1.81343e-06
	- 4 0.945089 0
	- 5 1.00009 1.30802e-05
	- 6 109.47 0.00101135
	----------------- Step 2095000 ----- CPU = 5754.1092 (sec) ----------------
	-TotEng = -3312.2748 KinEng = 632.6928 Temp = 292.0945
	-PotEng = -3944.9676 E_bond = 1.5765 E_angle = 4.1500
	-E_dihed = 0.3962 E_impro = 0.0000 E_vdwl = 717.7044
	-E_coul = 14755.1374 E_long = -19423.9321 Press = -881.6908
	-Volume = 11294.4162
	+ 2 1.08993 7.55031e-07
	+ 4 0.944938 0
	+ 5 0.999935 6.03406e-06
	+ 6 109.47 0.000435085
	+---------------- Step 2095000 ----- CPU = 6979.7429 (sec) ----------------
	+TotEng = -3382.8787 KinEng = 641.2443 Temp = 296.0424
	+PotEng = -4024.1230 E_bond = 0.4222 E_angle = 7.2412
	+E_dihed = 0.4037 E_impro = 0.0000 E_vdwl = 846.6877
	+E_coul = 14631.6852 E_long = -19510.5630 Press = 1069.6973
	+Volume = 11102.3350
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 1.08999 1.21346e-06
	- 4 0.944987 0
	- 5 0.999988 7.60408e-06
	- 6 109.47 0.00101842
	----------------- Step 2100000 ----- CPU = 5767.9969 (sec) ----------------
	-TotEng = -3334.9172 KinEng = 666.6478 Temp = 307.7704
	-PotEng = -4001.5649 E_bond = 1.2841 E_angle = 3.1356
	-E_dihed = 1.4748 E_impro = 0.0000 E_vdwl = 725.8901
	-E_coul = 14688.4699 E_long = -19421.8195 Press = -835.1707
	-Volume = 11015.1347
	+ 2 1.09003 9.18338e-07
	+ 4 0.945025 0
	+ 5 1.00003 3.98848e-06
	+ 6 109.47 0.000427326
	+---------------- Step 2100000 ----- CPU = 6996.5236 (sec) ----------------
	+TotEng = -3319.8232 KinEng = 636.5571 Temp = 293.8785
	+PotEng = -3956.3804 E_bond = 1.2098 E_angle = 4.8052
	+E_dihed = 0.4435 E_impro = 0.0000 E_vdwl = 758.2532
	+E_coul = 14792.8240 E_long = -19513.9160 Press = -266.5782
	+Volume = 11058.9951
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 1.09003 7.12815e-08
	- 4 0.94503 0
	- 5 1.00003 4.57084e-06
	- 6 109.47 0.00036468
	----------------- Step 2105000 ----- CPU = 5781.8676 (sec) ----------------
	-TotEng = -3347.1322 KinEng = 650.1935 Temp = 300.1740
	-PotEng = -3997.3256 E_bond = 0.5693 E_angle = 2.8941
	-E_dihed = 0.7287 E_impro = 0.0000 E_vdwl = 780.1663
	-E_coul = 14642.1476 E_long = -19423.8316 Press = 122.9605
	-Volume = 10980.9080
	+ 2 1.08996 1.11745e-06
	+ 4 0.944965 0
	+ 5 0.999964 5.20504e-06
	+ 6 109.47 0.000543108
	+---------------- Step 2105000 ----- CPU = 7013.2414 (sec) ----------------
	+TotEng = -3249.0017 KinEng = 662.8215 Temp = 306.0040
	+PotEng = -3911.8233 E_bond = 0.2952 E_angle = 3.9603
	+E_dihed = 0.1986 E_impro = 0.0000 E_vdwl = 734.5168
	+E_coul = 14858.9324 E_long = -19509.7265 Press = -262.8250
	+Volume = 11138.4182
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 1.09 5.05663e-07
	- 4 0.945001 0
	- 5 1 3.67656e-06
	- 6 109.47 0.000362551
	----------------- Step 2110000 ----- CPU = 5795.6941 (sec) ----------------
	-TotEng = -3369.5131 KinEng = 656.6565 Temp = 303.1578
	-PotEng = -4026.1696 E_bond = 0.9704 E_angle = 1.9187
	-E_dihed = 1.1593 E_impro = 0.0000 E_vdwl = 723.1692
	-E_coul = 14671.9749 E_long = -19425.3621 Press = -1156.8890
	-Volume = 11088.4653
	+ 2 1.09006 3.69276e-06
	+ 4 0.945055 0
	+ 5 1.00006 9.45829e-06
	+ 6 109.47 0.000951951
	+---------------- Step 2110000 ----- CPU = 7030.0994 (sec) ----------------
	+TotEng = -3427.7392 KinEng = 652.7335 Temp = 301.3466
	+PotEng = -4080.4727 E_bond = 0.0024 E_angle = 5.3476
	+E_dihed = 0.4044 E_impro = 0.0000 E_vdwl = 758.2092
	+E_coul = 14668.0999 E_long = -19512.5361 Press = -758.5565
	+Volume = 10921.3522
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 1.08999 6.05155e-07
	- 4 0.944995 0
	- 5 0.999995 5.22392e-06
	- 6 109.47 0.000427001
	----------------- Step 2115000 ----- CPU = 5809.6568 (sec) ----------------
	-TotEng = -3314.7991 KinEng = 670.9811 Temp = 309.7710
	-PotEng = -3985.7803 E_bond = 1.5184 E_angle = 3.7784
	-E_dihed = 0.1758 E_impro = 0.0000 E_vdwl = 790.1253
	-E_coul = 14639.3234 E_long = -19420.7017 Press = 512.2759
	-Volume = 10848.5198
	+ 2 1.09 1.06979e-06
	+ 4 0.945 0
	+ 5 1 6.50905e-06
	+ 6 109.47 0.000544789
	+---------------- Step 2115000 ----- CPU = 7046.8365 (sec) ----------------
	+TotEng = -3347.5213 KinEng = 660.9306 Temp = 305.1310
	+PotEng = -4008.4519 E_bond = 1.0689 E_angle = 4.2128
	+E_dihed = 0.3574 E_impro = 0.0000 E_vdwl = 760.9394
	+E_coul = 14736.2373 E_long = -19511.2678 Press = -543.1429
	+Volume = 11145.1508
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 1.09001 5.02026e-07
	- 4 0.945011 0
	- 5 1.00001 5.94086e-06
	- 6 109.47 0.000488727
	----------------- Step 2120000 ----- CPU = 5823.4238 (sec) ----------------
	-TotEng = -3368.1937 KinEng = 628.3302 Temp = 290.0804
	-PotEng = -3996.5239 E_bond = 0.1296 E_angle = 4.3447
	-E_dihed = 0.5485 E_impro = 0.0000 E_vdwl = 781.2333
	-E_coul = 14638.8187 E_long = -19421.5988 Press = 163.5908
	-Volume = 10963.1348
	+ 2 1.09001 2.47325e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.04276e-06
	+ 6 109.47 0.000519549
	+---------------- Step 2120000 ----- CPU = 7063.8810 (sec) ----------------
	+TotEng = -3381.1367 KinEng = 616.0473 Temp = 284.4098
	+PotEng = -3997.1840 E_bond = 0.0871 E_angle = 4.1665
	+E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 757.6911
	+E_coul = 14749.5324 E_long = -19509.1584 Press = -447.6729
	+Volume = 11039.1997
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 1.0901 2.26937e-06
	- 4 0.945083 0
	- 5 1.00009 8.08694e-06
	- 6 109.47 0.000744881
	----------------- Step 2125000 ----- CPU = 5837.2051 (sec) ----------------
	-TotEng = -3297.5832 KinEng = 651.9573 Temp = 300.9883
	-PotEng = -3949.5404 E_bond = 0.8919 E_angle = 5.0635
	-E_dihed = 0.2798 E_impro = 0.0000 E_vdwl = 722.0819
	-E_coul = 14746.0104 E_long = -19423.8679 Press = -648.3542
	-Volume = 11041.6522
	+ 2 1.08996 2.34101e-07
	+ 4 0.944966 0
	+ 5 0.999965 3.39569e-06
	+ 6 109.47 0.000352313
	+---------------- Step 2125000 ----- CPU = 7081.1833 (sec) ----------------
	+TotEng = -3345.8077 KinEng = 650.5348 Temp = 300.3316
	+PotEng = -3996.3425 E_bond = 0.0013 E_angle = 6.7886
	+E_dihed = 1.1543 E_impro = 0.0000 E_vdwl = 702.1009
	+E_coul = 14804.9102 E_long = -19511.2978 Press = -1146.9373
	+Volume = 10949.3248
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 1.08991 5.97282e-07
	- 4 0.944916 0
	- 5 0.999914 7.46725e-06
	- 6 109.47 0.000567286
	----------------- Step 2130000 ----- CPU = 5850.3205 (sec) ----------------
	-TotEng = -3367.4247 KinEng = 638.4098 Temp = 294.7338
	-PotEng = -4005.8344 E_bond = 0.2239 E_angle = 5.8760
	-E_dihed = 1.4469 E_impro = 0.0000 E_vdwl = 747.8467
	-E_coul = 14661.9724 E_long = -19423.2002 Press = -864.2824
	-Volume = 11203.9311
	+ 2 1.09012 2.34405e-06
	+ 4 0.945104 0
	+ 5 1.00011 5.93524e-06
	+ 6 109.47 0.000418236
	+---------------- Step 2130000 ----- CPU = 7096.8580 (sec) ----------------
	+TotEng = -3372.6054 KinEng = 641.6594 Temp = 296.2341
	+PotEng = -4014.2648 E_bond = 0.2719 E_angle = 4.4212
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 760.5570
	+E_coul = 14730.6093 E_long = -19510.4492 Press = -316.1642
	+Volume = 11065.6750
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 1.09012 8.75134e-07
	- 4 0.945101 0
	- 5 1.00011 7.96556e-06
	- 6 109.47 0.000541406
	----------------- Step 2135000 ----- CPU = 5863.0668 (sec) ----------------
	-TotEng = -3374.2378 KinEng = 673.3225 Temp = 310.8519
	-PotEng = -4047.5603 E_bond = 0.6864 E_angle = 2.5936
	-E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 844.0046
	-E_coul = 14527.9415 E_long = -19422.9696 Press = 1684.9729
	-Volume = 10682.8910
	+ 2 1.08998 2.19288e-06
	+ 4 0.944983 0
	+ 5 0.999982 5.94064e-06
	+ 6 109.47 0.000577224
	+---------------- Step 2135000 ----- CPU = 7112.7318 (sec) ----------------
	+TotEng = -3317.2920 KinEng = 647.7524 Temp = 299.0470
	+PotEng = -3965.0444 E_bond = 0.2683 E_angle = 7.6485
	+E_dihed = 0.1332 E_impro = 0.0000 E_vdwl = 749.8749
	+E_coul = 14788.3290 E_long = -19511.2983 Press = -391.0497
	+Volume = 11104.0579
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 1.09005 1.71361e-07
	- 4 0.945039 0
	- 5 1.00004 4.44015e-06
	- 6 109.47 0.000376139
	----------------- Step 2140000 ----- CPU = 5876.3778 (sec) ----------------
	-TotEng = -3343.8969 KinEng = 685.8540 Temp = 316.6374
	-PotEng = -4029.7509 E_bond = 0.4418 E_angle = 2.6737
	-E_dihed = 0.9600 E_impro = 0.0000 E_vdwl = 744.5038
	-E_coul = 14645.0355 E_long = -19423.3658 Press = -456.5596
	-Volume = 10877.1714
	+ 2 1.08994 5.85899e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.8853e-06
	+ 6 109.47 0.000379124
	+---------------- Step 2140000 ----- CPU = 7127.9995 (sec) ----------------
	+TotEng = -3344.6136 KinEng = 654.5254 Temp = 302.1739
	+PotEng = -3999.1390 E_bond = 0.0434 E_angle = 2.8739
	+E_dihed = 0.1674 E_impro = 0.0000 E_vdwl = 753.0116
	+E_coul = 14759.7053 E_long = -19514.9406 Press = -338.0558
	+Volume = 11043.0178
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 1.08999 7.15421e-07
	- 4 0.944995 0
	- 5 0.999995 4.74478e-06
	- 6 109.47 0.000477568
	----------------- Step 2145000 ----- CPU = 5889.5278 (sec) ----------------
	-TotEng = -3372.2797 KinEng = 653.1083 Temp = 301.5197
	-PotEng = -4025.3880 E_bond = 0.3409 E_angle = 6.2953
	-E_dihed = 0.6536 E_impro = 0.0000 E_vdwl = 750.7105
	-E_coul = 14641.0020 E_long = -19424.3902 Press = -939.2649
	-Volume = 11340.5429
	+ 2 1.09002 3.25593e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.91649e-06
	+ 6 109.47 0.000385553
	+---------------- Step 2145000 ----- CPU = 7143.4565 (sec) ----------------
	+TotEng = -3301.4495 KinEng = 651.6105 Temp = 300.8282
	+PotEng = -3953.0600 E_bond = 1.1082 E_angle = 7.3340
	+E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 714.1201
	+E_coul = 14832.8783 E_long = -19508.8451 Press = -1089.4137
	+Volume = 11043.0026
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 1.08994 2.33856e-06
	- 4 0.944952 0
	- 5 0.999947 7.77888e-06
	- 6 109.47 0.000898899
	----------------- Step 2150000 ----- CPU = 5902.4105 (sec) ----------------
	-TotEng = -3336.8208 KinEng = 669.9091 Temp = 309.2761
	-PotEng = -4006.7299 E_bond = 2.5958 E_angle = 3.3689
	-E_dihed = 1.3449 E_impro = 0.0000 E_vdwl = 793.6049
	-E_coul = 14616.1108 E_long = -19423.7553 Press = 344.7691
	-Volume = 11101.8484
	+ 2 1.08995 1.45625e-06
	+ 4 0.944957 0
	+ 5 0.999955 7.04183e-06
	+ 6 109.47 0.000787706
	+---------------- Step 2150000 ----- CPU = 7158.5065 (sec) ----------------
	+TotEng = -3355.0501 KinEng = 652.0678 Temp = 301.0393
	+PotEng = -4007.1179 E_bond = 1.9156 E_angle = 2.0869
	+E_dihed = 0.2596 E_impro = 0.0000 E_vdwl = 760.6793
	+E_coul = 14741.4431 E_long = -19513.5024 Press = 387.9165
	+Volume = 10800.3131
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 1.08994 9.88521e-07
	- 4 0.944946 0
	- 5 0.999944 3.83947e-06
	- 6 109.47 0.000438425
	----------------- Step 2155000 ----- CPU = 5915.6001 (sec) ----------------
	-TotEng = -3260.0066 KinEng = 678.7647 Temp = 313.3644
	-PotEng = -3938.7714 E_bond = 0.5673 E_angle = 4.6433
	-E_dihed = 0.2906 E_impro = 0.0000 E_vdwl = 697.4040
	-E_coul = 14784.5836 E_long = -19426.2602 Press = -857.7131
	-Volume = 10917.7040
	+ 2 1.09019 4.86059e-07
	+ 4 0.945161 0
	+ 5 1.00017 4.97655e-06
	+ 6 109.47 0.000396439
	+---------------- Step 2155000 ----- CPU = 7175.0138 (sec) ----------------
	+TotEng = -3320.8885 KinEng = 645.4184 Temp = 297.9695
	+PotEng = -3966.3069 E_bond = 0.0544 E_angle = 5.3441
	+E_dihed = 1.9110 E_impro = 0.0000 E_vdwl = 700.4922
	+E_coul = 14836.5902 E_long = -19510.6989 Press = -1053.0282
	+Volume = 10947.0325
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 1.0898 1.42253e-06
	- 4 0.944831 0
	- 5 0.999822 5.38617e-06
	- 6 109.47 0.000493494
	----------------- Step 2160000 ----- CPU = 5928.9628 (sec) ----------------
	-TotEng = -3375.8213 KinEng = 655.4238 Temp = 302.5887
	-PotEng = -4031.2451 E_bond = 0.3805 E_angle = 2.1281
	-E_dihed = 0.1309 E_impro = 0.0000 E_vdwl = 761.2211
	-E_coul = 14628.0251 E_long = -19423.1309 Press = -474.5398
	-Volume = 11067.3399
	+ 2 1.09002 2.50644e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.89236e-06
	+ 6 109.47 0.000993539
	+---------------- Step 2160000 ----- CPU = 7191.8780 (sec) ----------------
	+TotEng = -3323.1040 KinEng = 634.8153 Temp = 293.0744
	+PotEng = -3957.9193 E_bond = 2.0570 E_angle = 3.9943
	+E_dihed = 1.4726 E_impro = 0.0000 E_vdwl = 701.3485
	+E_coul = 14843.1531 E_long = -19509.9448 Press = -1479.4202
	+Volume = 11052.8346
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 1.08986 5.46455e-06
	- 4 0.944879 0
	- 5 0.999873 1.12917e-05
	- 6 109.47 0.000833421
	----------------- Step 2165000 ----- CPU = 5942.9525 (sec) ----------------
	-TotEng = -3339.8625 KinEng = 673.7897 Temp = 311.0676
	-PotEng = -4013.6522 E_bond = 0.2534 E_angle = 3.7556
	-E_dihed = 1.4123 E_impro = 0.0000 E_vdwl = 769.9171
	-E_coul = 14631.1271 E_long = -19420.1176 Press = 100.4031
	-Volume = 10900.4105
	+ 2 1.09004 8.64495e-07
	+ 4 0.945033 0
	+ 5 1.00004 5.31673e-06
	+ 6 109.47 0.000499385
	+---------------- Step 2165000 ----- CPU = 7209.0858 (sec) ----------------
	+TotEng = -3402.6025 KinEng = 650.7805 Temp = 300.4450
	+PotEng = -4053.3829 E_bond = 1.6998 E_angle = 3.0704
	+E_dihed = 0.2697 E_impro = 0.0000 E_vdwl = 761.3278
	+E_coul = 14689.6708 E_long = -19509.4214 Press = -927.5845
	+Volume = 11291.8472
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 1.09007 2.57979e-06
	- 4 0.945059 0
	- 5 1.00006 1.10624e-05
	- 6 109.47 0.000789091
	----------------- Step 2170000 ----- CPU = 5957.0923 (sec) ----------------
	-TotEng = -3378.7874 KinEng = 656.1346 Temp = 302.9168
	-PotEng = -4034.9220 E_bond = 0.3245 E_angle = 3.1922
	-E_dihed = 0.6083 E_impro = 0.0000 E_vdwl = 791.0013
	-E_coul = 14591.3960 E_long = -19421.4443 Press = 482.6719
	-Volume = 10768.3300
	+ 2 1.08998 1.59593e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.60691e-06
	+ 6 109.47 0.000359423
	+---------------- Step 2170000 ----- CPU = 7225.9508 (sec) ----------------
	+TotEng = -3309.4792 KinEng = 665.2887 Temp = 307.1430
	+PotEng = -3974.7679 E_bond = 0.4459 E_angle = 4.5921
	+E_dihed = 0.5707 E_impro = 0.0000 E_vdwl = 733.6340
	+E_coul = 14798.5765 E_long = -19512.5873 Press = -845.7246
	+Volume = 10989.1774
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 1.09008 1.02583e-06
	- 4 0.945073 0
	- 5 1.00008 3.64577e-06
	- 6 109.47 0.00038579
	----------------- Step 2175000 ----- CPU = 5970.9261 (sec) ----------------
	-TotEng = -3304.4172 KinEng = 674.7328 Temp = 311.5030
	-PotEng = -3979.1500 E_bond = 1.2388 E_angle = 2.3989
	-E_dihed = 0.1407 E_impro = 0.0000 E_vdwl = 764.2790
	-E_coul = 14677.8035 E_long = -19425.0109 Press = 233.3570
	-Volume = 10958.2037
	+ 2 1.08997 3.08246e-08
	+ 4 0.944972 1.55431e-15
	+ 5 0.999972 4.1338e-06
	+ 6 109.47 0.000383419
	+---------------- Step 2175000 ----- CPU = 7242.5911 (sec) ----------------
	+TotEng = -3349.0893 KinEng = 670.7946 Temp = 309.6849
	+PotEng = -4019.8840 E_bond = 0.1811 E_angle = 3.2891
	+E_dihed = 0.2203 E_impro = 0.0000 E_vdwl = 778.4882
	+E_coul = 14706.6215 E_long = -19508.6842 Press = -44.7913
	+Volume = 11045.2823
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 1.09008 6.32723e-07
	- 4 0.945066 0
	- 5 1.00007 4.23731e-06
	- 6 109.47 0.000361203
	----------------- Step 2180000 ----- CPU = 5984.4680 (sec) ----------------
	-TotEng = -3371.5594 KinEng = 663.5365 Temp = 306.3340
	-PotEng = -4035.0959 E_bond = 0.5244 E_angle = 1.9849
	-E_dihed = 0.4254 E_impro = 0.0000 E_vdwl = 731.9804
	-E_coul = 14653.1544 E_long = -19423.1653 Press = -688.2600
	-Volume = 10906.0661
	+ 2 1.08995 1.02261e-06
	+ 4 0.944958 0
	+ 5 0.999957 9.78234e-06
	+ 6 109.47 0.00071011
	+---------------- Step 2180000 ----- CPU = 7259.0508 (sec) ----------------
	+TotEng = -3411.9610 KinEng = 602.2460 Temp = 278.0381
	+PotEng = -4014.2069 E_bond = 0.2172 E_angle = 4.4574
	+E_dihed = 0.3588 E_impro = 0.0000 E_vdwl = 768.5731
	+E_coul = 14722.5467 E_long = -19510.3602 Press = -581.6204
	+Volume = 11176.2236
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 1.09004 5.71966e-07
	- 4 0.945032 0
	- 5 1.00003 4.2708e-06
	- 6 109.47 0.00044373
	----------------- Step 2185000 ----- CPU = 5998.8681 (sec) ----------------
	-TotEng = -3328.9001 KinEng = 637.1706 Temp = 294.1618
	-PotEng = -3966.0707 E_bond = 0.0952 E_angle = 4.3762
	-E_dihed = 0.1097 E_impro = 0.0000 E_vdwl = 753.4618
	-E_coul = 14699.1430 E_long = -19423.2566 Press = 133.4373
	-Volume = 10890.5086
	+ 2 1.08986 1.8893e-06
	+ 4 0.94488 0
	+ 5 0.999874 7.83423e-06
	+ 6 109.47 0.000779773
	+---------------- Step 2185000 ----- CPU = 7275.8557 (sec) ----------------
	+TotEng = -3338.8403 KinEng = 646.4387 Temp = 298.4405
	+PotEng = -3985.2790 E_bond = 0.2246 E_angle = 2.8743
	+E_dihed = 0.6693 E_impro = 0.0000 E_vdwl = 766.5649
	+E_coul = 14756.3410 E_long = -19511.9531 Press = -120.6141
	+Volume = 11098.1898
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 1.09011 1.33284e-07
	- 4 0.945095 0
	- 5 1.0001 4.86764e-06
	- 6 109.47 0.000368677
	----------------- Step 2190000 ----- CPU = 6013.5672 (sec) ----------------
	-TotEng = -3409.4578 KinEng = 594.0379 Temp = 274.2487
	-PotEng = -4003.4957 E_bond = 1.7447 E_angle = 0.9955
	-E_dihed = 0.4942 E_impro = 0.0000 E_vdwl = 854.9391
	-E_coul = 14558.3211 E_long = -19419.9904 Press = 1623.1034
	-Volume = 10863.6497
	+ 2 1.08999 1.9369e-06
	+ 4 0.944991 0
	+ 5 0.999992 5.98951e-06
	+ 6 109.47 0.000662089
	+---------------- Step 2190000 ----- CPU = 7292.6703 (sec) ----------------
	+TotEng = -3348.9371 KinEng = 663.3017 Temp = 306.2257
	+PotEng = -4012.2388 E_bond = 1.8714 E_angle = 2.0287
	+E_dihed = 0.6721 E_impro = 0.0000 E_vdwl = 742.5523
	+E_coul = 14752.8707 E_long = -19512.2339 Press = -293.9876
	+Volume = 10799.4250
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 1.09004 2.18421e-06
	- 4 0.945031 0
	- 5 1.00003 8.32986e-06
	- 6 109.47 0.000846922
	----------------- Step 2195000 ----- CPU = 6027.7908 (sec) ----------------
	-TotEng = -3393.0494 KinEng = 614.8565 Temp = 283.8600
	-PotEng = -4007.9059 E_bond = 0.6438 E_angle = 1.5181
	-E_dihed = 0.2169 E_impro = 0.0000 E_vdwl = 751.8726
	-E_coul = 14662.2970 E_long = -19424.4543 Press = 182.9735
	-Volume = 10590.6621
	+ 2 1.08996 8.57696e-07
	+ 4 0.944968 0
	+ 5 0.999966 8.11592e-06
	+ 6 109.47 0.000931669
	+---------------- Step 2195000 ----- CPU = 7309.2717 (sec) ----------------
	+TotEng = -3385.9372 KinEng = 632.6277 Temp = 292.0644
	+PotEng = -4018.5649 E_bond = 0.0267 E_angle = 3.6159
	+E_dihed = 0.3153 E_impro = 0.0000 E_vdwl = 812.6217
	+E_coul = 14677.7534 E_long = -19512.8980 Press = 829.8772
	+Volume = 10762.6101
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 1.08991 6.0162e-07
	- 4 0.944922 1.77636e-15
	- 5 0.999919 5.84173e-06
	- 6 109.47 0.0004988
	----------------- Step 2200000 ----- CPU = 6041.5636 (sec) ----------------
	-TotEng = -3400.5167 KinEng = 661.4591 Temp = 305.3750
	-PotEng = -4061.9759 E_bond = 0.4544 E_angle = 2.0477
	-E_dihed = 2.0334 E_impro = 0.0000 E_vdwl = 789.8801
	-E_coul = 14568.6746 E_long = -19425.0661 Press = -643.2875
	-Volume = 11311.1077
	+ 2 1.09001 2.87976e-06
	+ 4 0.945011 0
	+ 5 1.00001 1.01524e-05
	+ 6 109.47 0.00100662
	+---------------- Step 2200000 ----- CPU = 7325.6365 (sec) ----------------
	+TotEng = -3340.2461 KinEng = 646.4533 Temp = 298.4473
	+PotEng = -3986.6994 E_bond = 0.0978 E_angle = 2.5774
	+E_dihed = 1.3500 E_impro = 0.0000 E_vdwl = 863.8515
	+E_coul = 14656.1211 E_long = -19510.6972 Press = 1805.1466
	+Volume = 10951.6259
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 1.09008 1.67513e-06
	- 4 0.945068 0
	- 5 1.00007 8.4803e-06
	- 6 109.47 0.000661832
	----------------- Step 2205000 ----- CPU = 6055.2360 (sec) ----------------
	-TotEng = -3318.8791 KinEng = 662.4533 Temp = 305.8340
	-PotEng = -3981.3324 E_bond = 1.2124 E_angle = 2.7928
	-E_dihed = 0.0808 E_impro = 0.0000 E_vdwl = 764.8744
	-E_coul = 14672.3318 E_long = -19422.6245 Press = 36.4102
	-Volume = 11046.9745
	+ 2 1.09002 2.43018e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.05573e-05
	+ 6 109.47 0.000686955
	+---------------- Step 2205000 ----- CPU = 7342.2875 (sec) ----------------
	+TotEng = -3317.3373 KinEng = 648.3292 Temp = 299.3133
	+PotEng = -3965.6664 E_bond = 0.3295 E_angle = 3.7801
	+E_dihed = 0.8136 E_impro = 0.0000 E_vdwl = 738.7482
	+E_coul = 14800.0734 E_long = -19509.4114 Press = -204.0888
	+Volume = 10863.9330
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 1.08998 2.66576e-06
	- 4 0.944986 0
	- 5 0.999984 9.75485e-06
	- 6 109.47 0.000880181
	----------------- Step 2210000 ----- CPU = 6068.9068 (sec) ----------------
	-TotEng = -3360.2168 KinEng = 651.6029 Temp = 300.8247
	-PotEng = -4011.8197 E_bond = 0.3337 E_angle = 4.7434
	-E_dihed = 1.7074 E_impro = 0.0000 E_vdwl = 777.7904
	-E_coul = 14629.3755 E_long = -19425.7701 Press = -393.3669
	-Volume = 11263.3783
	-SHAKE stats (type/ave/delta) on step 2215000
	- 2 1.09001 1.83583e-06
	+ 2 1.09001 5.9768e-07
	4 0.945008 0
	- 5 1.00001 5.13106e-06
	- 6 109.47 0.000403998
	----------------- Step 2215000 ----- CPU = 6082.6506 (sec) ----------------
	-TotEng = -3379.0980 KinEng = 632.2501 Temp = 291.8901
	-PotEng = -4011.3480 E_bond = 2.3435 E_angle = 6.2386
	-E_dihed = 0.2370 E_impro = 0.0000 E_vdwl = 776.9088
	-E_coul = 14628.0905 E_long = -19425.1665 Press = -183.3914
	-Volume = 10987.8493
	+ 5 1.00001 4.87442e-06
	+ 6 109.47 0.000432223
	+---------------- Step 2210000 ----- CPU = 7359.0123 (sec) ----------------
	+TotEng = -3373.1059 KinEng = 644.5394 Temp = 297.5637
	+PotEng = -4017.6453 E_bond = 0.3673 E_angle = 6.4312
	+E_dihed = 1.0848 E_impro = 0.0000 E_vdwl = 803.9387
	+E_coul = 14681.1777 E_long = -19510.6451 Press = 422.1299
	+Volume = 10974.3890
	+SHAKE stats (type/ave/delta) on step 2215000
	+ 2 1.0901 2.90079e-06
	+ 4 0.945092 0
	+ 5 1.0001 6.5598e-06
	+ 6 109.47 0.000595545
	+---------------- Step 2215000 ----- CPU = 7376.1184 (sec) ----------------
	+TotEng = -3355.5756 KinEng = 654.9156 Temp = 302.3541
	+PotEng = -4010.4913 E_bond = 0.7470 E_angle = 3.2403
	+E_dihed = 0.6189 E_impro = 0.0000 E_vdwl = 780.0247
	+E_coul = 14716.5361 E_long = -19511.6582 Press = -92.6586
	+Volume = 11045.9866
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 1.08998 1.81621e-06
	- 4 0.944982 0
	- 5 0.999983 6.70878e-06
	- 6 109.47 0.00055358
	----------------- Step 2220000 ----- CPU = 6096.0588 (sec) ----------------
	-TotEng = -3303.0415 KinEng = 644.1238 Temp = 297.3718
	-PotEng = -3947.1653 E_bond = 0.3455 E_angle = 5.6606
	-E_dihed = 0.1549 E_impro = 0.0000 E_vdwl = 712.0245
	-E_coul = 14756.7774 E_long = -19422.1283 Press = -1021.4176
	-Volume = 11180.2091
	+ 2 1.08998 2.5922e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.05262e-05
	+ 6 109.47 0.000650247
	+---------------- Step 2220000 ----- CPU = 7393.1487 (sec) ----------------
	+TotEng = -3347.8681 KinEng = 647.3091 Temp = 298.8424
	+PotEng = -3995.1772 E_bond = 0.0635 E_angle = 4.0804
	+E_dihed = 0.7005 E_impro = 0.0000 E_vdwl = 829.2893
	+E_coul = 14683.0652 E_long = -19512.3761 Press = 1223.2191
	+Volume = 10954.7237
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 1.09005 2.16625e-06
	- 4 0.945041 0
	- 5 1.00004 6.0874e-06
	- 6 109.47 0.000516549
	----------------- Step 2225000 ----- CPU = 6109.6250 (sec) ----------------
	-TotEng = -3300.2359 KinEng = 679.4806 Temp = 313.6949
	-PotEng = -3979.7165 E_bond = 1.3706 E_angle = 3.0381
	-E_dihed = 0.3492 E_impro = 0.0000 E_vdwl = 746.7652
	-E_coul = 14693.4899 E_long = -19424.7294 Press = -231.1206
	-Volume = 11053.0157
	+ 2 1.08997 1.77956e-06
	+ 4 0.944977 0
	+ 5 0.999977 1.11477e-05
	+ 6 109.47 0.000851507
	+---------------- Step 2225000 ----- CPU = 7410.6352 (sec) ----------------
	+TotEng = -3328.0103 KinEng = 674.2216 Temp = 311.2670
	+PotEng = -4002.2319 E_bond = 0.5057 E_angle = 3.9360
	+E_dihed = 0.2482 E_impro = 0.0000 E_vdwl = 724.1475
	+E_coul = 14780.2041 E_long = -19511.2734 Press = -1073.5892
	+Volume = 11179.1856
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 1.09 3.66449e-06
	- 4 0.945 0
	- 5 1 9.39048e-06
	- 6 109.47 0.000973094
	----------------- Step 2230000 ----- CPU = 6123.2123 (sec) ----------------
	-TotEng = -3338.6863 KinEng = 634.5077 Temp = 292.9324
	-PotEng = -3973.1940 E_bond = 0.1377 E_angle = 8.2802
	-E_dihed = 0.5223 E_impro = 0.0000 E_vdwl = 800.5173
	-E_coul = 14638.9389 E_long = -19421.5904 Press = 933.1995
	-Volume = 10930.5257
	+ 2 1.09001 1.10988e-06
	+ 4 0.945006 0
	+ 5 1.00001 7.02409e-06
	+ 6 109.47 0.000585852
	+---------------- Step 2230000 ----- CPU = 7427.5969 (sec) ----------------
	+TotEng = -3322.6616 KinEng = 686.6770 Temp = 317.0173
	+PotEng = -4009.3386 E_bond = 0.2957 E_angle = 5.2905
	+E_dihed = 1.0261 E_impro = 0.0000 E_vdwl = 742.1240
	+E_coul = 14751.6920 E_long = -19509.7669 Press = -397.3695
	+Volume = 10865.0144
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 1.08993 1.28457e-06
	- 4 0.944943 0
	- 5 0.99994 4.35323e-06
	- 6 109.47 0.000470914
	----------------- Step 2235000 ----- CPU = 6137.4953 (sec) ----------------
	-TotEng = -3340.6287 KinEng = 663.9250 Temp = 306.5134
	-PotEng = -4004.5537 E_bond = 0.0151 E_angle = 3.3777
	-E_dihed = 1.4890 E_impro = 0.0000 E_vdwl = 797.8547
	-E_coul = 14615.9073 E_long = -19423.1974 Press = 847.3900
	-Volume = 10821.1007
	+ 2 1.08993 7.41621e-07
	+ 4 0.94494 0
	+ 5 0.999937 3.89517e-06
	+ 6 109.47 0.000377526
	+---------------- Step 2235000 ----- CPU = 7444.5926 (sec) ----------------
	+TotEng = -3329.0646 KinEng = 634.0188 Temp = 292.7067
	+PotEng = -3963.0834 E_bond = 0.2854 E_angle = 6.4871
	+E_dihed = 0.1860 E_impro = 0.0000 E_vdwl = 741.1124
	+E_coul = 14800.1833 E_long = -19511.3376 Press = -392.8817
	+Volume = 11096.7759
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 1.08992 1.81636e-06
	- 4 0.944933 0
	- 5 0.99993 1.03503e-05
	- 6 109.47 0.000722682
	----------------- Step 2240000 ----- CPU = 6151.5807 (sec) ----------------
	-TotEng = -3305.7892 KinEng = 681.3648 Temp = 314.5648
	-PotEng = -3987.1540 E_bond = 0.2761 E_angle = 3.2573
	-E_dihed = 0.1230 E_impro = 0.0000 E_vdwl = 771.1628
	-E_coul = 14661.0308 E_long = -19423.0040 Press = -14.6285
	-Volume = 11033.2150
	+ 2 1.09004 5.11962e-08
	+ 4 0.945036 0
	+ 5 1.00004 4.02713e-06
	+ 6 109.47 0.000362547
	+---------------- Step 2240000 ----- CPU = 7461.7696 (sec) ----------------
	+TotEng = -3358.9449 KinEng = 631.7013 Temp = 291.6367
	+PotEng = -3990.6463 E_bond = 0.7008 E_angle = 7.0095
	+E_dihed = 0.7389 E_impro = 0.0000 E_vdwl = 713.1320
	+E_coul = 14799.2753 E_long = -19511.5028 Press = -1571.8393
	+Volume = 11172.7182
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 1.08998 2.09239e-07
	- 4 0.94498 0
	- 5 0.99998 4.10602e-06
	- 6 109.47 0.000322724
	----------------- Step 2245000 ----- CPU = 6165.8616 (sec) ----------------
	-TotEng = -3372.3994 KinEng = 643.5128 Temp = 297.0897
	-PotEng = -4015.9122 E_bond = 0.1132 E_angle = 2.4021
	-E_dihed = 0.2231 E_impro = 0.0000 E_vdwl = 777.6475
	-E_coul = 14626.3155 E_long = -19422.6136 Press = 156.8969
	-Volume = 10883.5372
	+ 2 1.09012 5.39575e-07
	+ 4 0.945106 0
	+ 5 1.00011 5.45589e-06
	+ 6 109.47 0.000479413
	+---------------- Step 2245000 ----- CPU = 7479.0598 (sec) ----------------
	+TotEng = -3382.8597 KinEng = 652.6793 Temp = 301.3216
	+PotEng = -4035.5389 E_bond = 0.5987 E_angle = 3.0263
	+E_dihed = 1.3046 E_impro = 0.0000 E_vdwl = 785.6608
	+E_coul = 14689.0560 E_long = -19515.1852 Press = 173.1286
	+Volume = 10793.0648
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 1.08997 2.33053e-06
	- 4 0.944971 0
	- 5 0.99997 6.66397e-06
	- 6 109.47 0.000622309
	----------------- Step 2250000 ----- CPU = 6179.5267 (sec) ----------------
	-TotEng = -3355.7044 KinEng = 642.8585 Temp = 296.7876
	-PotEng = -3998.5628 E_bond = 0.6322 E_angle = 4.3217
	-E_dihed = 0.9525 E_impro = 0.0000 E_vdwl = 756.7983
	-E_coul = 14664.7639 E_long = -19426.0315 Press = -416.4700
	-Volume = 11107.1144
	+ 2 1.09015 6.11511e-07
	+ 4 0.945132 1.11022e-15
	+ 5 1.00014 4.12491e-06
	+ 6 109.47 0.000380253
	+---------------- Step 2250000 ----- CPU = 7496.0897 (sec) ----------------
	+TotEng = -3276.4266 KinEng = 651.4122 Temp = 300.7366
	+PotEng = -3927.8388 E_bond = 0.0719 E_angle = 5.2908
	+E_dihed = 1.0738 E_impro = 0.0000 E_vdwl = 749.5850
	+E_coul = 14822.6606 E_long = -19506.5210 Press = 245.3642
	+Volume = 10873.1745
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 1.09016 1.86022e-06
	- 4 0.945137 0
	- 5 1.00015 6.80466e-06
	- 6 109.47 0.00063494
	----------------- Step 2255000 ----- CPU = 6192.0521 (sec) ----------------
	-TotEng = -3306.9464 KinEng = 667.5666 Temp = 308.1946
	-PotEng = -3974.5130 E_bond = 0.2894 E_angle = 2.9682
	-E_dihed = 1.6820 E_impro = 0.0000 E_vdwl = 714.7628
	-E_coul = 14729.9036 E_long = -19424.1189 Press = -1023.7275
	-Volume = 10997.8615
	+ 2 1.09019 4.94101e-07
	+ 4 0.945161 0
	+ 5 1.00017 6.32468e-06
	+ 6 109.47 0.000636753
	+---------------- Step 2255000 ----- CPU = 7511.6922 (sec) ----------------
	+TotEng = -3247.1446 KinEng = 644.8506 Temp = 297.7074
	+PotEng = -3891.9952 E_bond = 0.7289 E_angle = 4.9529
	+E_dihed = 1.8462 E_impro = 0.0000 E_vdwl = 801.5963
	+E_coul = 14812.6436 E_long = -19513.7631 Press = 1584.9650
	+Volume = 10854.6088
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 1.09004 2.52132e-07
	- 4 0.945033 0
	- 5 1.00004 3.85156e-06
	- 6 109.47 0.000363736
	----------------- Step 2260000 ----- CPU = 6205.0013 (sec) ----------------
	-TotEng = -3363.7610 KinEng = 631.9099 Temp = 291.7330
	-PotEng = -3995.6709 E_bond = 0.5963 E_angle = 3.2223
	-E_dihed = 0.7670 E_impro = 0.0000 E_vdwl = 766.0970
	-E_coul = 14659.2944 E_long = -19425.6479 Press = 34.0920
	-Volume = 10798.2316
	+ 2 1.08991 3.88303e-07
	+ 4 0.94492 0
	+ 5 0.999916 3.8758e-06
	+ 6 109.47 0.000421211
	+---------------- Step 2260000 ----- CPU = 7527.8438 (sec) ----------------
	+TotEng = -3325.3746 KinEng = 661.0130 Temp = 305.1690
	+PotEng = -3986.3876 E_bond = 0.4244 E_angle = 5.0941
	+E_dihed = 0.8285 E_impro = 0.0000 E_vdwl = 718.0766
	+E_coul = 14803.3513 E_long = -19514.1626 Press = -741.6908
	+Volume = 10907.6169
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 1.09007 1.14687e-07
	- 4 0.945059 0
	- 5 1.00006 5.05638e-06
	- 6 109.47 0.000408039
	----------------- Step 2265000 ----- CPU = 6217.5767 (sec) ----------------
	-TotEng = -3369.3448 KinEng = 654.7563 Temp = 302.2805
	-PotEng = -4024.1010 E_bond = 0.6711 E_angle = 1.3884
	-E_dihed = 1.3447 E_impro = 0.0000 E_vdwl = 778.4134
	-E_coul = 14615.3192 E_long = -19421.2379 Press = -43.6440
	-Volume = 10987.3361
	+ 2 1.08986 4.253e-07
	+ 4 0.944876 0
	+ 5 0.99987 4.77009e-06
	+ 6 109.47 0.000524697
	+---------------- Step 2265000 ----- CPU = 7543.8793 (sec) ----------------
	+TotEng = -3338.4854 KinEng = 650.4819 Temp = 300.3072
	+PotEng = -3988.9673 E_bond = 1.5520 E_angle = 7.0943
	+E_dihed = 1.1238 E_impro = 0.0000 E_vdwl = 775.6668
	+E_coul = 14737.9933 E_long = -19512.3975 Press = 139.2486
	+Volume = 11056.8253
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 1.09007 2.96883e-07
	- 4 0.945062 0
	- 5 1.00007 7.00114e-06
	- 6 109.47 0.000489238
	----------------- Step 2270000 ----- CPU = 6230.1983 (sec) ----------------
	-TotEng = -3355.5828 KinEng = 628.1675 Temp = 290.0053
	-PotEng = -3983.7503 E_bond = 0.5582 E_angle = 1.5856
	-E_dihed = 0.2598 E_impro = 0.0000 E_vdwl = 748.2077
	-E_coul = 14689.0302 E_long = -19423.3917 Press = -70.4261
	-Volume = 10929.3171
	+ 2 1.09001 1.66654e-06
	+ 4 0.945012 0
	+ 5 1.00001 6.8688e-06
	+ 6 109.47 0.000648747
	+---------------- Step 2270000 ----- CPU = 7559.7721 (sec) ----------------
	+TotEng = -3360.4242 KinEng = 622.6866 Temp = 287.4749
	+PotEng = -3983.1108 E_bond = 0.1782 E_angle = 1.8026
	+E_dihed = 0.2492 E_impro = 0.0000 E_vdwl = 748.9086
	+E_coul = 14777.2247 E_long = -19511.4742 Press = -376.7132
	+Volume = 11040.4986
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 1.09006 6.87432e-08
	- 4 0.945053 0
	- 5 1.00006 3.89467e-06
	- 6 109.47 0.000362262
	----------------- Step 2275000 ----- CPU = 6243.3284 (sec) ----------------
	-TotEng = -3343.0149 KinEng = 629.4267 Temp = 290.5866
	-PotEng = -3972.4416 E_bond = 0.5257 E_angle = 1.6621
	-E_dihed = 0.3937 E_impro = 0.0000 E_vdwl = 756.0161
	-E_coul = 14690.0295 E_long = -19421.0687 Press = -582.8937
	-Volume = 11278.2541
	+ 2 1.09001 1.03796e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.01964e-06
	+ 6 109.47 0.000550738
	+---------------- Step 2275000 ----- CPU = 7575.7094 (sec) ----------------
	+TotEng = -3355.9305 KinEng = 642.0885 Temp = 296.4322
	+PotEng = -3998.0191 E_bond = 0.0052 E_angle = 5.6306
	+E_dihed = 1.0987 E_impro = 0.0000 E_vdwl = 716.1626
	+E_coul = 14787.1068 E_long = -19508.0229 Press = -817.4756
	+Volume = 10730.2180
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 1.09004 2.93906e-06
	- 4 0.945035 0
	- 5 1.00004 9.80684e-06
	- 6 109.47 0.00109773
	----------------- Step 2280000 ----- CPU = 6257.2659 (sec) ----------------
	-TotEng = -3326.5420 KinEng = 675.0631 Temp = 311.6555
	-PotEng = -4001.6051 E_bond = 0.1558 E_angle = 2.9093
	-E_dihed = 1.3235 E_impro = 0.0000 E_vdwl = 749.3055
	-E_coul = 14668.7604 E_long = -19424.0597 Press = -472.8784
	-Volume = 11063.7922
	+ 2 1.09016 6.67235e-07
	+ 4 0.945135 0
	+ 5 1.00015 8.05339e-06
	+ 6 109.47 0.000592295
	+---------------- Step 2280000 ----- CPU = 7593.8896 (sec) ----------------
	+TotEng = -3371.7446 KinEng = 634.5977 Temp = 292.9739
	+PotEng = -4006.3423 E_bond = 0.3685 E_angle = 2.3983
	+E_dihed = 0.6073 E_impro = 0.0000 E_vdwl = 771.7948
	+E_coul = 14733.7925 E_long = -19515.3036 Press = -244.0570
	+Volume = 11043.9117
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 1.08996 4.31075e-07
	- 4 0.944964 0
	- 5 0.999963 3.71913e-06
	- 6 109.47 0.000391825
	----------------- Step 2285000 ----- CPU = 6271.5486 (sec) ----------------
	-TotEng = -3379.8340 KinEng = 644.1018 Temp = 297.3616
	-PotEng = -4023.9358 E_bond = 0.6843 E_angle = 3.6433
	-E_dihed = 0.1172 E_impro = 0.0000 E_vdwl = 747.7692
	-E_coul = 14649.1638 E_long = -19425.3136 Press = -120.4478
	-Volume = 10730.5314
	+ 2 1.08993 9.34874e-08
	+ 4 0.944943 0
	+ 5 0.999941 4.82679e-06
	+ 6 109.47 0.000380374
	+---------------- Step 2285000 ----- CPU = 7611.2007 (sec) ----------------
	+TotEng = -3364.9087 KinEng = 633.3223 Temp = 292.3851
	+PotEng = -3998.2310 E_bond = 0.1269 E_angle = 1.9440
	+E_dihed = 0.2225 E_impro = 0.0000 E_vdwl = 747.0193
	+E_coul = 14766.7998 E_long = -19514.3434 Press = -73.7784
	+Volume = 10795.4490
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 1.08996 1.68757e-07
	- 4 0.944963 0
	- 5 0.999962 4.62741e-06
	- 6 109.47 0.000364331
	----------------- Step 2290000 ----- CPU = 6285.8279 (sec) ----------------
	-TotEng = -3301.8687 KinEng = 665.1684 Temp = 307.0875
	-PotEng = -3967.0371 E_bond = 1.4177 E_angle = 2.9124
	-E_dihed = 0.0896 E_impro = 0.0000 E_vdwl = 768.2154
	-E_coul = 14684.3607 E_long = -19424.0330 Press = 620.0856
	-Volume = 10863.3197
	+ 2 1.09009 1.83658e-06
	+ 4 0.945076 0
	+ 5 1.00008 1.11802e-05
	+ 6 109.47 0.000954322
	+---------------- Step 2290000 ----- CPU = 7628.7737 (sec) ----------------
	+TotEng = -3349.3813 KinEng = 662.5040 Temp = 305.8574
	+PotEng = -4011.8853 E_bond = 1.1707 E_angle = 3.0034
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 782.5981
	+E_coul = 14711.9635 E_long = -19510.7410 Press = 369.8092
	+Volume = 10895.7838
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 1.08983 5.46537e-07
	- 4 0.944853 1.44329e-15
	- 5 0.999846 4.04051e-06
	- 6 109.47 0.000406499
	----------------- Step 2295000 ----- CPU = 6299.8274 (sec) ----------------
	-TotEng = -3307.0618 KinEng = 646.0868 Temp = 298.2781
	-PotEng = -3953.1485 E_bond = 2.9144 E_angle = 2.3558
	-E_dihed = 0.7459 E_impro = 0.0000 E_vdwl = 760.4299
	-E_coul = 14699.3956 E_long = -19418.9902 Press = -47.9921
	-Volume = 10992.9327
	+ 2 1.09016 4.03449e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.34165e-06
	+ 6 109.47 0.000509314
	+---------------- Step 2295000 ----- CPU = 7646.0274 (sec) ----------------
	+TotEng = -3347.8769 KinEng = 656.1158 Temp = 302.9081
	+PotEng = -4003.9927 E_bond = 0.6896 E_angle = 3.1834
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 757.1483
	+E_coul = 14744.4697 E_long = -19509.9120 Press = -123.9757
	+Volume = 10971.0925
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 1.08992 1.01465e-06
	- 4 0.944929 0
	- 5 0.999926 5.81726e-06
	- 6 109.47 0.000466267
	----------------- Step 2300000 ----- CPU = 6313.3626 (sec) ----------------
	-TotEng = -3387.2696 KinEng = 631.3467 Temp = 291.4730
	-PotEng = -4018.6163 E_bond = 1.3437 E_angle = 4.5854
	-E_dihed = 0.5194 E_impro = 0.0000 E_vdwl = 808.9370
	-E_coul = 14588.2555 E_long = -19422.2574 Press = 804.7067
	-Volume = 10826.1252
	+ 2 1.08993 3.99973e-07
	+ 4 0.944937 0
	+ 5 0.999934 4.18436e-06
	+ 6 109.47 0.000426241
	+---------------- Step 2300000 ----- CPU = 7663.1699 (sec) ----------------
	+TotEng = -3258.6601 KinEng = 715.1087 Temp = 330.1433
	+PotEng = -3973.7688 E_bond = 0.7860 E_angle = 4.3374
	+E_dihed = 0.9335 E_impro = 0.0000 E_vdwl = 762.7554
	+E_coul = 14768.3578 E_long = -19510.9389 Press = 163.2607
	+Volume = 10944.2745
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 1.09001 2.04705e-06
	- 4 0.945005 0
	- 5 1.00001 6.72377e-06
	- 6 109.47 0.000533523
	----------------- Step 2305000 ----- CPU = 6326.9004 (sec) ----------------
	-TotEng = -3323.1472 KinEng = 667.9493 Temp = 308.3713
	-PotEng = -3991.0965 E_bond = 2.5375 E_angle = 3.0234
	-E_dihed = 0.7150 E_impro = 0.0000 E_vdwl = 797.7351
	-E_coul = 14631.6176 E_long = -19426.7251 Press = 766.2138
	-Volume = 10921.5738
	+ 2 1.09006 7.99548e-07
	+ 4 0.945053 0
	+ 5 1.00006 4.43166e-06
	+ 6 109.47 0.000400429
	+---------------- Step 2305000 ----- CPU = 7680.3336 (sec) ----------------
	+TotEng = -3376.3841 KinEng = 645.7423 Temp = 298.1190
	+PotEng = -4022.1264 E_bond = 0.6590 E_angle = 3.8933
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 782.5538
	+E_coul = 14702.2251 E_long = -19511.6600 Press = -68.1785
	+Volume = 11003.9890
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 1.08983 3.11906e-06
	- 4 0.944855 0
	- 5 0.999848 6.31413e-06
	- 6 109.47 0.000726563
	----------------- Step 2310000 ----- CPU = 6340.6506 (sec) ----------------
	-TotEng = -3325.3250 KinEng = 661.6710 Temp = 305.4728
	-PotEng = -3986.9960 E_bond = 0.4903 E_angle = 5.9643
	-E_dihed = 0.1293 E_impro = 0.0000 E_vdwl = 794.8979
	-E_coul = 14634.4730 E_long = -19422.9507 Press = 713.5382
	-Volume = 10785.9412
	+ 2 1.08992 1.90703e-06
	+ 4 0.944931 0
	+ 5 0.999929 7.02564e-06
	+ 6 109.47 0.00066118
	+---------------- Step 2310000 ----- CPU = 7697.3050 (sec) ----------------
	+TotEng = -3395.0170 KinEng = 634.7641 Temp = 293.0507
	+PotEng = -4029.7810 E_bond = 0.3918 E_angle = 3.3302
	+E_dihed = 1.0799 E_impro = 0.0000 E_vdwl = 803.0415
	+E_coul = 14673.2661 E_long = -19510.8905 Press = 625.2607
	+Volume = 10931.4526
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 1.09001 2.92776e-06
	- 4 0.945013 0
	- 5 1.00001 7.34898e-06
	- 6 109.47 0.000695686
	----------------- Step 2315000 ----- CPU = 6354.1872 (sec) ----------------
	-TotEng = -3403.6128 KinEng = 644.2320 Temp = 297.4218
	-PotEng = -4047.8449 E_bond = 0.3735 E_angle = 4.7523
	-E_dihed = 0.4777 E_impro = 0.0000 E_vdwl = 769.4480
	-E_coul = 14600.9843 E_long = -19423.8807 Press = -429.1274
	-Volume = 10913.6254
	+ 2 1.08983 1.7098e-06
	+ 4 0.944854 0
	+ 5 0.999846 8.71044e-06
	+ 6 109.47 0.00060087
	+---------------- Step 2315000 ----- CPU = 7714.3298 (sec) ----------------
	+TotEng = -3288.6717 KinEng = 651.4103 Temp = 300.7358
	+PotEng = -3940.0820 E_bond = 0.1354 E_angle = 2.9324
	+E_dihed = 0.2195 E_impro = 0.0000 E_vdwl = 802.1006
	+E_coul = 14761.7652 E_long = -19507.2352 Press = 1202.4123
	+Volume = 10911.4436
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 1.09001 1.8202e-06
	- 4 0.945007 0
	- 5 1.00001 8.60048e-06
	- 6 109.47 0.000683098
	----------------- Step 2320000 ----- CPU = 6367.9904 (sec) ----------------
	-TotEng = -3240.0903 KinEng = 686.0779 Temp = 316.7407
	-PotEng = -3926.1682 E_bond = 1.3736 E_angle = 3.1225
	-E_dihed = 0.4038 E_impro = 0.0000 E_vdwl = 734.8587
	-E_coul = 14757.0747 E_long = -19423.0016 Press = 190.2228
	-Volume = 10803.7291
	+ 2 1.0899 9.5974e-07
	+ 4 0.944913 0
	+ 5 0.999911 8.25306e-06
	+ 6 109.47 0.000696874
	+---------------- Step 2320000 ----- CPU = 7731.2961 (sec) ----------------
	+TotEng = -3333.9011 KinEng = 627.1221 Temp = 289.5227
	+PotEng = -3961.0233 E_bond = 0.0152 E_angle = 3.2017
	+E_dihed = 0.3468 E_impro = 0.0000 E_vdwl = 696.5600
	+E_coul = 14852.2860 E_long = -19513.4330 Press = -942.5840
	+Volume = 10886.4456
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 1.09011 1.20077e-06
	- 4 0.945096 0
	- 5 1.0001 4.50716e-06
	- 6 109.47 0.000427959
	----------------- Step 2325000 ----- CPU = 6381.6518 (sec) ----------------
	-TotEng = -3361.6412 KinEng = 637.6422 Temp = 294.3795
	-PotEng = -3999.2834 E_bond = 0.9764 E_angle = 2.2120
	-E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 762.5651
	-E_coul = 14655.4489 E_long = -19421.1260 Press = -189.4967
	-Volume = 11066.7636
	+ 2 1.08994 2.88023e-06
	+ 4 0.944948 0
	+ 5 0.999946 9.34567e-06
	+ 6 109.47 0.000890166
	+---------------- Step 2325000 ----- CPU = 7748.4755 (sec) ----------------
	+TotEng = -3319.2002 KinEng = 662.3341 Temp = 305.7789
	+PotEng = -3981.5343 E_bond = 0.1689 E_angle = 3.0691
	+E_dihed = 0.1042 E_impro = 0.0000 E_vdwl = 727.2639
	+E_coul = 14797.4693 E_long = -19509.6097 Press = -574.2034
	+Volume = 10960.1550
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 1.09004 1.11284e-07
	- 4 0.945039 0
	- 5 1.00004 4.58416e-06
	- 6 109.47 0.000441207
	----------------- Step 2330000 ----- CPU = 6395.2761 (sec) ----------------
	-TotEng = -3308.9639 KinEng = 669.7528 Temp = 309.2039
	-PotEng = -3978.7166 E_bond = 0.6054 E_angle = 4.6174
	-E_dihed = 0.6080 E_impro = 0.0000 E_vdwl = 795.7009
	-E_coul = 14644.4470 E_long = -19424.6954 Press = 488.0523
	-Volume = 11030.4163
	+ 2 1.0899 9.67982e-07
	+ 4 0.944914 0
	+ 5 0.99991 3.7771e-06
	+ 6 109.47 0.000463426
	+---------------- Step 2330000 ----- CPU = 7764.9907 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 668.3098 Temp = 308.5377
	+PotEng = -3979.7200 E_bond = 0.5338 E_angle = 2.1320
	+E_dihed = 0.2971 E_impro = 0.0000 E_vdwl = 714.3440
	+E_coul = 14813.4114 E_long = -19510.4382 Press = -859.7667
	+Volume = 10960.1718
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 1.08993 9.75781e-07
	- 4 0.944938 0
	- 5 0.999936 6.143e-06
	- 6 109.47 0.00059359
	----------------- Step 2335000 ----- CPU = 6408.9956 (sec) ----------------
	-TotEng = -3413.5676 KinEng = 641.0959 Temp = 295.9739
	-PotEng = -4054.6635 E_bond = 0.4929 E_angle = 3.3752
	-E_dihed = 1.5544 E_impro = 0.0000 E_vdwl = 773.5611
	-E_coul = 14589.9714 E_long = -19423.6184 Press = -25.0754
	-Volume = 10695.7521
	+ 2 1.09005 1.49745e-06
	+ 4 0.945046 0
	+ 5 1.00005 5.07988e-06
	+ 6 109.47 0.00058337
	+---------------- Step 2335000 ----- CPU = 7781.7705 (sec) ----------------
	+TotEng = -3319.6309 KinEng = 662.2824 Temp = 305.7551
	+PotEng = -3981.9134 E_bond = 1.2236 E_angle = 2.8155
	+E_dihed = 0.6398 E_impro = 0.0000 E_vdwl = 732.6696
	+E_coul = 14790.5061 E_long = -19509.7680 Press = -69.2268
	+Volume = 10700.9555
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 1.09 3.30094e-07
	- 4 0.945 0
	- 5 1 4.35721e-06
	- 6 109.47 0.000361972
	----------------- Step 2340000 ----- CPU = 6422.9631 (sec) ----------------
	-TotEng = -3364.4098 KinEng = 671.8632 Temp = 310.1782
	-PotEng = -4036.2730 E_bond = 0.2822 E_angle = 6.4556
	-E_dihed = 0.8645 E_impro = 0.0000 E_vdwl = 749.4501
	-E_coul = 14627.9698 E_long = -19421.2951 Press = -802.7284
	-Volume = 10993.4136
	+ 2 1.09003 3.67633e-07
	+ 4 0.945029 0
	+ 5 1.00003 3.88224e-06
	+ 6 109.47 0.000348713
	+---------------- Step 2340000 ----- CPU = 7798.4622 (sec) ----------------
	+TotEng = -3339.6482 KinEng = 642.5144 Temp = 296.6288
	+PotEng = -3982.1626 E_bond = 0.5664 E_angle = 1.2656
	+E_dihed = 0.6237 E_impro = 0.0000 E_vdwl = 730.5593
	+E_coul = 14794.1572 E_long = -19509.3348 Press = -581.6387
	+Volume = 11036.8374
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 1.08993 1.19969e-06
	- 4 0.944942 0
	- 5 0.999941 7.92027e-06
	- 6 109.47 0.000549325
	----------------- Step 2345000 ----- CPU = 6437.1077 (sec) ----------------
	-TotEng = -3319.7174 KinEng = 653.4654 Temp = 301.6846
	-PotEng = -3973.1829 E_bond = 0.9284 E_angle = 4.2202
	-E_dihed = 0.5950 E_impro = 0.0000 E_vdwl = 749.8403
	-E_coul = 14690.6036 E_long = -19419.3704 Press = -92.6223
	-Volume = 10979.4597
	+ 2 1.09005 2.43892e-07
	+ 4 0.945046 0
	+ 5 1.00005 3.82813e-06
	+ 6 109.47 0.000410002
	+---------------- Step 2345000 ----- CPU = 7815.3555 (sec) ----------------
	+TotEng = -3305.0263 KinEng = 675.9810 Temp = 312.0793
	+PotEng = -3981.0073 E_bond = 0.1118 E_angle = 3.4403
	+E_dihed = 1.3019 E_impro = 0.0000 E_vdwl = 744.5216
	+E_coul = 14782.5429 E_long = -19512.9258 Press = -272.0008
	+Volume = 11057.3587
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 1.08999 6.8909e-07
	- 4 0.94499 0
	- 5 0.99999 4.89606e-06
	- 6 109.47 0.000376926
	----------------- Step 2350000 ----- CPU = 6451.5575 (sec) ----------------
	-TotEng = -3248.8442 KinEng = 658.3353 Temp = 303.9328
	-PotEng = -3907.1796 E_bond = 0.2287 E_angle = 5.6228
	-E_dihed = 0.6472 E_impro = 0.0000 E_vdwl = 748.5963
	-E_coul = 14761.6680 E_long = -19423.9426 Press = 27.7943
	-Volume = 11051.9488
	+ 2 1.09008 4.61678e-07
	+ 4 0.945073 0
	+ 5 1.00008 3.84904e-06
	+ 6 109.47 0.000350841
	+---------------- Step 2350000 ----- CPU = 7832.7329 (sec) ----------------
	+TotEng = -3348.9015 KinEng = 634.9372 Temp = 293.1306
	+PotEng = -3983.8387 E_bond = 1.5754 E_angle = 4.5247
	+E_dihed = 0.0634 E_impro = 0.0000 E_vdwl = 739.0015
	+E_coul = 14783.4789 E_long = -19512.4824 Press = -2.0180
	+Volume = 10765.0999
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 1.09006 5.99338e-07
	- 4 0.945056 0
	- 5 1.00006 5.88853e-06
	- 6 109.47 0.000509908
	----------------- Step 2355000 ----- CPU = 6465.2971 (sec) ----------------
	-TotEng = -3265.2959 KinEng = 672.1470 Temp = 310.3092
	-PotEng = -3937.4428 E_bond = 1.6704 E_angle = 12.0395
	-E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 800.4385
	-E_coul = 14668.1070 E_long = -19420.3109 Press = 1073.1204
	-Volume = 10813.9219
	+ 2 1.09016 4.44161e-07
	+ 4 0.94514 0
	+ 5 1.00015 3.77968e-06
	+ 6 109.47 0.000426588
	+---------------- Step 2355000 ----- CPU = 7849.3404 (sec) ----------------
	+TotEng = -3307.5319 KinEng = 661.8702 Temp = 305.5648
	+PotEng = -3969.4022 E_bond = 1.0023 E_angle = 3.9520
	+E_dihed = 1.7594 E_impro = 0.0000 E_vdwl = 747.0020
	+E_coul = 14788.3130 E_long = -19511.4308 Press = -333.1660
	+Volume = 11012.9498
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 1.09005 3.29546e-06
	- 4 0.94504 0
	- 5 1.00004 6.58375e-06
	- 6 109.47 0.000676429
	----------------- Step 2360000 ----- CPU = 6479.5343 (sec) ----------------
	-TotEng = -3383.9113 KinEng = 630.3345 Temp = 291.0057
	-PotEng = -4014.2458 E_bond = 0.9669 E_angle = 6.0123
	-E_dihed = 1.3393 E_impro = 0.0000 E_vdwl = 763.3326
	-E_coul = 14638.0652 E_long = -19423.9622 Press = -565.4724
	-Volume = 11014.7685
	+ 2 1.09004 4.01336e-06
	+ 4 0.945039 0
	+ 5 1.00004 9.59861e-06
	+ 6 109.47 0.0010319
	+---------------- Step 2360000 ----- CPU = 7866.2351 (sec) ----------------
	+TotEng = -3379.0886 KinEng = 636.2612 Temp = 293.7419
	+PotEng = -4015.3498 E_bond = 0.4076 E_angle = 6.8003
	+E_dihed = 0.3277 E_impro = 0.0000 E_vdwl = 782.4524
	+E_coul = 14705.8947 E_long = -19511.2323 Press = -345.9638
	+Volume = 11172.2516
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 1.09004 7.15959e-06
	- 4 0.945037 0
	- 5 1.00004 1.38003e-05
	- 6 109.47 0.00132636
	----------------- Step 2365000 ----- CPU = 6493.6315 (sec) ----------------
	-TotEng = -3343.8817 KinEng = 668.3997 Temp = 308.5793
	-PotEng = -4012.2815 E_bond = 0.5309 E_angle = 3.5429
	-E_dihed = 0.1053 E_impro = 0.0000 E_vdwl = 815.2020
	-E_coul = 14591.4454 E_long = -19423.1079 Press = 1274.6307
	-Volume = 10753.5980
	+ 2 1.08988 6.67315e-06
	+ 4 0.944901 0
	+ 5 0.999893 8.80395e-06
	+ 6 109.47 0.00102701
	+---------------- Step 2365000 ----- CPU = 7883.0065 (sec) ----------------
	+TotEng = -3382.2518 KinEng = 643.4949 Temp = 297.0815
	+PotEng = -4025.7467 E_bond = 0.4029 E_angle = 4.7562
	+E_dihed = 0.4395 E_impro = 0.0000 E_vdwl = 804.6748
	+E_coul = 14678.6084 E_long = -19514.6285 Press = 694.4564
	+Volume = 10898.2362
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 1.08995 7.22025e-07
	- 4 0.94496 0
	- 5 0.999958 4.46522e-06
	- 6 109.47 0.000423174
	----------------- Step 2370000 ----- CPU = 6507.6792 (sec) ----------------
	-TotEng = -3402.2407 KinEng = 650.6366 Temp = 300.3786
	-PotEng = -4052.8773 E_bond = 0.3623 E_angle = 4.7182
	-E_dihed = 0.4689 E_impro = 0.0000 E_vdwl = 754.4029
	-E_coul = 14612.5865 E_long = -19425.4161 Press = -143.8644
	-Volume = 10703.1364
	+ 2 1.08999 8.77792e-07
	+ 4 0.94499 0
	+ 5 0.99999 3.47679e-06
	+ 6 109.47 0.000391494
	+---------------- Step 2370000 ----- CPU = 7899.7567 (sec) ----------------
	+TotEng = -3349.6036 KinEng = 650.2645 Temp = 300.2068
	+PotEng = -3999.8680 E_bond = 0.8405 E_angle = 3.0076
	+E_dihed = 0.4050 E_impro = 0.0000 E_vdwl = 790.9808
	+E_coul = 14717.8903 E_long = -19512.9922 Press = 482.7137
	+Volume = 11036.1177
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 1.09005 3.42834e-07
	- 4 0.945041 0
	- 5 1.00004 3.94918e-06
	- 6 109.47 0.000377761
	----------------- Step 2375000 ----- CPU = 6521.9598 (sec) ----------------
	-TotEng = -3352.5621 KinEng = 682.9705 Temp = 315.3061
	-PotEng = -4035.5326 E_bond = 1.2683 E_angle = 4.5388
	-E_dihed = 0.2481 E_impro = 0.0000 E_vdwl = 780.8982
	-E_coul = 14603.8895 E_long = -19426.3755 Press = 133.5115
	-Volume = 10863.5178
	+ 2 1.0899 1.50355e-06
	+ 4 0.944909 0
	+ 5 0.999905 3.76658e-06
	+ 6 109.47 0.000383507
	+---------------- Step 2375000 ----- CPU = 7916.3794 (sec) ----------------
	+TotEng = -3323.4039 KinEng = 659.7949 Temp = 304.6067
	+PotEng = -3983.1988 E_bond = 0.7935 E_angle = 3.4385
	+E_dihed = 0.1116 E_impro = 0.0000 E_vdwl = 766.9427
	+E_coul = 14756.5138 E_long = -19510.9989 Press = 232.2734
	+Volume = 11078.9119
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 1.09005 8.7821e-07
	- 4 0.945046 0
	- 5 1.00005 4.49839e-06
	- 6 109.47 0.000374043
	----------------- Step 2380000 ----- CPU = 6535.3114 (sec) ----------------
	-TotEng = -3415.4615 KinEng = 634.6268 Temp = 292.9874
	-PotEng = -4050.0884 E_bond = 1.6237 E_angle = 4.8731
	-E_dihed = 0.5768 E_impro = 0.0000 E_vdwl = 852.3755
	-E_coul = 14514.0113 E_long = -19423.5489 Press = 1390.4032
	-Volume = 10681.3968
	+ 2 1.08992 7.64164e-07
	+ 4 0.944928 0
	+ 5 0.999925 5.78322e-06
	+ 6 109.47 0.000703636
	+---------------- Step 2380000 ----- CPU = 7932.0120 (sec) ----------------
	+TotEng = -3388.8570 KinEng = 631.5964 Temp = 291.5883
	+PotEng = -4020.4534 E_bond = 0.1151 E_angle = 7.2266
	+E_dihed = 0.2337 E_impro = 0.0000 E_vdwl = 810.2263
	+E_coul = 14673.2970 E_long = -19511.5521 Press = 571.1572
	+Volume = 10921.6045
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 1.08987 8.01185e-07
	- 4 0.944892 0
	- 5 0.999886 4.43498e-06
	- 6 109.47 0.000372548
	----------------- Step 2385000 ----- CPU = 6548.6373 (sec) ----------------
	-TotEng = -3362.1326 KinEng = 641.0151 Temp = 295.9366
	-PotEng = -4003.1477 E_bond = 0.7477 E_angle = 2.2048
	-E_dihed = 0.4838 E_impro = 0.0000 E_vdwl = 744.0323
	-E_coul = 14672.6484 E_long = -19423.2647 Press = -173.3037
	-Volume = 10737.0154
	+ 2 1.09002 6.24492e-07
	+ 4 0.945016 0
	+ 5 1.00002 4.97756e-06
	+ 6 109.47 0.000448533
	+---------------- Step 2385000 ----- CPU = 7947.6527 (sec) ----------------
	+TotEng = -3380.3285 KinEng = 629.1012 Temp = 290.4363
	+PotEng = -4009.4297 E_bond = 0.2561 E_angle = 5.9776
	+E_dihed = 0.9036 E_impro = 0.0000 E_vdwl = 781.4969
	+E_coul = 14716.1986 E_long = -19514.2625 Press = 82.4451
	+Volume = 10929.3402
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 1.08998 3.01261e-06
	- 4 0.944983 0
	- 5 0.999983 6.84358e-06
	- 6 109.47 0.000615977
	----------------- Step 2390000 ----- CPU = 6561.5002 (sec) ----------------
	-TotEng = -3302.5056 KinEng = 653.8627 Temp = 301.8680
	-PotEng = -3956.3683 E_bond = 0.0098 E_angle = 3.5470
	-E_dihed = 0.7177 E_impro = 0.0000 E_vdwl = 731.2423
	-E_coul = 14730.1540 E_long = -19422.0390 Press = -546.2636
	-Volume = 11235.3671
	+ 2 1.09003 2.14587e-06
	+ 4 0.945026 0
	+ 5 1.00003 8.09459e-06
	+ 6 109.47 0.000694253
	+---------------- Step 2390000 ----- CPU = 7963.5464 (sec) ----------------
	+TotEng = -3316.0124 KinEng = 672.8948 Temp = 310.6545
	+PotEng = -3988.9072 E_bond = 0.1803 E_angle = 5.4365
	+E_dihed = 0.2854 E_impro = 0.0000 E_vdwl = 831.9342
	+E_coul = 14687.6139 E_long = -19514.3574 Press = 1164.0252
	+Volume = 11064.3018
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 1.08998 1.33155e-06
	- 4 0.944983 1.44329e-15
	- 5 0.999984 4.44327e-06
	- 6 109.47 0.000506105
	----------------- Step 2395000 ----- CPU = 6574.4867 (sec) ----------------
	-TotEng = -3368.5172 KinEng = 641.4416 Temp = 296.1335
	-PotEng = -4009.9588 E_bond = 0.4295 E_angle = 4.5963
	-E_dihed = 0.1425 E_impro = 0.0000 E_vdwl = 765.9822
	-E_coul = 14643.0405 E_long = -19424.1498 Press = -274.7630
	-Volume = 11021.5048
	+ 2 1.0899 2.21582e-07
	+ 4 0.944916 0
	+ 5 0.999912 4.3312e-06
	+ 6 109.47 0.000350865
	+---------------- Step 2395000 ----- CPU = 7979.0299 (sec) ----------------
	+TotEng = -3372.4318 KinEng = 632.2362 Temp = 291.8837
	+PotEng = -4004.6680 E_bond = 0.3651 E_angle = 3.2349
	+E_dihed = 1.1200 E_impro = 0.0000 E_vdwl = 749.5128
	+E_coul = 14751.6928 E_long = -19510.5937 Press = -859.8524
	+Volume = 11286.3160
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 1.08996 1.02019e-06
	- 4 0.944964 0
	- 5 0.999962 4.80035e-06
	- 6 109.47 0.000399291
	----------------- Step 2400000 ----- CPU = 6587.9650 (sec) ----------------
	-TotEng = -3328.2863 KinEng = 656.8808 Temp = 303.2613
	-PotEng = -3985.1671 E_bond = 0.4449 E_angle = 1.8205
	-E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 789.6982
	-E_coul = 14644.6280 E_long = -19422.3705 Press = 624.3920
	-Volume = 10937.4396
	+ 2 1.09006 1.63263e-06
	+ 4 0.945049 0
	+ 5 1.00005 6.99652e-06
	+ 6 109.47 0.000551527
	+---------------- Step 2400000 ----- CPU = 7994.8126 (sec) ----------------
	+TotEng = -3432.7804 KinEng = 614.3235 Temp = 283.6139
	+PotEng = -4047.1039 E_bond = 2.3070 E_angle = 2.1689
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 737.9489
	+E_coul = 14721.4518 E_long = -19511.4393 Press = -725.3280
	+Volume = 10965.0593
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 1.08995 1.00941e-06
	- 4 0.94496 0
	- 5 0.999959 3.8285e-06
	- 6 109.47 0.000362241
	----------------- Step 2405000 ----- CPU = 6602.0782 (sec) ----------------
	-TotEng = -3390.4484 KinEng = 665.6512 Temp = 307.3104
	-PotEng = -4056.0996 E_bond = 0.6993 E_angle = 3.2143
	-E_dihed = 1.0604 E_impro = 0.0000 E_vdwl = 813.3595
	-E_coul = 14552.2708 E_long = -19426.7039 Press = 568.4693
	-Volume = 10736.8631
	+ 2 1.08992 1.67244e-06
	+ 4 0.944934 0
	+ 5 0.999932 1.04096e-05
	+ 6 109.47 0.000904696
	+---------------- Step 2405000 ----- CPU = 8012.1206 (sec) ----------------
	+TotEng = -3348.6223 KinEng = 656.9904 Temp = 303.3119
	+PotEng = -4005.6127 E_bond = 0.4604 E_angle = 4.8098
	+E_dihed = 0.4553 E_impro = 0.0000 E_vdwl = 749.7900
	+E_coul = 14751.6442 E_long = -19512.7725 Press = -333.2014
	+Volume = 10917.7040
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 1.09002 2.18118e-07
	- 4 0.945017 0
	- 5 1.00002 5.29654e-06
	- 6 109.47 0.000485747
	----------------- Step 2410000 ----- CPU = 6616.6834 (sec) ----------------
	-TotEng = -3346.6558 KinEng = 643.8068 Temp = 297.2255
	-PotEng = -3990.4626 E_bond = 1.9885 E_angle = 5.8473
	-E_dihed = 0.7932 E_impro = 0.0000 E_vdwl = 814.1264
	-E_coul = 14611.6333 E_long = -19424.8513 Press = 1342.5929
	-Volume = 10728.7180
	+ 2 1.08993 1.49739e-06
	+ 4 0.944937 0
	+ 5 0.999934 5.9177e-06
	+ 6 109.47 0.00045783
	+---------------- Step 2410000 ----- CPU = 8029.5753 (sec) ----------------
	+TotEng = -3362.4090 KinEng = 667.8057 Temp = 308.3050
	+PotEng = -4030.2147 E_bond = 1.1105 E_angle = 5.5827
	+E_dihed = 0.2283 E_impro = 0.0000 E_vdwl = 747.5708
	+E_coul = 14729.0757 E_long = -19513.7828 Press = -270.8462
	+Volume = 10827.0818
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 1.08987 3.60001e-06
	- 4 0.944884 0
	- 5 0.999878 6.64115e-06
	- 6 109.47 0.000691271
	----------------- Step 2415000 ----- CPU = 6631.4297 (sec) ----------------
	-TotEng = -3315.4909 KinEng = 666.1382 Temp = 307.5352
	-PotEng = -3981.6291 E_bond = 0.5677 E_angle = 5.5353
	-E_dihed = 0.2041 E_impro = 0.0000 E_vdwl = 735.3411
	-E_coul = 14699.6034 E_long = -19422.8807 Press = -733.6592
	-Volume = 11007.1719
	+ 2 1.0901 1.60651e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.18409e-05
	+ 6 109.47 0.000792685
	+---------------- Step 2415000 ----- CPU = 8046.7380 (sec) ----------------
	+TotEng = -3345.8306 KinEng = 667.5893 Temp = 308.2051
	+PotEng = -4013.4199 E_bond = 1.1733 E_angle = 4.3072
	+E_dihed = 0.1475 E_impro = 0.0000 E_vdwl = 741.0729
	+E_coul = 14752.0192 E_long = -19512.1400 Press = -567.9530
	+Volume = 10976.2561
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 1.0899 8.87213e-06
	- 4 0.944918 0
	- 5 0.999912 9.48557e-06
	- 6 109.47 0.00112953
	----------------- Step 2420000 ----- CPU = 6646.1040 (sec) ----------------
	-TotEng = -3314.5590 KinEng = 665.6613 Temp = 307.3150
	-PotEng = -3980.2203 E_bond = 0.4376 E_angle = 3.9316
	-E_dihed = 1.0586 E_impro = 0.0000 E_vdwl = 708.6212
	-E_coul = 14728.6159 E_long = -19422.8852 Press = -982.5112
	-Volume = 10907.5629
	+ 2 1.09007 2.63366e-07
	+ 4 0.945064 0
	+ 5 1.00007 5.40119e-06
	+ 6 109.47 0.000357236
	+---------------- Step 2420000 ----- CPU = 8064.4434 (sec) ----------------
	+TotEng = -3362.1797 KinEng = 645.6956 Temp = 298.0975
	+PotEng = -4007.8754 E_bond = 0.0501 E_angle = 3.5793
	+E_dihed = 0.4507 E_impro = 0.0000 E_vdwl = 805.0945
	+E_coul = 14694.7537 E_long = -19511.8037 Press = 688.3778
	+Volume = 10908.3348
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 1.08995 2.98548e-06
	- 4 0.944953 0
	- 5 0.999952 1.08285e-05
	- 6 109.47 0.000901051
	----------------- Step 2425000 ----- CPU = 6659.8546 (sec) ----------------
	-TotEng = -3290.8747 KinEng = 655.8713 Temp = 302.7953
	-PotEng = -3946.7460 E_bond = 0.1685 E_angle = 6.3146
	-E_dihed = 0.2044 E_impro = 0.0000 E_vdwl = 784.7728
	-E_coul = 14685.7170 E_long = -19423.9234 Press = 819.1515
	-Volume = 11010.9945
	+ 2 1.09012 9.79231e-08
	+ 4 0.945108 0
	+ 5 1.00012 3.3352e-06
	+ 6 109.47 0.000368694
	+---------------- Step 2425000 ----- CPU = 8081.4098 (sec) ----------------
	+TotEng = -3366.4605 KinEng = 635.8621 Temp = 293.5577
	+PotEng = -4002.3227 E_bond = 0.1061 E_angle = 3.5977
	+E_dihed = 1.1273 E_impro = 0.0000 E_vdwl = 786.6073
	+E_coul = 14717.1627 E_long = -19510.9237 Press = 284.1108
	+Volume = 10882.1481
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 1.09 2.05953e-06
	- 4 0.945001 0
	- 5 1 9.45619e-06
	- 6 109.47 0.000747006
	----------------- Step 2430000 ----- CPU = 6673.9245 (sec) ----------------
	-TotEng = -3394.1807 KinEng = 657.6970 Temp = 303.6382
	-PotEng = -4051.8778 E_bond = 0.5266 E_angle = 6.9015
	-E_dihed = 2.1283 E_impro = 0.0000 E_vdwl = 810.8986
	-E_coul = 14548.9181 E_long = -19421.2510 Press = 297.8319
	-Volume = 10974.9943
	+ 2 1.09004 1.93926e-06
	+ 4 0.945036 0
	+ 5 1.00004 6.08662e-06
	+ 6 109.47 0.000510297
	+---------------- Step 2430000 ----- CPU = 8098.8708 (sec) ----------------
	+TotEng = -3366.6830 KinEng = 621.4523 Temp = 286.9051
	+PotEng = -3988.1353 E_bond = 2.0405 E_angle = 2.6133
	+E_dihed = 0.5686 E_impro = 0.0000 E_vdwl = 760.9360
	+E_coul = 14757.5671 E_long = -19511.8608 Press = -351.7155
	+Volume = 10953.7842
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 1.08988 1.25623e-06
	- 4 0.944898 0
	- 5 0.999893 5.86155e-06
	- 6 109.47 0.00046705
	----------------- Step 2435000 ----- CPU = 6688.0185 (sec) ----------------
	-TotEng = -3341.4202 KinEng = 670.4814 Temp = 309.5403
	-PotEng = -4011.9017 E_bond = 1.6073 E_angle = 5.7196
	-E_dihed = 1.2866 E_impro = 0.0000 E_vdwl = 713.7500
	-E_coul = 14690.9439 E_long = -19425.2091 Press = -1382.3209
	-Volume = 11006.9211
	+ 2 1.08995 2.68157e-06
	+ 4 0.944958 0
	+ 5 0.999957 6.91952e-06
	+ 6 109.47 0.000832026
	+---------------- Step 2435000 ----- CPU = 8116.4313 (sec) ----------------
	+TotEng = -3362.9025 KinEng = 655.6318 Temp = 302.6847
	+PotEng = -4018.5342 E_bond = 0.3322 E_angle = 4.5969
	+E_dihed = 1.8394 E_impro = 0.0000 E_vdwl = 793.6436
	+E_coul = 14694.0334 E_long = -19512.9797 Press = 285.5034
	+Volume = 10989.7902
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 1.09009 1.41602e-06
	- 4 0.945078 0
	- 5 1.00008 4.56267e-06
	- 6 109.47 0.000610558
	----------------- Step 2440000 ----- CPU = 6702.0709 (sec) ----------------
	-TotEng = -3230.4587 KinEng = 685.2121 Temp = 316.3410
	-PotEng = -3915.6708 E_bond = 0.1760 E_angle = 3.3099
	-E_dihed = 0.1790 E_impro = 0.0000 E_vdwl = 710.9823
	-E_coul = 14795.3486 E_long = -19425.6665 Press = -508.5925
	-Volume = 11144.6824
	+ 2 1.08999 1.2868e-06
	+ 4 0.944989 0
	+ 5 0.999989 8.02105e-06
	+ 6 109.47 0.000782924
	+---------------- Step 2440000 ----- CPU = 8133.8384 (sec) ----------------
	+TotEng = -3319.8497 KinEng = 678.0402 Temp = 313.0299
	+PotEng = -3997.8899 E_bond = 0.1328 E_angle = 3.1599
	+E_dihed = 0.5884 E_impro = 0.0000 E_vdwl = 791.6143
	+E_coul = 14718.5283 E_long = -19511.9135 Press = -17.8912
	+Volume = 11245.9545
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 1.09003 1.69485e-06
	- 4 0.945029 0
	- 5 1.00003 7.053e-06
	- 6 109.47 0.00061847
	----------------- Step 2445000 ----- CPU = 6715.6990 (sec) ----------------
	-TotEng = -3361.3104 KinEng = 645.0763 Temp = 297.8116
	-PotEng = -4006.3868 E_bond = 0.5290 E_angle = 2.8748
	-E_dihed = 0.1315 E_impro = 0.0000 E_vdwl = 794.4595
	-E_coul = 14619.7668 E_long = -19424.1484 Press = 444.3685
	-Volume = 10890.4868
	+ 2 1.09001 1.14245e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.90532e-06
	+ 6 109.47 0.00036211
	+---------------- Step 2445000 ----- CPU = 8151.6069 (sec) ----------------
	+TotEng = -3390.1568 KinEng = 661.4850 Temp = 305.3869
	+PotEng = -4051.6418 E_bond = 1.0695 E_angle = 2.2572
	+E_dihed = 0.9502 E_impro = 0.0000 E_vdwl = 779.1705
	+E_coul = 14676.5827 E_long = -19511.6720 Press = -311.6090
	+Volume = 10892.4263
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 1.09012 8.38042e-07
	- 4 0.945104 0
	- 5 1.00011 5.54423e-06
	- 6 109.47 0.00042168
	----------------- Step 2450000 ----- CPU = 6729.2854 (sec) ----------------
	-TotEng = -3395.4433 KinEng = 610.4982 Temp = 281.8479
	-PotEng = -4005.9415 E_bond = 0.5240 E_angle = 6.2299
	-E_dihed = 0.0986 E_impro = 0.0000 E_vdwl = 807.6162
	-E_coul = 14603.5988 E_long = -19424.0090 Press = 904.4746
	-Volume = 10708.0410
	+ 2 1.09005 1.09593e-06
	+ 4 0.945045 0
	+ 5 1.00005 5.78459e-06
	+ 6 109.47 0.00044433
	+---------------- Step 2450000 ----- CPU = 8169.1524 (sec) ----------------
	+TotEng = -3396.7302 KinEng = 597.1958 Temp = 275.7066
	+PotEng = -3993.9260 E_bond = 0.2908 E_angle = 4.3531
	+E_dihed = 0.9276 E_impro = 0.0000 E_vdwl = 738.7807
	+E_coul = 14773.6416 E_long = -19511.9198 Press = -563.0310
	+Volume = 11016.0470
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 1.09004 1.45235e-06
	- 4 0.945036 0
	- 5 1.00004 4.86132e-06
	- 6 109.47 0.000592806
	----------------- Step 2455000 ----- CPU = 6743.0130 (sec) ----------------
	-TotEng = -3309.9286 KinEng = 629.7923 Temp = 290.7554
	-PotEng = -3939.7209 E_bond = 0.4842 E_angle = 4.3962
	-E_dihed = 0.1769 E_impro = 0.0000 E_vdwl = 727.2508
	-E_coul = 14751.3912 E_long = -19423.4201 Press = -365.6890
	-Volume = 10974.8005
	+ 2 1.09004 4.00279e-06
	+ 4 0.945033 0
	+ 5 1.00003 9.21636e-06
	+ 6 109.47 0.00104712
	+---------------- Step 2455000 ----- CPU = 8185.8981 (sec) ----------------
	+TotEng = -3376.4176 KinEng = 638.2912 Temp = 294.6791
	+PotEng = -4014.7088 E_bond = 0.5810 E_angle = 2.8848
	+E_dihed = 1.4788 E_impro = 0.0000 E_vdwl = 800.1760
	+E_coul = 14691.3438 E_long = -19511.1732 Press = 316.9603
	+Volume = 11124.1550
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 1.09007 2.77296e-07
	- 4 0.945059 0
	- 5 1.00006 3.83379e-06
	- 6 109.47 0.000351101
	----------------- Step 2460000 ----- CPU = 6756.6881 (sec) ----------------
	-TotEng = -3308.7409 KinEng = 643.6975 Temp = 297.1750
	-PotEng = -3952.4384 E_bond = 0.4737 E_angle = 4.1122
	-E_dihed = 0.2493 E_impro = 0.0000 E_vdwl = 770.3448
	-E_coul = 14695.5009 E_long = -19423.1192 Press = 583.3914
	-Volume = 10841.4128
	+ 2 1.09008 1.94579e-06
	+ 4 0.945069 0
	+ 5 1.00007 9.13087e-06
	+ 6 109.47 0.000666893
	+---------------- Step 2460000 ----- CPU = 8203.0807 (sec) ----------------
	+TotEng = -3370.9639 KinEng = 637.6678 Temp = 294.3913
	+PotEng = -4008.6316 E_bond = 0.2638 E_angle = 3.3350
	+E_dihed = 0.3125 E_impro = 0.0000 E_vdwl = 774.3136
	+E_coul = 14725.1035 E_long = -19511.9600 Press = 117.6711
	+Volume = 11059.8670
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 1.08992 1.52035e-06
	- 4 0.944927 0
	- 5 0.999925 5.44276e-06
	- 6 109.47 0.000470902
	----------------- Step 2465000 ----- CPU = 6771.1379 (sec) ----------------
	-TotEng = -3383.0179 KinEng = 648.5830 Temp = 299.4305
	-PotEng = -4031.6009 E_bond = 0.2230 E_angle = 4.9324
	-E_dihed = 1.1486 E_impro = 0.0000 E_vdwl = 749.5942
	-E_coul = 14637.4885 E_long = -19424.9876 Press = -801.1406
	-Volume = 10963.1029
	+ 2 1.08991 1.95549e-06
	+ 4 0.944925 0
	+ 5 0.999922 1.02331e-05
	+ 6 109.47 0.00132836
	+---------------- Step 2465000 ----- CPU = 8220.3414 (sec) ----------------
	+TotEng = -3366.8485 KinEng = 647.0079 Temp = 298.7033
	+PotEng = -4013.8564 E_bond = 1.1491 E_angle = 4.0375
	+E_dihed = 1.3499 E_impro = 0.0000 E_vdwl = 801.2999
	+E_coul = 14690.4133 E_long = -19512.1062 Press = 614.5505
	+Volume = 10728.2922
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 1.09003 6.37676e-07
	- 4 0.945026 0
	- 5 1.00003 4.77564e-06
	- 6 109.47 0.000392248
	----------------- Step 2470000 ----- CPU = 6786.2290 (sec) ----------------
	-TotEng = -3382.6447 KinEng = 653.4786 Temp = 301.6906
	-PotEng = -4036.1233 E_bond = 0.6505 E_angle = 5.1499
	-E_dihed = 0.4001 E_impro = 0.0000 E_vdwl = 744.0784
	-E_coul = 14637.5871 E_long = -19423.9894 Press = -648.4745
	-Volume = 10729.7872
	+ 2 1.08995 1.44445e-06
	+ 4 0.944952 0
	+ 5 0.99995 7.35068e-06
	+ 6 109.47 0.000682224
	+---------------- Step 2470000 ----- CPU = 8237.5431 (sec) ----------------
	+TotEng = -3375.8772 KinEng = 623.0154 Temp = 287.6267
	+PotEng = -3998.8926 E_bond = 0.2181 E_angle = 2.7979
	+E_dihed = 0.7096 E_impro = 0.0000 E_vdwl = 731.9710
	+E_coul = 14777.9898 E_long = -19512.5788 Press = -566.8376
	+Volume = 10738.6902
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 1.0899 1.496e-06
	- 4 0.94491 0
	- 5 0.999906 4.02814e-06
	- 6 109.47 0.000417309
	----------------- Step 2475000 ----- CPU = 6800.7611 (sec) ----------------
	-TotEng = -3396.8588 KinEng = 616.9005 Temp = 284.8037
	-PotEng = -4013.7593 E_bond = 2.2160 E_angle = 3.3598
	-E_dihed = 0.0233 E_impro = 0.0000 E_vdwl = 748.7115
	-E_coul = 14655.3202 E_long = -19423.3901 Press = -479.2047
	-Volume = 10857.9403
	+ 2 1.08989 3.74968e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.47089e-06
	+ 6 109.47 0.000383876
	+---------------- Step 2475000 ----- CPU = 8254.7608 (sec) ----------------
	+TotEng = -3292.9305 KinEng = 684.7539 Temp = 316.1295
	+PotEng = -3977.6843 E_bond = 0.0105 E_angle = 6.7287
	+E_dihed = 1.3178 E_impro = 0.0000 E_vdwl = 780.7382
	+E_coul = 14747.1056 E_long = -19513.5851 Press = 727.4152
	+Volume = 10784.7593
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 1.09006 7.28273e-07
	- 4 0.945048 0
	- 5 1.00005 6.97354e-06
	- 6 109.47 0.000732675
	----------------- Step 2480000 ----- CPU = 6814.4268 (sec) ----------------
	-TotEng = -3328.7333 KinEng = 646.2953 Temp = 298.3743
	-PotEng = -3975.0286 E_bond = 2.9549 E_angle = 3.5633
	-E_dihed = 0.3895 E_impro = 0.0000 E_vdwl = 781.9285
	-E_coul = 14658.6349 E_long = -19422.4997 Press = 554.8637
	-Volume = 10950.8006
	+ 2 1.08998 3.73106e-07
	+ 4 0.944986 0
	+ 5 0.999986 4.70214e-06
	+ 6 109.47 0.000383575
	+---------------- Step 2480000 ----- CPU = 8271.4931 (sec) ----------------
	+TotEng = -3350.4274 KinEng = 652.5035 Temp = 301.2405
	+PotEng = -4002.9309 E_bond = 1.9015 E_angle = 3.0163
	+E_dihed = 0.2524 E_impro = 0.0000 E_vdwl = 767.5293
	+E_coul = 14738.9808 E_long = -19514.6112 Press = -395.6791
	+Volume = 11248.6992
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 1.09003 2.11806e-07
	- 4 0.945027 0
	- 5 1.00003 3.60205e-06
	- 6 109.47 0.000367482
	----------------- Step 2485000 ----- CPU = 6828.2476 (sec) ----------------
	-TotEng = -3354.6155 KinEng = 673.9827 Temp = 311.1567
	-PotEng = -4028.5982 E_bond = 0.0361 E_angle = 4.3027
	-E_dihed = 0.3020 E_impro = 0.0000 E_vdwl = 838.7679
	-E_coul = 14552.8280 E_long = -19424.8349 Press = 1210.9086
	-Volume = 10946.3653
	+ 2 1.09004 3.71562e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.23622e-05
	+ 6 109.47 0.00105067
	+---------------- Step 2485000 ----- CPU = 8288.8911 (sec) ----------------
	+TotEng = -3380.5684 KinEng = 649.2651 Temp = 299.7454
	+PotEng = -4029.8335 E_bond = 0.0238 E_angle = 8.2512
	+E_dihed = 0.3770 E_impro = 0.0000 E_vdwl = 782.0012
	+E_coul = 14689.0086 E_long = -19509.4954 Press = 408.8764
	+Volume = 10606.7760
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 1.09005 5.96414e-07
	- 4 0.945046 0
	- 5 1.00005 5.47831e-06
	- 6 109.47 0.000450835
	----------------- Step 2490000 ----- CPU = 6842.2079 (sec) ----------------
	-TotEng = -3397.9243 KinEng = 631.6536 Temp = 291.6147
	-PotEng = -4029.5779 E_bond = 0.0371 E_angle = 3.3497
	-E_dihed = 0.2935 E_impro = 0.0000 E_vdwl = 747.6126
	-E_coul = 14640.7369 E_long = -19421.6077 Press = -413.1718
	-Volume = 10782.5077
	+ 2 1.09003 1.64952e-06
	+ 4 0.94503 0
	+ 5 1.00003 4.7441e-06
	+ 6 109.47 0.000412265
	+---------------- Step 2490000 ----- CPU = 8305.8742 (sec) ----------------
	+TotEng = -3341.5162 KinEng = 635.5155 Temp = 293.3976
	+PotEng = -3977.0317 E_bond = 1.2544 E_angle = 2.9422
	+E_dihed = 0.8958 E_impro = 0.0000 E_vdwl = 731.7283
	+E_coul = 14798.2964 E_long = -19512.1489 Press = -576.9018
	+Volume = 11011.1773
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 1.09 2.90146e-07
	- 4 0.945004 0
	- 5 1 4.25594e-06
	- 6 109.47 0.000447014
	----------------- Step 2495000 ----- CPU = 6855.8390 (sec) ----------------
	-TotEng = -3288.0275 KinEng = 662.8372 Temp = 306.0112
	-PotEng = -3950.8647 E_bond = 0.1038 E_angle = 6.7147
	-E_dihed = 1.3297 E_impro = 0.0000 E_vdwl = 728.9306
	-E_coul = 14733.4059 E_long = -19421.3494 Press = -1001.7130
	-Volume = 11187.4222
	+ 2 1.09002 4.36315e-07
	+ 4 0.945014 0
	+ 5 1.00002 3.59312e-06
	+ 6 109.47 0.000376437
	+---------------- Step 2495000 ----- CPU = 8322.8568 (sec) ----------------
	+TotEng = -3334.9487 KinEng = 628.4278 Temp = 290.1255
	+PotEng = -3963.3764 E_bond = 0.2841 E_angle = 7.7271
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 769.7780
	+E_coul = 14768.5726 E_long = -19510.5671 Press = -260.7552
	+Volume = 11198.0001
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 1.08998 3.62677e-07
	- 4 0.944984 0
	- 5 0.999984 5.57084e-06
	- 6 109.47 0.000347641
	----------------- Step 2500000 ----- CPU = 6870.0429 (sec) ----------------
	-TotEng = -3355.9425 KinEng = 679.4473 Temp = 313.6796
	-PotEng = -4035.3898 E_bond = 0.0618 E_angle = 4.6781
	-E_dihed = 1.2120 E_impro = 0.0000 E_vdwl = 810.4631
	-E_coul = 14573.1158 E_long = -19424.9206 Press = 516.1140
	-Volume = 10899.9759
	-Loop time of 6870.04 on 8 procs for 2500000 steps with 1090 atoms
	-
	-Pair time (%) = 3622.79 (52.7331)
	-Bond time (%) = 9.39592 (0.136767)
	-Kspce time (%) = 1259.6 (18.3347)
	-Neigh time (%) = 485.8 (7.07128)
	-Comm time (%) = 633.813 (9.22575)
	-Outpt time (%) = 0.226176 (0.00329221)
	-Other time (%) = 858.415 (12.495)
	+ 2 1.09009 2.55328e-07
	+ 4 0.945075 0
	+ 5 1.00008 3.89337e-06
	+ 6 109.47 0.000390604
	+---------------- Step 2500000 ----- CPU = 8340.5058 (sec) ----------------
	+TotEng = -3343.5390 KinEng = 654.0969 Temp = 301.9761
	+PotEng = -3997.6359 E_bond = 0.6641 E_angle = 2.7762
	+E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 740.9643
	+E_coul = 14767.2750 E_long = -19509.8030 Press = -367.9831
	+Volume = 10840.7313
	+Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms

	-FFT time (% of Kspce) = 164.156 (13.0323)
	-FFT Gflps 3d (1d only) = 3.92364 52.6979
	+Pair time (%) = 4677.52 (56.0819)
	+Bond time (%) = 14.0326 (0.168246)
	+Kspce time (%) = 1299.2 (15.577)
	+Neigh time (%) = 691.098 (8.28605)
	+Comm time (%) = 611.306 (7.32937)
	+Outpt time (%) = 0.108031 (0.00129526)
	+Other time (%) = 1047.24 (12.5561)

	-Nlocal: 136.25 ave 146 max 125 min
	-Histogram: 2 0 1 0 1 0 1 0 0 3
	-Nghost: 4178 ave 4297 max 4069 min
	-Histogram: 2 0 0 1 0 3 0 0 1 1
	-Neighs: 49252.6 ave 54792 max 44129 min
	-Histogram: 1 0 0 3 0 2 1 0 0 1
	+Nlocal: 181.667 ave 196 max 170 min
	+Histogram: 1 1 1 0 0 1 1 0 0 1
	+Nghost: 4924.67 ave 4990 max 4854 min
	+Histogram: 1 1 0 0 0 1 1 1 0 1
	+Neighs: 66098.7 ave 70380 max 62265 min
	+Histogram: 1 0 1 1 1 0 0 0 1 1

	-Total # of neighbors = 394021
	-Ave neighs/atom = 361.487
	+Total # of neighbors = 396592
	+Ave neighs/atom = 363.846
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 206293
	-Dangerous builds = 33155
	+Neighbor list builds = 206217
	+Dangerous builds = 32815

	write_restart restart.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267677
	+ G vector (1/distance) = 0.26783
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0259077
	- estimated relative force accuracy = 7.80203e-05
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267677
	+ G vector (1/distance) = 0.26783
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0259077
	- estimated relative force accuracy = 7.80203e-05
	+ estimated absolute RMS force accuracy = 0.0257669
	+ estimated relative force accuracy = 7.75963e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/fep10/fep10.lmp b/examples/USER/fep/CC-CO/fep10/fep10.lmp
	index d08274c5e..553d308fe 100644
	--- a/examples/USER/fep/CC-CO/fep10/fep10.lmp
	+++ b/examples/USER/fep/CC-CO/fep10/fep10.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 1.61722 0.0816181
	-250000 1.4554 0.108446
	-375000 1.12276 0.187761
	-500000 0.882162 0.274771
	-625000 0.654849 0.384243
	-750000 0.480932 0.495323
	-875000 0.368114 0.579941
	-1000000 0.307984 0.63715
	-1125000 0.264054 0.683279
	-1250000 0.193663 0.761243
	-1375000 0.146131 0.817137
	-1500000 0.0980797 0.876785
	-1625000 0.0597639 0.930022
	-1750000 0.0209208 0.987792
	-1875000 -0.0146947 1.04379
	-2000000 -0.0540298 1.11055
	-2125000 -0.0886095 1.17399
	-2250000 -0.124106 1.24444
	-2375000 -0.1586 1.31721
	-2500000 -0.187727 1.38222
	+125000 1.6302 0.0823708
	+250000 1.42237 0.11283
	+375000 1.1798 0.168088
	+500000 0.869449 0.279336
	+625000 0.610803 0.412455
	+750000 0.489597 0.486584
	+875000 0.34439 0.601048
	+1000000 0.303411 0.640696
	+1125000 0.244627 0.70206
	+1250000 0.204737 0.746389
	+1375000 0.144716 0.816302
	+1500000 0.0941156 0.880968
	+1625000 0.0575351 0.933564
	+1750000 0.0171831 0.992497
	+1875000 -0.018964 1.05078
	+2000000 -0.0457397 1.09726
	+2125000 -0.0904898 1.17888
	+2250000 -0.128205 1.25226
	+2375000 -0.155891 1.31122
	+2500000 -0.194237 1.3965
	diff --git a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
	index bf01e38ff..a7421d32f 100644
	--- a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
	+++ b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
	@@ -1,142 +1,142 @@
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.1.lmp
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 &
	lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # CO-C CO-C
	pair_coeff 1 2 none # CO-C CD-
	pair_coeff 1 3 none # CO-C HD-
	pair_coeff 1 4 none # CO-C H1-H
	pair_coeff 1 5 none # CO-C OH-D
	pair_coeff 1 6 none # CO-C HO-D
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	pair_coeff 2 2 none # CD- CD-
	pair_coeff 2 3 none # CD- HD-
	pair_coeff 2 4 none # CD- H1-H
	pair_coeff 2 5 none # CD- OH-D
	pair_coeff 2 6 none # CD- HO-D
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	pair_coeff 3 3 none # HD- HD-
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	pair_coeff 3 5 none # HD- OH-D
	pair_coeff 3 6 none # HD- HO-D
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	pair_coeff 4 4 none # H1-H H1-H
	pair_coeff 4 5 none # H1-H OH-D
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	pair_coeff 5 5 none # OH-D OH-D
	pair_coeff 5 6 none # OH-D HO-D
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	pair_coeff 6 6 none # HO-D HO-D
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500

	run 250000
	reset_timestep 0


	variable lambda equal ramp(1.0,0.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	fix fADAPT all adapt/fep 125000 &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
	pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_lambda &
	atom charge 1 v_q1 &
	atom charge 2 v_q2 &
	atom charge 3 v_q3 &
	atom charge 4 v_q4 &
	atom charge 5 v_q5 &
	atom charge 6 v_q6 &
	after yes

	variable dlambda equal -0.05
	variable minusdl equal 0.05
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} &
	pair lj/cut/coul/long/soft lambda 23 78 v_minusdl &
	pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
	pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
	pair lj/cut/coul/long/soft lambda 56 78 v_dlambda &
	atom charge 1 v_dq1 &
	atom charge 2 v_dq2 &
	atom charge 3 v_dq3 &
	atom charge 4 v_dq4 &
	atom charge 5 v_dq5 &
	atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}

	write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CC-CO/fep10/log.lammps b/examples/USER/fep/CC-CO/fep10/log.lammps
	index 65c9b2b1a..28fc66b80 100644
	--- a/examples/USER/fep/CC-CO/fep10/log.lammps
	+++ b/examples/USER/fep/CC-CO/fep10/log.lammps
	@@ -1,6319 +1,6321 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	dihedral_style opls
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.1.lmp
	+ orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	+ 1090 atoms
	+ scanning bonds ...
	1 = max bonds/atom
	+ scanning angles ...
	10 = max angles/atom
	+ scanning dihedrals ...
	12 = max dihedrals/atom
	- orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	- 1090 atoms
	+ reading bonds ...
	729 bonds
	+ reading angles ...
	377 angles
	+ reading dihedrals ...
	16 dihedrals
	5 = max # of 1-2 neighbors
	4 = max # of 1-3 neighbors
	8 = max # of 1-4 neighbors
	9 = max # of special neighbors
	# read_restart restart.*.lmp
	# reset_timestep 0

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm 1.0e-4

	pair_coeff 1 1 none # CO-C CO-C
	pair_coeff 1 2 none # CO-C CD-
	pair_coeff 1 3 none # CO-C HD-
	pair_coeff 1 4 none # CO-C H1-H
	pair_coeff 1 5 none # CO-C OH-D
	pair_coeff 1 6 none # CO-C HO-D
	pair_coeff 1 7 lj/cut/coul/long 0.0000 1.0000 # CO-C Hw
	pair_coeff 1 8 lj/cut/coul/long 0.1013 3.3286 # CO-C Ow
	pair_coeff 2 2 none # CD- CD-
	pair_coeff 2 3 none # CD- HD-
	pair_coeff 2 4 none # CD- H1-H
	pair_coeff 2 5 none # CD- OH-D
	pair_coeff 2 6 none # CD- HO-D
	pair_coeff 2 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # CD- Hw
	pair_coeff 2 8 lj/cut/coul/long/soft 0.1013 3.3286 0.0 # CD- Ow
	pair_coeff 3 3 none # HD- HD-
	pair_coeff 3 4 lj/cut/coul/long/soft 0.0300 2.5000 0.0 # HD- H1-H
	pair_coeff 3 5 none # HD- OH-D
	pair_coeff 3 6 none # HD- HO-D
	pair_coeff 3 7 lj/cut/coul/long/soft 0.0000 1.0000 0.0 # HD- Hw
	pair_coeff 3 8 lj/cut/coul/long/soft 0.0683 2.8131 0.0 # HD- Ow
	pair_coeff 4 4 none # H1-H H1-H
	pair_coeff 4 5 none # H1-H OH-D
	pair_coeff 4 6 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # H1-H HO-D
	pair_coeff 4 7 lj/cut/coul/long 0.0000 1.0000 # H1-H Hw
	pair_coeff 4 8 lj/cut/coul/long 0.0683 2.8131 # H1-H Ow
	pair_coeff 5 5 none # OH-D OH-D
	pair_coeff 5 6 none # OH-D HO-D
	pair_coeff 5 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # OH-D Hw
	pair_coeff 5 8 lj/cut/coul/long/soft 0.1625 3.1427 1.0 # OH-D Ow
	pair_coeff 6 6 none # HO-D HO-D
	pair_coeff 6 7 lj/cut/coul/long/soft 0.0000 1.0000 1.0 # HO-D Hw
	pair_coeff 6 8 lj/cut/coul/long/soft 0.0000 1.7792 1.0 # HO-D Ow
	pair_coeff 7 7 lj/cut/coul/long 0.0000 1.0000 # Hw Hw
	pair_coeff 7 8 lj/cut/coul/long 0.0000 1.0000 # Hw Ow
	pair_coeff 8 8 lj/cut/coul/long 0.1554 3.1655 # Ow Ow

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100
	# variable nrestart equal ${nsteps}/10

	variable temp equal 300.0
	variable press equal 1.0

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
	fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
	1 = # of size 2 clusters
	0 = # of size 3 clusters
	2 = # of size 4 clusters
	360 = # of frozen angles

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
	fix fNPT all npt temp 300 300 100 iso 1 1 500

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270213
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0169285
	estimated relative force accuracy = 5.09797e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 1.09 4.99625e-06
	4 0.945001 0
	5 1 1.58341e-05
	6 109.47 0.0012593
	-Memory usage per processor = 9.53747 Mbytes
	+Memory usage per processor = 8.7571 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 707.2365 KinEng = 973.8306 Temp = 449.5872
	PotEng = -266.5942 E_bond = 0.0000 E_angle = 0.3094
	E_dihed = 0.0001 E_impro = 0.0000 E_vdwl = -192.3381
	-E_coul = 19401.7505 E_long = -19476.3160 Press = 407.3990
	+E_coul = 19401.7505 E_long = -19476.3160 Press = 2836.9382
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.08998 1.55203e-07
	- 4 0.944979 0
	- 5 0.999978 4.89533e-06
	- 6 109.47 0.000421376
	----------------- Step 5000 ----- CPU = 13.2172 (sec) ----------------
	-TotEng = -3383.4942 KinEng = 634.9394 Temp = 293.1317
	-PotEng = -4018.4336 E_bond = 0.0365 E_angle = 3.5699
	-E_dihed = 0.7006 E_impro = 0.0000 E_vdwl = 748.4963
	-E_coul = 14906.7004 E_long = -19677.9374 Press = -406.3960
	-Volume = 11087.1286
	+ 2 1.09004 1.14114e-07
	+ 4 0.945034 0
	+ 5 1.00004 4.56853e-06
	+ 6 109.47 0.000374186
	+---------------- Step 5000 ----- CPU = 16.8515 (sec) ----------------
	+TotEng = -3370.5433 KinEng = 681.7651 Temp = 314.7496
	+PotEng = -4052.3083 E_bond = 0.0580 E_angle = 1.9392
	+E_dihed = 0.9375 E_impro = 0.0000 E_vdwl = 774.2160
	+E_coul = 14848.6798 E_long = -19678.1389 Press = 238.7204
	+Volume = 10912.0286
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09003 1.53239e-06
	- 4 0.945028 0
	- 5 1.00003 5.36239e-06
	- 6 109.47 0.000435909
	----------------- Step 10000 ----- CPU = 26.9993 (sec) ----------------
	-TotEng = -3345.7009 KinEng = 642.2332 Temp = 296.4990
	-PotEng = -3987.9341 E_bond = 0.6767 E_angle = 4.4609
	-E_dihed = 0.2467 E_impro = 0.0000 E_vdwl = 799.8138
	-E_coul = 14887.3334 E_long = -19680.4656 Press = 552.5857
	-Volume = 11122.4632
	+ 2 1.09001 1.37824e-06
	+ 4 0.945008 0
	+ 5 1.00001 5.50137e-06
	+ 6 109.47 0.000541084
	+---------------- Step 10000 ----- CPU = 34.6062 (sec) ----------------
	+TotEng = -3353.6198 KinEng = 665.2337 Temp = 307.1176
	+PotEng = -4018.8535 E_bond = 0.7572 E_angle = 2.1829
	+E_dihed = 2.4095 E_impro = 0.0000 E_vdwl = 795.8629
	+E_coul = 14859.5486 E_long = -19679.6146 Press = 877.3928
	+Volume = 10808.1035
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09013 6.02464e-07
	- 4 0.945114 0
	- 5 1.00012 6.10861e-06
	- 6 109.47 0.000626799
	----------------- Step 15000 ----- CPU = 41.2928 (sec) ----------------
	-TotEng = -3382.4670 KinEng = 647.2520 Temp = 298.8160
	-PotEng = -4029.7190 E_bond = 0.0095 E_angle = 3.0781
	-E_dihed = 0.3451 E_impro = 0.0000 E_vdwl = 699.4619
	-E_coul = 14946.7340 E_long = -19679.3476 Press = -1383.0799
	-Volume = 11017.9983
	+ 2 1.09004 2.04066e-06
	+ 4 0.945034 0
	+ 5 1.00004 7.55143e-06
	+ 6 109.47 0.00056449
	+---------------- Step 15000 ----- CPU = 51.9905 (sec) ----------------
	+TotEng = -3370.0796 KinEng = 658.0987 Temp = 303.8236
	+PotEng = -4028.1784 E_bond = 0.3944 E_angle = 1.5020
	+E_dihed = 0.2649 E_impro = 0.0000 E_vdwl = 766.9618
	+E_coul = 14881.9880 E_long = -19679.2895 Press = 167.1445
	+Volume = 10924.5987
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08996 6.9901e-07
	- 4 0.944969 0
	- 5 0.999968 5.19639e-06
	- 6 109.47 0.000464438
	----------------- Step 20000 ----- CPU = 55.1978 (sec) ----------------
	-TotEng = -3340.1098 KinEng = 653.7106 Temp = 301.7978
	-PotEng = -3993.8204 E_bond = 0.5980 E_angle = 3.4706
	-E_dihed = 0.6126 E_impro = 0.0000 E_vdwl = 761.2447
	-E_coul = 14918.6014 E_long = -19678.3477 Press = 103.8673
	-Volume = 10905.2641
	+ 2 1.08997 1.17664e-07
	+ 4 0.944976 0
	+ 5 0.999976 4.90604e-06
	+ 6 109.47 0.000396653
	+---------------- Step 20000 ----- CPU = 69.3807 (sec) ----------------
	+TotEng = -3401.0695 KinEng = 623.3932 Temp = 287.8011
	+PotEng = -4024.4627 E_bond = 0.2185 E_angle = 3.5054
	+E_dihed = 0.0830 E_impro = 0.0000 E_vdwl = 748.2341
	+E_coul = 14902.0667 E_long = -19678.5704 Press = -524.4047
	+Volume = 11134.1884
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.08999 8.31898e-07
	- 4 0.944994 0
	- 5 0.999995 5.24414e-06
	- 6 109.47 0.000505141
	----------------- Step 25000 ----- CPU = 69.3243 (sec) ----------------
	-TotEng = -3426.4304 KinEng = 606.3649 Temp = 279.9397
	-PotEng = -4032.7954 E_bond = 0.0443 E_angle = 5.5551
	-E_dihed = 0.5483 E_impro = 0.0000 E_vdwl = 727.2570
	-E_coul = 14914.7425 E_long = -19680.9425 Press = -784.4818
	-Volume = 10858.5036
	+ 2 1.09007 3.25829e-07
	+ 4 0.945061 0
	+ 5 1.00007 5.56446e-06
	+ 6 109.47 0.000403311
	+---------------- Step 25000 ----- CPU = 86.8406 (sec) ----------------
	+TotEng = -3330.5598 KinEng = 657.7085 Temp = 303.6434
	+PotEng = -3988.2683 E_bond = 0.1684 E_angle = 1.5001
	+E_dihed = 0.7703 E_impro = 0.0000 E_vdwl = 758.2467
	+E_coul = 14930.0586 E_long = -19679.0123 Press = 235.5551
	+Volume = 10909.6977
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.0901 1.15058e-06
	- 4 0.945085 0
	- 5 1.00009 9.92902e-06
	- 6 109.47 0.000580593
	----------------- Step 30000 ----- CPU = 83.2212 (sec) ----------------
	-TotEng = -3381.5229 KinEng = 645.5075 Temp = 298.0106
	-PotEng = -4027.0303 E_bond = 1.0147 E_angle = 4.5064
	-E_dihed = 0.7444 E_impro = 0.0000 E_vdwl = 731.0098
	-E_coul = 14916.9920 E_long = -19681.2976 Press = -1326.4168
	-Volume = 11257.3218
	+ 2 1.09005 5.07508e-07
	+ 4 0.945047 0
	+ 5 1.00005 6.3311e-06
	+ 6 109.47 0.000580825
	+---------------- Step 30000 ----- CPU = 104.0944 (sec) ----------------
	+TotEng = -3361.2586 KinEng = 685.7544 Temp = 316.5913
	+PotEng = -4047.0129 E_bond = 1.1723 E_angle = 2.7444
	+E_dihed = 0.9695 E_impro = 0.0000 E_vdwl = 722.3287
	+E_coul = 14903.8865 E_long = -19678.1144 Press = -771.0808
	+Volume = 10977.6640
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08993 3.95473e-07
	- 4 0.944942 1.66533e-15
	- 5 0.999939 4.14112e-06
	- 6 109.47 0.000451673
	----------------- Step 35000 ----- CPU = 97.4749 (sec) ----------------
	-TotEng = -3409.2922 KinEng = 649.3395 Temp = 299.7797
	-PotEng = -4058.6317 E_bond = 0.7021 E_angle = 2.6661
	-E_dihed = 1.2541 E_impro = 0.0000 E_vdwl = 792.3219
	-E_coul = 14825.9423 E_long = -19681.5182 Press = 100.5285
	-Volume = 10906.6112
	+ 2 1.08995 3.077e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.92791e-05
	+ 6 109.47 0.00167988
	+---------------- Step 35000 ----- CPU = 121.5208 (sec) ----------------
	+TotEng = -3405.6938 KinEng = 676.9836 Temp = 312.5421
	+PotEng = -4082.6774 E_bond = 0.3970 E_angle = 3.6982
	+E_dihed = 0.1596 E_impro = 0.0000 E_vdwl = 770.8501
	+E_coul = 14818.3915 E_long = -19676.1738 Press = -565.7203
	+Volume = 11128.4329
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08995 1.6058e-06
	- 4 0.944957 0
	- 5 0.999956 1.07313e-05
	- 6 109.47 0.00115931
	----------------- Step 40000 ----- CPU = 111.5654 (sec) ----------------
	-TotEng = -3441.9406 KinEng = 642.0275 Temp = 296.4040
	-PotEng = -4083.9681 E_bond = 0.6100 E_angle = 3.0456
	-E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 792.6662
	-E_coul = 14801.0926 E_long = -19682.0840 Press = 118.3098
	-Volume = 10963.8694
	+ 2 1.09005 1.69232e-07
	+ 4 0.945045 0
	+ 5 1.00005 4.55912e-06
	+ 6 109.47 0.000448454
	+---------------- Step 40000 ----- CPU = 138.8818 (sec) ----------------
	+TotEng = -3436.3604 KinEng = 642.0759 Temp = 296.4263
	+PotEng = -4078.4362 E_bond = 0.0920 E_angle = 2.5422
	+E_dihed = 0.2410 E_impro = 0.0000 E_vdwl = 810.5892
	+E_coul = 14786.3204 E_long = -19678.2211 Press = 529.1474
	+Volume = 10888.8417
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08998 1.04599e-06
	- 4 0.944986 0
	- 5 0.999986 5.35186e-06
	- 6 109.47 0.000627756
	----------------- Step 45000 ----- CPU = 125.6351 (sec) ----------------
	-TotEng = -3356.3747 KinEng = 623.6826 Temp = 287.9348
	-PotEng = -3980.0573 E_bond = 0.3499 E_angle = 4.3720
	-E_dihed = 0.9749 E_impro = 0.0000 E_vdwl = 778.6759
	-E_coul = 14913.3521 E_long = -19677.7821 Press = 125.1045
	-Volume = 11142.7284
	+ 2 1.08987 3.62556e-06
	+ 4 0.944885 0
	+ 5 0.999879 1.17496e-05
	+ 6 109.47 0.0014101
	+---------------- Step 45000 ----- CPU = 156.6054 (sec) ----------------
	+TotEng = -3416.3816 KinEng = 635.7347 Temp = 293.4988
	+PotEng = -4052.1163 E_bond = 0.2405 E_angle = 3.9894
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 849.6695
	+E_coul = 14771.5891 E_long = -19678.3412 Press = 1457.7171
	+Volume = 10940.4680
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.08996 9.49036e-07
	- 4 0.944964 0
	- 5 0.999963 4.65203e-06
	- 6 109.47 0.000428836
	----------------- Step 50000 ----- CPU = 139.6417 (sec) ----------------
	-TotEng = -3415.6154 KinEng = 642.8721 Temp = 296.7939
	-PotEng = -4058.4874 E_bond = 0.4910 E_angle = 3.3165
	-E_dihed = 1.1549 E_impro = 0.0000 E_vdwl = 787.4621
	-E_coul = 14827.4355 E_long = -19678.3475 Press = 85.2153
	-Volume = 10850.9887
	+ 2 1.08993 1.62991e-06
	+ 4 0.944937 0
	+ 5 0.999934 7.55404e-06
	+ 6 109.47 0.000657302
	+---------------- Step 50000 ----- CPU = 174.1967 (sec) ----------------
	+TotEng = -3380.3963 KinEng = 659.9989 Temp = 304.7009
	+PotEng = -4040.3952 E_bond = 0.4936 E_angle = 5.7515
	+E_dihed = 0.1752 E_impro = 0.0000 E_vdwl = 780.9137
	+E_coul = 14850.8056 E_long = -19678.5349 Press = 402.7908
	+Volume = 10892.6818
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09014 2.6851e-06
	- 4 0.945122 0
	- 5 1.00013 8.49848e-06
	- 6 109.47 0.000741435
	----------------- Step 55000 ----- CPU = 153.8183 (sec) ----------------
	-TotEng = -3357.3893 KinEng = 684.0642 Temp = 315.8110
	-PotEng = -4041.4534 E_bond = 0.4871 E_angle = 3.7468
	-E_dihed = 0.0439 E_impro = 0.0000 E_vdwl = 750.0611
	-E_coul = 14882.0813 E_long = -19677.8737 Press = -363.1159
	-Volume = 11019.5048
	+ 2 1.09001 4.71298e-07
	+ 4 0.945008 0
	+ 5 1.00001 5.18491e-06
	+ 6 109.47 0.000575356
	+---------------- Step 55000 ----- CPU = 191.9257 (sec) ----------------
	+TotEng = -3326.1940 KinEng = 672.5077 Temp = 310.4758
	+PotEng = -3998.7017 E_bond = 0.5501 E_angle = 4.3579
	+E_dihed = 0.3021 E_impro = 0.0000 E_vdwl = 771.9676
	+E_coul = 14903.2938 E_long = -19679.1731 Press = 516.9554
	+Volume = 10822.4659
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.0901 3.53394e-07
	- 4 0.945086 0
	- 5 1.00009 5.60606e-06
	- 6 109.47 0.000348753
	----------------- Step 60000 ----- CPU = 167.9144 (sec) ----------------
	-TotEng = -3383.9519 KinEng = 626.2951 Temp = 289.1409
	-PotEng = -4010.2471 E_bond = 0.1148 E_angle = 3.5210
	-E_dihed = 1.6876 E_impro = 0.0000 E_vdwl = 756.3407
	-E_coul = 14909.3413 E_long = -19681.2525 Press = -476.4276
	-Volume = 11203.8238
	+ 2 1.08988 6.17482e-07
	+ 4 0.944901 0
	+ 5 0.999894 4.42888e-06
	+ 6 109.47 0.000491596
	+---------------- Step 60000 ----- CPU = 209.2826 (sec) ----------------
	+TotEng = -3353.1872 KinEng = 691.6196 Temp = 319.2991
	+PotEng = -4044.8068 E_bond = 0.3393 E_angle = 2.3943
	+E_dihed = 0.0470 E_impro = 0.0000 E_vdwl = 751.1859
	+E_coul = 14879.9458 E_long = -19678.7192 Press = -512.3628
	+Volume = 11040.3273
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09004 1.91312e-07
	- 4 0.945031 0
	- 5 1.00003 3.90185e-06
	- 6 109.47 0.000373418
	----------------- Step 65000 ----- CPU = 181.9827 (sec) ----------------
	-TotEng = -3356.8472 KinEng = 648.8496 Temp = 299.5536
	-PotEng = -4005.6968 E_bond = 0.3377 E_angle = 4.0560
	-E_dihed = 0.3289 E_impro = 0.0000 E_vdwl = 645.4054
	-E_coul = 15022.9356 E_long = -19678.7603 Press = -2539.1267
	-Volume = 11255.0718
	+ 2 1.09016 1.11793e-06
	+ 4 0.945139 0
	+ 5 1.00015 4.97862e-06
	+ 6 109.47 0.000419115
	+---------------- Step 65000 ----- CPU = 226.6712 (sec) ----------------
	+TotEng = -3332.8908 KinEng = 661.0783 Temp = 305.1992
	+PotEng = -3993.9691 E_bond = 0.7158 E_angle = 4.0135
	+E_dihed = 2.1156 E_impro = 0.0000 E_vdwl = 742.7205
	+E_coul = 14935.2639 E_long = -19678.7983 Press = 108.9533
	+Volume = 10914.8178
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09003 2.44728e-07
	- 4 0.945027 0
	- 5 1.00003 3.86439e-06
	- 6 109.47 0.000372428
	----------------- Step 70000 ----- CPU = 196.1453 (sec) ----------------
	-TotEng = -3363.2180 KinEng = 642.0859 Temp = 296.4310
	-PotEng = -4005.3040 E_bond = 0.0973 E_angle = 5.9860
	-E_dihed = 3.4479 E_impro = 0.0000 E_vdwl = 767.4301
	-E_coul = 14894.4859 E_long = -19676.7511 Press = 227.0095
	-Volume = 10768.9279
	+ 2 1.09002 1.74316e-06
	+ 4 0.945019 0
	+ 5 1.00002 6.9477e-06
	+ 6 109.47 0.00065268
	+---------------- Step 70000 ----- CPU = 244.2525 (sec) ----------------
	+TotEng = -3392.9056 KinEng = 639.1123 Temp = 295.0582
	+PotEng = -4032.0179 E_bond = 1.0680 E_angle = 3.8199
	+E_dihed = 0.6039 E_impro = 0.0000 E_vdwl = 742.3744
	+E_coul = 14899.8491 E_long = -19679.7331 Press = -537.0674
	+Volume = 10970.0037
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.08992 3.81983e-06
	- 4 0.944928 0
	- 5 0.999925 8.58495e-06
	- 6 109.47 0.000927398
	----------------- Step 75000 ----- CPU = 210.4001 (sec) ----------------
	-TotEng = -3335.4314 KinEng = 655.6464 Temp = 302.6914
	-PotEng = -3991.0778 E_bond = 1.3033 E_angle = 2.6595
	-E_dihed = 3.1758 E_impro = 0.0000 E_vdwl = 764.1239
	-E_coul = 14919.5029 E_long = -19681.8432 Press = 35.7110
	-Volume = 11091.0593
	+ 2 1.08997 1.45274e-06
	+ 4 0.944974 0
	+ 5 0.999973 6.99604e-06
	+ 6 109.47 0.000769632
	+---------------- Step 75000 ----- CPU = 262.0329 (sec) ----------------
	+TotEng = -3410.2013 KinEng = 647.9139 Temp = 299.1216
	+PotEng = -4058.1152 E_bond = 0.4350 E_angle = 5.3221
	+E_dihed = 0.5104 E_impro = 0.0000 E_vdwl = 737.2997
	+E_coul = 14878.4904 E_long = -19680.1728 Press = -914.2473
	+Volume = 10870.3732
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09 3.71654e-07
	- 4 0.945001 0
	- 5 1 4.7633e-06
	- 6 109.47 0.00047909
	----------------- Step 80000 ----- CPU = 224.7957 (sec) ----------------
	-TotEng = -3416.4359 KinEng = 631.4332 Temp = 291.5129
	-PotEng = -4047.8691 E_bond = 0.3253 E_angle = 5.1730
	-E_dihed = 3.0343 E_impro = 0.0000 E_vdwl = 789.9565
	-E_coul = 14832.7447 E_long = -19679.1029 Press = 159.5114
	-Volume = 10967.2255
	+ 2 1.09023 9.66104e-07
	+ 4 0.945201 0
	+ 5 1.00021 4.42375e-06
	+ 6 109.47 0.000500809
	+---------------- Step 80000 ----- CPU = 280.1114 (sec) ----------------
	+TotEng = -3346.0921 KinEng = 640.5121 Temp = 295.7044
	+PotEng = -3986.6043 E_bond = 0.1080 E_angle = 3.9074
	+E_dihed = 0.0696 E_impro = 0.0000 E_vdwl = 792.1240
	+E_coul = 14896.8474 E_long = -19679.6607 Press = 580.8765
	+Volume = 11142.0237
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09003 9.89465e-07
	- 4 0.945024 0
	- 5 1.00003 1.18475e-05
	- 6 109.47 0.000665894
	----------------- Step 85000 ----- CPU = 239.0318 (sec) ----------------
	-TotEng = -3324.8249 KinEng = 650.8993 Temp = 300.4999
	-PotEng = -3975.7243 E_bond = 0.0711 E_angle = 2.4652
	-E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 715.4945
	-E_coul = 14983.0746 E_long = -19677.0556 Press = -774.7945
	-Volume = 11070.6600
	+ 2 1.09001 1.50957e-06
	+ 4 0.94501 0
	+ 5 1.00001 7.61529e-06
	+ 6 109.47 0.000574453
	+---------------- Step 85000 ----- CPU = 297.8024 (sec) ----------------
	+TotEng = -3369.6487 KinEng = 653.3392 Temp = 301.6263
	+PotEng = -4022.9878 E_bond = 0.0231 E_angle = 3.9558
	+E_dihed = 0.6488 E_impro = 0.0000 E_vdwl = 793.7442
	+E_coul = 14859.8728 E_long = -19681.2325 Press = 265.3427
	+Volume = 11073.3519
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09002 1.89812e-06
	- 4 0.945017 0
	- 5 1.00002 9.78569e-06
	- 6 109.47 0.000775207
	----------------- Step 90000 ----- CPU = 253.5963 (sec) ----------------
	-TotEng = -3328.6386 KinEng = 651.6756 Temp = 300.8582
	-PotEng = -3980.3142 E_bond = 1.2369 E_angle = 5.4758
	-E_dihed = 1.0874 E_impro = 0.0000 E_vdwl = 741.1274
	-E_coul = 14949.8713 E_long = -19679.1130 Press = -474.6910
	-Volume = 11173.9158
	+ 2 1.08993 1.1874e-06
	+ 4 0.944938 0
	+ 5 0.999935 9.454e-06
	+ 6 109.47 0.00108997
	+---------------- Step 90000 ----- CPU = 315.5272 (sec) ----------------
	+TotEng = -3387.0203 KinEng = 643.0867 Temp = 296.8930
	+PotEng = -4030.1070 E_bond = 0.6538 E_angle = 2.8844
	+E_dihed = 0.0780 E_impro = 0.0000 E_vdwl = 782.1617
	+E_coul = 14862.0302 E_long = -19677.9150 Press = 394.3187
	+Volume = 10851.2465
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08993 1.01037e-06
	- 4 0.944943 0
	- 5 0.999941 4.12993e-06
	- 6 109.47 0.000378564
	----------------- Step 95000 ----- CPU = 268.1590 (sec) ----------------
	-TotEng = -3354.4992 KinEng = 636.4184 Temp = 293.8145
	-PotEng = -3990.9176 E_bond = 0.2295 E_angle = 4.3092
	-E_dihed = 0.6261 E_impro = 0.0000 E_vdwl = 759.3081
	-E_coul = 14922.1164 E_long = -19677.5069 Press = 23.1500
	-Volume = 11102.5199
	+ 2 1.09019 3.65275e-06
	+ 4 0.945162 0
	+ 5 1.00017 1.24164e-05
	+ 6 109.47 0.00108946
	+---------------- Step 95000 ----- CPU = 333.3890 (sec) ----------------
	+TotEng = -3405.3808 KinEng = 621.7656 Temp = 287.0497
	+PotEng = -4027.1463 E_bond = 0.7041 E_angle = 4.0469
	+E_dihed = 1.0214 E_impro = 0.0000 E_vdwl = 699.5093
	+E_coul = 14945.7400 E_long = -19678.1680 Press = -1640.3518
	+Volume = 11098.4795
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.08996 2.69869e-06
	- 4 0.944969 0
	- 5 0.999967 6.19999e-06
	- 6 109.47 0.000807005
	----------------- Step 100000 ----- CPU = 282.3154 (sec) ----------------
	-TotEng = -3407.8985 KinEng = 653.2829 Temp = 301.6003
	-PotEng = -4061.1814 E_bond = 0.5919 E_angle = 1.3075
	-E_dihed = 0.4663 E_impro = 0.0000 E_vdwl = 797.0183
	-E_coul = 14817.1160 E_long = -19677.6815 Press = -42.8806
	-Volume = 11094.0219
	+ 2 1.09002 2.87564e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.06407e-05
	+ 6 109.47 0.000741985
	+---------------- Step 100000 ----- CPU = 351.5885 (sec) ----------------
	+TotEng = -3317.6701 KinEng = 662.3375 Temp = 305.7805
	+PotEng = -3980.0076 E_bond = 0.3498 E_angle = 5.3440
	+E_dihed = 1.3028 E_impro = 0.0000 E_vdwl = 771.6363
	+E_coul = 14919.0201 E_long = -19677.6607 Press = 204.1576
	+Volume = 11213.7083
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08998 8.74042e-07
	- 4 0.944982 0
	- 5 0.999982 6.15791e-06
	- 6 109.47 0.000847402
	----------------- Step 105000 ----- CPU = 296.4989 (sec) ----------------
	-TotEng = -3365.7763 KinEng = 685.8710 Temp = 316.6452
	-PotEng = -4051.6473 E_bond = 0.7228 E_angle = 2.1779
	-E_dihed = 0.6094 E_impro = 0.0000 E_vdwl = 716.2686
	-E_coul = 14906.4240 E_long = -19677.8501 Press = -942.5434
	-Volume = 10853.0242
	+ 2 1.08988 6.8305e-07
	+ 4 0.944898 0
	+ 5 0.999893 3.89379e-06
	+ 6 109.47 0.000430874
	+---------------- Step 105000 ----- CPU = 369.7925 (sec) ----------------
	+TotEng = -3400.9329 KinEng = 679.2503 Temp = 313.5886
	+PotEng = -4080.1832 E_bond = 0.0554 E_angle = 2.9049
	+E_dihed = 0.6487 E_impro = 0.0000 E_vdwl = 753.6910
	+E_coul = 14842.7393 E_long = -19680.2224 Press = -424.5376
	+Volume = 10823.8496
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.09003 1.37498e-07
	- 4 0.945026 0
	- 5 1.00003 5.19846e-06
	- 6 109.47 0.000427973
	----------------- Step 110000 ----- CPU = 311.2887 (sec) ----------------
	-TotEng = -3363.3757 KinEng = 654.3297 Temp = 302.0836
	-PotEng = -4017.7054 E_bond = 0.6988 E_angle = 3.1840
	-E_dihed = 0.8508 E_impro = 0.0000 E_vdwl = 759.2326
	-E_coul = 14896.4248 E_long = -19678.0964 Press = 416.6138
	-Volume = 10738.0970
	+ 2 1.08991 6.42315e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.1481e-06
	+ 6 109.47 0.000387394
	+---------------- Step 110000 ----- CPU = 387.5451 (sec) ----------------
	+TotEng = -3415.5543 KinEng = 659.2765 Temp = 304.3674
	+PotEng = -4074.8308 E_bond = 0.3955 E_angle = 4.4507
	+E_dihed = 1.0002 E_impro = 0.0000 E_vdwl = 793.0155
	+E_coul = 14805.8938 E_long = -19679.5865 Press = 522.8773
	+Volume = 10733.2968
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.09007 1.60335e-07
	- 4 0.945061 0
	- 5 1.00007 4.13026e-06
	- 6 109.47 0.00038945
	----------------- Step 115000 ----- CPU = 325.7212 (sec) ----------------
	-TotEng = -3383.5328 KinEng = 651.6622 Temp = 300.8521
	-PotEng = -4035.1950 E_bond = 0.5874 E_angle = 2.3192
	-E_dihed = 0.3735 E_impro = 0.0000 E_vdwl = 729.8080
	-E_coul = 14912.1713 E_long = -19680.4545 Press = -928.7459
	-Volume = 10905.4019
	+ 2 1.08994 1.62461e-06
	+ 4 0.944949 0
	+ 5 0.999948 3.99798e-06
	+ 6 109.47 0.000382443
	+---------------- Step 115000 ----- CPU = 405.2746 (sec) ----------------
	+TotEng = -3365.4275 KinEng = 659.1566 Temp = 304.3120
	+PotEng = -4024.5841 E_bond = 0.8271 E_angle = 5.1121
	+E_dihed = 0.2809 E_impro = 0.0000 E_vdwl = 724.2248
	+E_coul = 14925.4846 E_long = -19680.5137 Press = -230.9639
	+Volume = 10667.8894
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08997 8.95503e-07
	- 4 0.944977 0
	- 5 0.999975 1.38503e-05
	- 6 109.47 0.00117007
	----------------- Step 120000 ----- CPU = 339.9830 (sec) ----------------
	-TotEng = -3380.9735 KinEng = 655.3416 Temp = 302.5507
	-PotEng = -4036.3151 E_bond = 0.2960 E_angle = 3.7196
	-E_dihed = 0.5207 E_impro = 0.0000 E_vdwl = 750.6556
	-E_coul = 14888.7315 E_long = -19680.2385 Press = -84.2341
	-Volume = 10786.7825
	+ 2 1.0899 2.41089e-06
	+ 4 0.94491 0
	+ 5 0.999904 6.1217e-06
	+ 6 109.47 0.000575643
	+---------------- Step 120000 ----- CPU = 423.6108 (sec) ----------------
	+TotEng = -3333.5945 KinEng = 641.7605 Temp = 296.2808
	+PotEng = -3975.3550 E_bond = 0.3130 E_angle = 3.5134
	+E_dihed = 0.2318 E_impro = 0.0000 E_vdwl = 768.4836
	+E_coul = 14931.2606 E_long = -19679.1574 Press = 2.5714
	+Volume = 11284.7739
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.08998 3.10787e-06
	- 4 0.944982 0
	- 5 0.999981 7.34713e-06
	- 6 109.47 0.000847571
	----------------- Step 125000 ----- CPU = 354.1756 (sec) ----------------
	-TotEng = -3369.4514 KinEng = 636.2912 Temp = 293.7558
	-PotEng = -4005.7426 E_bond = 0.1293 E_angle = 2.7580
	-E_dihed = 2.4297 E_impro = 0.0000 E_vdwl = 668.9000
	-E_coul = 14998.8122 E_long = -19678.7717 Press = -1556.3297
	-Volume = 10884.7819
	+ 2 1.08994 9.26425e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.24635e-06
	+ 6 109.47 0.000452096
	+---------------- Step 125000 ----- CPU = 441.4584 (sec) ----------------
	+TotEng = -3398.8582 KinEng = 649.1728 Temp = 299.7028
	+PotEng = -4048.0310 E_bond = 0.4903 E_angle = 2.6877
	+E_dihed = 1.9020 E_impro = 0.0000 E_vdwl = 783.9751
	+E_coul = 14842.0943 E_long = -19679.1804 Press = 124.3555
	+Volume = 10975.4799
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.08995 8.16011e-07
	- 4 0.944953 0
	- 5 0.999951 4.59356e-06
	- 6 109.47 0.000387853
	----------------- Step 130000 ----- CPU = 368.6148 (sec) ----------------
	-TotEng = -3373.4490 KinEng = 646.7780 Temp = 298.5972
	-PotEng = -4020.2269 E_bond = 0.5119 E_angle = 5.0554
	-E_dihed = 0.1824 E_impro = 0.0000 E_vdwl = 745.1593
	-E_coul = 14909.1371 E_long = -19680.2730 Press = -354.8904
	-Volume = 10951.0953
	+ 2 1.09009 1.3303e-06
	+ 4 0.94508 0
	+ 5 1.00008 7.41383e-06
	+ 6 109.47 0.000628994
	+---------------- Step 130000 ----- CPU = 459.9745 (sec) ----------------
	+TotEng = -3361.5977 KinEng = 663.2104 Temp = 306.1835
	+PotEng = -4024.8081 E_bond = 0.0522 E_angle = 1.5357
	+E_dihed = 0.1103 E_impro = 0.0000 E_vdwl = 767.8264
	+E_coul = 14887.1415 E_long = -19681.4741 Press = -95.8835
	+Volume = 11162.2650
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09 8.324e-07
	- 4 0.945004 0
	- 5 1.00001 6.53817e-06
	- 6 109.47 0.000558569
	----------------- Step 135000 ----- CPU = 382.9864 (sec) ----------------
	-TotEng = -3353.8140 KinEng = 664.5625 Temp = 306.8077
	-PotEng = -4018.3765 E_bond = 0.7660 E_angle = 3.1594
	-E_dihed = 0.2996 E_impro = 0.0000 E_vdwl = 757.3730
	-E_coul = 14900.6812 E_long = -19680.6558 Press = -115.4601
	-Volume = 11019.0300
	+ 2 1.09004 1.36592e-06
	+ 4 0.945032 0
	+ 5 1.00004 5.89874e-06
	+ 6 109.47 0.000616657
	+---------------- Step 135000 ----- CPU = 477.8858 (sec) ----------------
	+TotEng = -3353.7720 KinEng = 701.5467 Temp = 323.8822
	+PotEng = -4055.3187 E_bond = 0.3483 E_angle = 6.2627
	+E_dihed = 0.1317 E_impro = 0.0000 E_vdwl = 793.0862
	+E_coul = 14824.8835 E_long = -19680.0311 Press = 299.8792
	+Volume = 10889.3448
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.08998 2.29382e-06
	- 4 0.944983 0
	- 5 0.99998 1.07487e-05
	- 6 109.47 0.00108401
	----------------- Step 140000 ----- CPU = 397.2605 (sec) ----------------
	-TotEng = -3428.3138 KinEng = 621.2678 Temp = 286.8199
	-PotEng = -4049.5816 E_bond = 0.1545 E_angle = 4.0557
	-E_dihed = 0.5333 E_impro = 0.0000 E_vdwl = 752.0103
	-E_coul = 14871.9442 E_long = -19678.2796 Press = -722.5086
	-Volume = 10949.9358
	+ 2 1.08998 3.57472e-07
	+ 4 0.944984 0
	+ 5 0.999984 4.62048e-06
	+ 6 109.47 0.0004024
	+---------------- Step 140000 ----- CPU = 495.6970 (sec) ----------------
	+TotEng = -3376.9494 KinEng = 665.6295 Temp = 307.3003
	+PotEng = -4042.5789 E_bond = 1.7326 E_angle = 5.6703
	+E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 748.2435
	+E_coul = 14881.0767 E_long = -19679.6641 Press = -894.2090
	+Volume = 11081.5091
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.0901 2.15412e-06
	- 4 0.945084 0
	- 5 1.00009 8.23928e-06
	- 6 109.47 0.000921595
	----------------- Step 145000 ----- CPU = 412.1082 (sec) ----------------
	-TotEng = -3359.1642 KinEng = 689.5253 Temp = 318.3323
	-PotEng = -4048.6896 E_bond = 0.6114 E_angle = 3.0332
	-E_dihed = 1.8910 E_impro = 0.0000 E_vdwl = 786.2349
	-E_coul = 14838.5748 E_long = -19679.0349 Press = 415.6178
	-Volume = 10855.0146
	+ 2 1.09001 1.83552e-07
	+ 4 0.945005 0
	+ 5 1.00001 4.21105e-06
	+ 6 109.47 0.000379035
	+---------------- Step 145000 ----- CPU = 513.2649 (sec) ----------------
	+TotEng = -3444.2276 KinEng = 617.4227 Temp = 285.0448
	+PotEng = -4061.6503 E_bond = 0.1431 E_angle = 4.2950
	+E_dihed = 2.2080 E_impro = 0.0000 E_vdwl = 737.6653
	+E_coul = 14872.9891 E_long = -19678.9508 Press = -1116.4856
	+Volume = 11039.2753
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.09003 3.08646e-08
	- 4 0.945026 0
	- 5 1.00003 4.22364e-06
	- 6 109.47 0.000405806
	----------------- Step 150000 ----- CPU = 427.3510 (sec) ----------------
	-TotEng = -3332.5566 KinEng = 642.5280 Temp = 296.6351
	-PotEng = -3975.0846 E_bond = 1.5319 E_angle = 2.8552
	-E_dihed = 0.9809 E_impro = 0.0000 E_vdwl = 762.6124
	-E_coul = 14934.4192 E_long = -19677.4842 Press = -98.9194
	-Volume = 11123.1999
	+ 2 1.08994 1.62933e-06
	+ 4 0.944945 0
	+ 5 0.999941 5.20956e-06
	+ 6 109.47 0.000515707
	+---------------- Step 150000 ----- CPU = 530.5283 (sec) ----------------
	+TotEng = -3357.0067 KinEng = 667.0218 Temp = 307.9431
	+PotEng = -4024.0285 E_bond = 0.7096 E_angle = 2.1300
	+E_dihed = 0.9500 E_impro = 0.0000 E_vdwl = 774.3203
	+E_coul = 14875.2029 E_long = -19677.3413 Press = -152.7906
	+Volume = 11168.3433
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.09009 3.74587e-07
	- 4 0.945081 0
	- 5 1.00009 3.64235e-06
	- 6 109.47 0.000386165
	----------------- Step 155000 ----- CPU = 442.0793 (sec) ----------------
	-TotEng = -3351.1842 KinEng = 631.9904 Temp = 291.7702
	-PotEng = -3983.1745 E_bond = 0.1450 E_angle = 3.8426
	-E_dihed = 0.0890 E_impro = 0.0000 E_vdwl = 690.2539
	-E_coul = 15000.6630 E_long = -19678.1680 Press = -1525.6814
	-Volume = 11209.4694
	+ 2 1.09 3.46282e-06
	+ 4 0.945002 0
	+ 5 1 1.19795e-05
	+ 6 109.47 0.00111156
	+---------------- Step 155000 ----- CPU = 547.5846 (sec) ----------------
	+TotEng = -3412.5057 KinEng = 606.6542 Temp = 280.0733
	+PotEng = -4019.1599 E_bond = 0.6208 E_angle = 4.7396
	+E_dihed = 0.1950 E_impro = 0.0000 E_vdwl = 762.0778
	+E_coul = 14891.9248 E_long = -19678.7179 Press = -206.7397
	+Volume = 10872.3250
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.09005 1.30301e-07
	- 4 0.945042 0
	- 5 1.00005 3.50886e-06
	- 6 109.47 0.000386808
	----------------- Step 160000 ----- CPU = 456.5823 (sec) ----------------
	-TotEng = -3440.7720 KinEng = 642.0461 Temp = 296.4126
	-PotEng = -4082.8181 E_bond = 0.4474 E_angle = 2.1156
	-E_dihed = 1.8646 E_impro = 0.0000 E_vdwl = 754.3036
	-E_coul = 14837.5928 E_long = -19679.1422 Press = -703.4855
	-Volume = 10935.9455
	+ 2 1.09012 3.57265e-06
	+ 4 0.945103 0
	+ 5 1.00011 9.07035e-06
	+ 6 109.47 0.000727621
	+---------------- Step 160000 ----- CPU = 564.6097 (sec) ----------------
	+TotEng = -3442.3200 KinEng = 654.7367 Temp = 302.2715
	+PotEng = -4097.0567 E_bond = 1.1854 E_angle = 6.7271
	+E_dihed = 0.2155 E_impro = 0.0000 E_vdwl = 813.9756
	+E_coul = 14760.6780 E_long = -19679.8383 Press = 518.7008
	+Volume = 10900.1262
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.09 6.286e-07
	- 4 0.944996 0
	- 5 0.999997 4.41364e-06
	- 6 109.47 0.000441925
	----------------- Step 165000 ----- CPU = 470.9828 (sec) ----------------
	-TotEng = -3356.2795 KinEng = 674.1373 Temp = 311.2281
	-PotEng = -4030.4168 E_bond = 0.0818 E_angle = 3.3754
	-E_dihed = 1.1743 E_impro = 0.0000 E_vdwl = 711.1698
	-E_coul = 14933.9306 E_long = -19680.1487 Press = -1118.6753
	-Volume = 11049.4873
	+ 2 1.09014 1.10871e-06
	+ 4 0.945119 0
	+ 5 1.00013 5.5195e-06
	+ 6 109.47 0.000496
	+---------------- Step 165000 ----- CPU = 581.5044 (sec) ----------------
	+TotEng = -3447.9083 KinEng = 628.6902 Temp = 290.2466
	+PotEng = -4076.5984 E_bond = 2.8230 E_angle = 7.7679
	+E_dihed = 0.6893 E_impro = 0.0000 E_vdwl = 796.0285
	+E_coul = 14796.4053 E_long = -19680.3125 Press = 474.1089
	+Volume = 10633.4686
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09012 2.77502e-07
	- 4 0.945105 0
	- 5 1.00011 5.15431e-06
	- 6 109.47 0.000565915
	----------------- Step 170000 ----- CPU = 485.4635 (sec) ----------------
	-TotEng = -3396.4684 KinEng = 665.8754 Temp = 307.4138
	-PotEng = -4062.3438 E_bond = 0.5387 E_angle = 3.1391
	-E_dihed = 0.9322 E_impro = 0.0000 E_vdwl = 756.4380
	-E_coul = 14857.0337 E_long = -19680.4256 Press = -271.9184
	-Volume = 10743.2519
	+ 2 1.09002 7.95576e-06
	+ 4 0.94502 0
	+ 5 1.00002 9.42363e-06
	+ 6 109.47 0.000882401
	+---------------- Step 170000 ----- CPU = 598.4591 (sec) ----------------
	+TotEng = -3362.2620 KinEng = 650.8056 Temp = 300.4566
	+PotEng = -4013.0676 E_bond = 1.1295 E_angle = 6.0918
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 790.1608
	+E_coul = 14865.2425 E_long = -19676.2724 Press = 454.1547
	+Volume = 11039.6944
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.09003 5.17568e-08
	- 4 0.945026 0
	- 5 1.00003 3.66288e-06
	- 6 109.47 0.000362397
	----------------- Step 175000 ----- CPU = 499.7961 (sec) ----------------
	-TotEng = -3391.3794 KinEng = 645.6030 Temp = 298.0547
	-PotEng = -4036.9824 E_bond = 0.0028 E_angle = 4.6009
	-E_dihed = 0.9944 E_impro = 0.0000 E_vdwl = 806.7407
	-E_coul = 14827.8601 E_long = -19677.1814 Press = 273.9029
	-Volume = 11084.1139
	+ 2 1.08991 1.80775e-06
	+ 4 0.944922 0
	+ 5 0.999915 1.05523e-05
	+ 6 109.47 0.000855367
	+---------------- Step 175000 ----- CPU = 615.4065 (sec) ----------------
	+TotEng = -3415.5327 KinEng = 617.5998 Temp = 285.1265
	+PotEng = -4033.1325 E_bond = 0.7719 E_angle = 6.6885
	+E_dihed = 0.0885 E_impro = 0.0000 E_vdwl = 772.7911
	+E_coul = 14867.5204 E_long = -19680.9930 Press = 185.2958
	+Volume = 10873.7788
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.08997 2.8721e-06
	- 4 0.944971 0
	- 5 0.99997 7.38388e-06
	- 6 109.47 0.000489442
	----------------- Step 180000 ----- CPU = 515.0027 (sec) ----------------
	-TotEng = -3329.9114 KinEng = 653.7465 Temp = 301.8143
	-PotEng = -3983.6579 E_bond = 0.0783 E_angle = 6.6601
	-E_dihed = 0.4770 E_impro = 0.0000 E_vdwl = 804.0053
	-E_coul = 14886.4372 E_long = -19681.3158 Press = 973.1971
	-Volume = 11041.9579
	+ 2 1.09005 1.02449e-06
	+ 4 0.945041 0
	+ 5 1.00004 6.72001e-06
	+ 6 109.47 0.000532649
	+---------------- Step 180000 ----- CPU = 631.9396 (sec) ----------------
	+TotEng = -3405.4634 KinEng = 629.5510 Temp = 290.6440
	+PotEng = -4035.0144 E_bond = 0.4549 E_angle = 3.8585
	+E_dihed = 0.0783 E_impro = 0.0000 E_vdwl = 754.8693
	+E_coul = 14885.4338 E_long = -19679.7091 Press = -45.7710
	+Volume = 10930.3090
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.08995 7.28164e-08
	- 4 0.944954 0
	- 5 0.999952 3.38367e-06
	- 6 109.47 0.000352372
	----------------- Step 185000 ----- CPU = 529.8036 (sec) ----------------
	-TotEng = -3355.8276 KinEng = 674.4826 Temp = 311.3875
	-PotEng = -4030.3102 E_bond = 0.4199 E_angle = 2.3574
	-E_dihed = 1.3389 E_impro = 0.0000 E_vdwl = 729.1354
	-E_coul = 14914.8119 E_long = -19678.3737 Press = -995.3305
	-Volume = 11076.5593
	+ 2 1.08999 1.61792e-07
	+ 4 0.944993 0
	+ 5 0.999994 3.95247e-06
	+ 6 109.47 0.000374766
	+---------------- Step 185000 ----- CPU = 648.6382 (sec) ----------------
	+TotEng = -3366.8262 KinEng = 680.7642 Temp = 314.2875
	+PotEng = -4047.5903 E_bond = 0.0888 E_angle = 3.6315
	+E_dihed = 0.9745 E_impro = 0.0000 E_vdwl = 725.5970
	+E_coul = 14899.7246 E_long = -19677.6067 Press = -910.5542
	+Volume = 11034.6726
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.09005 6.65106e-07
	- 4 0.945041 0
	- 5 1.00004 3.76429e-06
	- 6 109.47 0.000438155
	----------------- Step 190000 ----- CPU = 545.2712 (sec) ----------------
	-TotEng = -3339.0775 KinEng = 645.9362 Temp = 298.2085
	-PotEng = -3985.0136 E_bond = 0.4332 E_angle = 3.1787
	-E_dihed = 0.9845 E_impro = 0.0000 E_vdwl = 777.8181
	-E_coul = 14910.7862 E_long = -19678.2143 Press = 66.0964
	-Volume = 11273.4654
	+ 2 1.09002 4.83588e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.63054e-06
	+ 6 109.47 0.000409906
	+---------------- Step 190000 ----- CPU = 665.6857 (sec) ----------------
	+TotEng = -3408.8954 KinEng = 647.2054 Temp = 298.7945
	+PotEng = -4056.1008 E_bond = 0.2091 E_angle = 1.9409
	+E_dihed = 0.0583 E_impro = 0.0000 E_vdwl = 818.0770
	+E_coul = 14800.7001 E_long = -19677.0862 Press = 899.6857
	+Volume = 10882.5782
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.08996 2.80305e-06
	- 4 0.944968 0
	- 5 0.999963 8.56073e-06
	- 6 109.47 0.00082838
	----------------- Step 195000 ----- CPU = 560.8100 (sec) ----------------
	-TotEng = -3387.1399 KinEng = 666.3194 Temp = 307.6188
	-PotEng = -4053.4593 E_bond = 0.1115 E_angle = 1.0849
	-E_dihed = 0.2124 E_impro = 0.0000 E_vdwl = 798.8129
	-E_coul = 14826.6105 E_long = -19680.2915 Press = 224.6686
	-Volume = 11243.8597
	+ 2 1.09004 3.30249e-06
	+ 4 0.945034 0
	+ 5 1.00004 1.36852e-05
	+ 6 109.47 0.00128049
	+---------------- Step 195000 ----- CPU = 682.7621 (sec) ----------------
	+TotEng = -3387.2321 KinEng = 644.6736 Temp = 297.6256
	+PotEng = -4031.9057 E_bond = 0.0523 E_angle = 2.4400
	+E_dihed = 0.6184 E_impro = 0.0000 E_vdwl = 800.9492
	+E_coul = 14844.0924 E_long = -19680.0580 Press = 1111.9497
	+Volume = 10756.4549
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09001 1.35736e-06
	- 4 0.945011 0
	- 5 1.00001 7.92906e-06
	- 6 109.47 0.000933979
	----------------- Step 200000 ----- CPU = 575.4667 (sec) ----------------
	-TotEng = -3433.0555 KinEng = 631.5647 Temp = 291.5737
	-PotEng = -4064.6202 E_bond = 0.1694 E_angle = 2.4534
	-E_dihed = 0.6320 E_impro = 0.0000 E_vdwl = 804.6686
	-E_coul = 14808.1739 E_long = -19680.7175 Press = 829.2505
	-Volume = 10772.3533
	+ 2 1.0901 4.7709e-07
	+ 4 0.945086 0
	+ 5 1.00009 3.71314e-06
	+ 6 109.47 0.000412903
	+---------------- Step 200000 ----- CPU = 699.7505 (sec) ----------------
	+TotEng = -3390.5204 KinEng = 657.8433 Temp = 303.7057
	+PotEng = -4048.3637 E_bond = 0.3886 E_angle = 2.5389
	+E_dihed = 0.4860 E_impro = 0.0000 E_vdwl = 763.5441
	+E_coul = 14862.3584 E_long = -19677.6797 Press = -260.1109
	+Volume = 10883.9437
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.09004 4.95236e-07
	- 4 0.945032 0
	- 5 1.00003 8.23323e-06
	- 6 109.47 0.000719926
	----------------- Step 205000 ----- CPU = 589.2496 (sec) ----------------
	-TotEng = -3439.2830 KinEng = 626.8711 Temp = 289.4068
	-PotEng = -4066.1541 E_bond = 0.0296 E_angle = 4.4253
	-E_dihed = 1.1884 E_impro = 0.0000 E_vdwl = 838.6441
	-E_coul = 14769.0435 E_long = -19679.4852 Press = 1031.5383
	-Volume = 10815.9396
	+ 2 1.08992 2.75455e-08
	+ 4 0.944931 0
	+ 5 0.999927 4.1176e-06
	+ 6 109.47 0.000365185
	+---------------- Step 205000 ----- CPU = 716.9347 (sec) ----------------
	+TotEng = -3405.4935 KinEng = 638.0337 Temp = 294.5602
	+PotEng = -4043.5272 E_bond = 2.1666 E_angle = 1.6117
	+E_dihed = 0.4198 E_impro = 0.0000 E_vdwl = 765.0667
	+E_coul = 14866.6868 E_long = -19679.4789 Press = -437.3268
	+Volume = 11248.1408
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.0901 2.05255e-06
	- 4 0.945083 0
	- 5 1.00009 1.12125e-05
	- 6 109.47 0.000824847
	----------------- Step 210000 ----- CPU = 603.5006 (sec) ----------------
	-TotEng = -3390.9580 KinEng = 631.6046 Temp = 291.5921
	-PotEng = -4022.5626 E_bond = 0.6420 E_angle = 3.6699
	-E_dihed = 0.5165 E_impro = 0.0000 E_vdwl = 758.6786
	-E_coul = 14895.5597 E_long = -19681.6292 Press = 261.1855
	-Volume = 10730.0826
	+ 2 1.08988 1.59261e-07
	+ 4 0.944893 0
	+ 5 0.999888 4.38502e-06
	+ 6 109.47 0.000377761
	+---------------- Step 210000 ----- CPU = 734.3528 (sec) ----------------
	+TotEng = -3402.5641 KinEng = 643.5148 Temp = 297.0907
	+PotEng = -4046.0789 E_bond = 0.0401 E_angle = 3.9927
	+E_dihed = 0.1975 E_impro = 0.0000 E_vdwl = 771.7917
	+E_coul = 14860.3886 E_long = -19682.4894 Press = 268.3055
	+Volume = 10651.2015
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.08997 1.6424e-06
	- 4 0.944975 0
	- 5 0.999974 8.56398e-06
	- 6 109.47 0.000732608
	----------------- Step 215000 ----- CPU = 618.6890 (sec) ----------------
	-TotEng = -3383.1870 KinEng = 655.2191 Temp = 302.4941
	-PotEng = -4038.4060 E_bond = 0.0620 E_angle = 4.4597
	-E_dihed = 1.7680 E_impro = 0.0000 E_vdwl = 754.3890
	-E_coul = 14879.8273 E_long = -19678.9120 Press = -665.2820
	-Volume = 11082.4818
	+ 2 1.08994 2.36753e-06
	+ 4 0.944952 0
	+ 5 0.99995 5.06539e-06
	+ 6 109.47 0.000495506
	+---------------- Step 215000 ----- CPU = 752.0683 (sec) ----------------
	+TotEng = -3403.6871 KinEng = 644.9038 Temp = 297.7319
	+PotEng = -4048.5909 E_bond = 0.0145 E_angle = 2.9421
	+E_dihed = 0.2275 E_impro = 0.0000 E_vdwl = 803.2648
	+E_coul = 14824.1094 E_long = -19679.1491 Press = 837.1510
	+Volume = 10809.3395
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.08993 8.80966e-07
	- 4 0.944939 0
	- 5 0.999937 4.77706e-06
	- 6 109.47 0.000435857
	----------------- Step 220000 ----- CPU = 633.4812 (sec) ----------------
	-TotEng = -3356.1662 KinEng = 635.8580 Temp = 293.5558
	-PotEng = -3992.0242 E_bond = 0.7689 E_angle = 4.0505
	-E_dihed = 1.9175 E_impro = 0.0000 E_vdwl = 782.2375
	-E_coul = 14898.0181 E_long = -19679.0168 Press = 288.1932
	-Volume = 11020.7562
	+ 2 1.09014 1.69177e-06
	+ 4 0.945121 0
	+ 5 1.00013 8.74973e-06
	+ 6 109.47 0.000510027
	+---------------- Step 220000 ----- CPU = 769.4198 (sec) ----------------
	+TotEng = -3395.6248 KinEng = 673.6868 Temp = 311.0201
	+PotEng = -4069.3116 E_bond = 0.2574 E_angle = 4.8336
	+E_dihed = 0.3540 E_impro = 0.0000 E_vdwl = 815.8232
	+E_coul = 14789.8344 E_long = -19680.4142 Press = 807.1278
	+Volume = 10879.3886
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.09009 2.88498e-06
	- 4 0.945076 0
	- 5 1.00008 6.20242e-06
	- 6 109.47 0.000474936
	----------------- Step 225000 ----- CPU = 647.3213 (sec) ----------------
	-TotEng = -3440.7994 KinEng = 621.6358 Temp = 286.9898
	-PotEng = -4062.4352 E_bond = 0.4699 E_angle = 3.2153
	-E_dihed = 0.9888 E_impro = 0.0000 E_vdwl = 800.3717
	-E_coul = 14809.2381 E_long = -19676.7190 Press = -40.3301
	-Volume = 11055.9053
	+ 2 1.09003 2.07385e-06
	+ 4 0.945027 0
	+ 5 1.00003 8.03965e-06
	+ 6 109.47 0.000749923
	+---------------- Step 225000 ----- CPU = 786.6281 (sec) ----------------
	+TotEng = -3386.6100 KinEng = 646.2776 Temp = 298.3661
	+PotEng = -4032.8876 E_bond = 0.3104 E_angle = 4.4186
	+E_dihed = 2.7428 E_impro = 0.0000 E_vdwl = 773.0465
	+E_coul = 14866.9309 E_long = -19680.3368 Press = -275.7268
	+Volume = 11036.7899
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08988 1.62322e-06
	- 4 0.94489 2.22045e-15
	- 5 0.999888 8.95643e-06
	- 6 109.47 0.00059277
	----------------- Step 230000 ----- CPU = 661.3601 (sec) ----------------
	-TotEng = -3376.0627 KinEng = 641.5215 Temp = 296.1704
	-PotEng = -4017.5841 E_bond = 0.1276 E_angle = 5.2405
	-E_dihed = 0.6545 E_impro = 0.0000 E_vdwl = 772.5837
	-E_coul = 14883.4306 E_long = -19679.6210 Press = 177.3963
	-Volume = 10980.5292
	+ 2 1.09 1.72393e-06
	+ 4 0.944995 0
	+ 5 0.999999 8.84518e-06
	+ 6 109.47 0.000648724
	+---------------- Step 230000 ----- CPU = 804.1231 (sec) ----------------
	+TotEng = -3324.3877 KinEng = 668.8828 Temp = 308.8023
	+PotEng = -3993.2705 E_bond = 0.7302 E_angle = 6.3050
	+E_dihed = 3.0362 E_impro = 0.0000 E_vdwl = 768.4122
	+E_coul = 14906.6731 E_long = -19678.4272 Press = 214.7781
	+Volume = 10958.6237
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08991 3.6746e-07
	- 4 0.944923 0
	- 5 0.999919 4.75079e-06
	- 6 109.47 0.000430776
	----------------- Step 235000 ----- CPU = 675.7777 (sec) ----------------
	-TotEng = -3431.0029 KinEng = 610.7259 Temp = 281.9531
	-PotEng = -4041.7288 E_bond = 0.1899 E_angle = 4.2212
	-E_dihed = 0.8757 E_impro = 0.0000 E_vdwl = 776.9338
	-E_coul = 14852.3562 E_long = -19676.3056 Press = -40.2067
	-Volume = 11081.1167
	+ 2 1.09 6.35971e-07
	+ 4 0.944999 0
	+ 5 1 4.94025e-06
	+ 6 109.47 0.000437698
	+---------------- Step 235000 ----- CPU = 821.4407 (sec) ----------------
	+TotEng = -3431.5096 KinEng = 646.9155 Temp = 298.6607
	+PotEng = -4078.4251 E_bond = 0.2260 E_angle = 2.4622
	+E_dihed = 0.0859 E_impro = 0.0000 E_vdwl = 824.6293
	+E_coul = 14774.4444 E_long = -19680.2730 Press = 717.3011
	+Volume = 10846.1257
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.09015 4.02571e-07
	- 4 0.945127 0
	- 5 1.00014 3.54539e-06
	- 6 109.47 0.000386386
	----------------- Step 240000 ----- CPU = 690.0611 (sec) ----------------
	-TotEng = -3375.4465 KinEng = 622.6389 Temp = 287.4529
	-PotEng = -3998.0854 E_bond = 0.5580 E_angle = 6.9829
	-E_dihed = 0.1721 E_impro = 0.0000 E_vdwl = 713.0188
	-E_coul = 14960.9231 E_long = -19679.7403 Press = -979.9562
	-Volume = 11055.1224
	+ 2 1.09004 3.24862e-07
	+ 4 0.945036 9.99201e-16
	+ 5 1.00004 6.01158e-06
	+ 6 109.47 0.000443372
	+---------------- Step 240000 ----- CPU = 838.5922 (sec) ----------------
	+TotEng = -3383.5206 KinEng = 626.1945 Temp = 289.0944
	+PotEng = -4009.7151 E_bond = 0.6139 E_angle = 1.9812
	+E_dihed = 0.3877 E_impro = 0.0000 E_vdwl = 768.3374
	+E_coul = 14899.3321 E_long = -19680.3675 Press = 253.9096
	+Volume = 10884.3617
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.08996 7.06768e-07
	- 4 0.944966 2.77556e-15
	- 5 0.999965 4.87377e-06
	- 6 109.47 0.000518435
	----------------- Step 245000 ----- CPU = 703.9464 (sec) ----------------
	-TotEng = -3324.5074 KinEng = 681.9648 Temp = 314.8418
	-PotEng = -4006.4723 E_bond = 0.0479 E_angle = 6.1789
	-E_dihed = 0.7839 E_impro = 0.0000 E_vdwl = 780.2518
	-E_coul = 14881.9400 E_long = -19675.6748 Press = 496.9570
	-Volume = 10996.2184
	-SHAKE stats (type/ave/delta) on step 250000
	- 2 1.09006 2.35655e-06
	+ 2 1.09005 1.97825e-07
	4 0.945045 0
	- 5 1.00005 1.34582e-05
	- 6 109.47 0.000907491
	----------------- Step 250000 ----- CPU = 717.7423 (sec) ----------------
	-TotEng = -3305.7433 KinEng = 679.8964 Temp = 313.8869
	-PotEng = -3985.6397 E_bond = 1.1958 E_angle = 3.9793
	-E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596
	-E_coul = 14935.8648 E_long = -19680.1229 Press = 79.6088
	-Volume = 10956.8404
	-Loop time of 717.742 on 8 procs for 250000 steps with 1090 atoms
	-
	-Pair time (%) = 332.863 (46.3764)
	-Bond time (%) = 0.922512 (0.12853)
	-Kspce time (%) = 144.311 (20.1062)
	-Neigh time (%) = 48.4893 (6.75581)
	-Comm time (%) = 66.908 (9.32201)
	-Outpt time (%) = 0.00282967 (0.000394246)
	-Other time (%) = 124.246 (17.3107)
	+ 5 1.00005 3.73757e-06
	+ 6 109.47 0.00036956
	+---------------- Step 245000 ----- CPU = 855.7870 (sec) ----------------
	+TotEng = -3404.2596 KinEng = 635.4030 Temp = 293.3457
	+PotEng = -4039.6626 E_bond = 1.3460 E_angle = 3.5597
	+E_dihed = 0.5988 E_impro = 0.0000 E_vdwl = 728.4160
	+E_coul = 14906.5178 E_long = -19680.1009 Press = -1330.9082
	+Volume = 11179.9859
	+SHAKE stats (type/ave/delta) on step 250000
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+---------------- Step 250000 ----- CPU = 873.1094 (sec) ----------------
	+TotEng = -3391.5006 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.6833 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14852.5141 E_long = -19679.0236 Press = 576.4344
	+Volume = 10743.4084
	+Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms

	-FFT time (% of Kspce) = 25.9974 (18.0149)
	-FFT Gflps 3d (1d only) = 5.27341 35.2085
	+Pair time (%) = 427.497 (48.9626)
	+Bond time (%) = 1.42189 (0.162854)
	+Kspce time (%) = 138.413 (15.8528)
	+Neigh time (%) = 68.3097 (7.82372)
	+Comm time (%) = 77.9538 (8.9283)
	+Outpt time (%) = 0.00304639 (0.000348913)
	+Other time (%) = 159.512 (18.2694)

	-Nlocal: 136.25 ave 146 max 129 min
	-Histogram: 2 1 0 1 1 1 0 0 0 2
	-Nghost: 4180.88 ave 4208 max 4142 min
	-Histogram: 1 1 0 1 0 0 1 0 1 3
	-Neighs: 49006.2 ave 54119 max 46562 min
	-Histogram: 3 0 1 1 2 0 0 0 0 1
	+Nlocal: 181.667 ave 191 max 172 min
	+Histogram: 1 0 0 0 2 2 0 0 0 1
	+Nghost: 4970.5 ave 5028 max 4929 min
	+Histogram: 1 2 0 1 0 0 0 0 1 1
	+Neighs: 66688.2 ave 69925 max 63706 min
	+Histogram: 1 2 0 0 0 1 0 0 0 2

	-Total # of neighbors = 392050
	-Ave neighs/atom = 359.679
	+Total # of neighbors = 400129
	+Ave neighs/atom = 367.091
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 20642
	-Dangerous builds = 3315
	+Neighbor list builds = 20583
	+Dangerous builds = 3217
	reset_timestep 0


	variable lambda equal ramp(1.0,0.0)
	variable minusl equal 1.0-v_lambda
	variable q1 equal 0.145v_lambda-0.180(1.0-v_lambda)
	variable q2 equal -0.180*(1.0-v_lambda)
	variable q3 equal 0.060*(1.0-v_lambda)
	variable q4 equal 0.040v_lambda+0.060(1.0-v_lambda)
	variable q5 equal -0.683*v_lambda
	variable q6 equal 0.418*v_lambda

	-fix fADAPT all adapt 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/coul/long/soft lambda 23 78 v_minusl pair lj/cut/coul/long/soft lambda 3 4 v_minusl pair lj/cut/coul/long/soft lambda 4 6 v_lambda pair lj/cut/coul/long/soft lambda 56 78 v_lambda atom charge 1 v_q1 atom charge 2 v_q2 atom charge 3 v_q3 atom charge 4 v_q4 atom charge 5 v_q5 atom charge 6 v_q6 after yes

	variable dlambda equal -0.05
	variable minusdl equal 0.05
	variable dq1 equal 0.145v_dlambda+0.180v_dlambda
	variable dq2 equal 0.180*v_dlambda
	variable dq3 equal -0.060*v_dlambda
	variable dq4 equal 0.040v_dlambda-0.060v_dlambda
	variable dq5 equal -0.683*v_dlambda
	variable dq6 equal 0.418*v_dlambda

	compute cFEP all fep ${temp} pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6
	compute cFEP all fep 300 pair lj/cut/coul/long/soft lambda 23 78 v_minusdl pair lj/cut/coul/long/soft lambda 3 4 v_minusdl pair lj/cut/coul/long/soft lambda 4 6 v_dlambda pair lj/cut/coul/long/soft lambda 56 78 v_dlambda atom charge 1 v_dq1 atom charge 2 v_dq2 atom charge 3 v_dq3 atom charge 4 v_dq4 atom charge 5 v_dq5 atom charge 6 v_dq6

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp

	# compute cRDF all rdf 100 1 1
	# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector

	compute cMSD all msd
	fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C C H H O H H O

	# restart ${nrestart} restart.*.lmp

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.267531
	+ G vector (1/distance) = 0.268082
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0260473
	- estimated relative force accuracy = 7.84407e-05
	+ estimated absolute RMS force accuracy = 0.02554
	+ estimated relative force accuracy = 7.69129e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/coul/long/soft lambda 2-3 7-8
	lj/cut/coul/long/soft lambda 3-3 4-4
	lj/cut/coul/long/soft lambda 4-4 6-6
	lj/cut/coul/long/soft lambda 5-6 7-8
	1-1 charge
	2-2 charge
	3-3 charge
	4-4 charge
	5-5 charge
	6-6 charge
	SHAKE stats (type/ave/delta) on step 0
	- 2 1.09006 2.35655e-06
	- 4 0.945045 0
	- 5 1.00005 1.34582e-05
	- 6 109.47 0.000907491
	-Memory usage per processor = 10.9648 Mbytes
	+ 2 1.09004 1.15798e-06
	+ 4 0.945037 0
	+ 5 1.00004 6.57544e-06
	+ 6 109.47 0.000540051
	+Memory usage per processor = 10.4222 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3305.3268 KinEng = 679.8964 Temp = 313.8869
	-PotEng = -3985.2232 E_bond = 1.1958 E_angle = 3.9793
	-E_dihed = 0.1838 E_impro = 0.0000 E_vdwl = 753.2596
	-E_coul = 14741.2288 E_long = -19485.0704 Press = 79.7685
	-Volume = 10956.8404
	+TotEng = -3391.2280 KinEng = 636.1827 Temp = 293.7057
	+PotEng = -4027.4106 E_bond = 1.7934 E_angle = 3.3378
	+E_dihed = 0.5443 E_impro = 0.0000 E_vdwl = 793.1506
	+E_coul = 14697.8895 E_long = -19524.1262 Press = 576.5895
	+Volume = 10743.4084
	SHAKE stats (type/ave/delta) on step 5000
	- 2 1.09001 9.26215e-07
	- 4 0.945007 7.77156e-16
	- 5 1.00001 5.93334e-06
	- 6 109.47 0.000702167
	----------------- Step 5000 ----- CPU = 13.0706 (sec) ----------------
	-TotEng = -3360.6182 KinEng = 648.6603 Temp = 299.4662
	-PotEng = -4009.2786 E_bond = 0.1924 E_angle = 5.8491
	-E_dihed = 0.6426 E_impro = 0.0000 E_vdwl = 748.5050
	-E_coul = 14718.4289 E_long = -19482.8966 Press = -465.1418
	-Volume = 11099.3711
	+ 2 1.08991 2.90132e-07
	+ 4 0.944925 0
	+ 5 0.999921 4.37945e-06
	+ 6 109.47 0.000376844
	+---------------- Step 5000 ----- CPU = 15.9001 (sec) ----------------
	+TotEng = -3393.7934 KinEng = 674.6730 Temp = 311.4754
	+PotEng = -4068.4664 E_bond = 0.0017 E_angle = 10.6247
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 810.3343
	+E_coul = 14636.0774 E_long = -19525.7932 Press = 477.1765
	+Volume = 10878.3678
	SHAKE stats (type/ave/delta) on step 10000
	- 2 1.09011 2.29575e-06
	- 4 0.945096 1.77636e-15
	- 5 1.0001 7.80622e-06
	- 6 109.47 0.000773618
	----------------- Step 10000 ----- CPU = 26.1295 (sec) ----------------
	-TotEng = -3431.0196 KinEng = 625.6953 Temp = 288.8640
	-PotEng = -4056.7149 E_bond = 1.2101 E_angle = 2.1027
	-E_dihed = 1.7098 E_impro = 0.0000 E_vdwl = 788.5581
	-E_coul = 14632.8248 E_long = -19483.1204 Press = 168.5274
	-Volume = 11058.4512
	+ 2 1.09009 7.14779e-06
	+ 4 0.945078 0
	+ 5 1.00008 7.03476e-06
	+ 6 109.47 0.000625699
	+---------------- Step 10000 ----- CPU = 32.0623 (sec) ----------------
	+TotEng = -3394.3886 KinEng = 663.9327 Temp = 306.5169
	+PotEng = -4058.3212 E_bond = 2.1654 E_angle = 4.8233
	+E_dihed = 0.6680 E_impro = 0.0000 E_vdwl = 764.9775
	+E_coul = 14694.0563 E_long = -19525.0117 Press = -409.0745
	+Volume = 11040.8147
	SHAKE stats (type/ave/delta) on step 15000
	- 2 1.09001 2.72923e-06
	- 4 0.945012 0
	- 5 1.00001 8.49052e-06
	- 6 109.47 0.000948483
	----------------- Step 15000 ----- CPU = 39.1830 (sec) ----------------
	-TotEng = -3376.9586 KinEng = 643.9316 Temp = 297.2831
	-PotEng = -4020.8902 E_bond = 0.5225 E_angle = 2.3073
	-E_dihed = 0.6813 E_impro = 0.0000 E_vdwl = 742.6999
	-E_coul = 14714.3721 E_long = -19481.4734 Press = -670.8814
	-Volume = 11030.4532
	+ 2 1.08999 3.41969e-06
	+ 4 0.944995 0
	+ 5 0.999995 5.44208e-06
	+ 6 109.47 0.000543523
	+---------------- Step 15000 ----- CPU = 47.4897 (sec) ----------------
	+TotEng = -3359.0276 KinEng = 619.5954 Temp = 286.0478
	+PotEng = -3978.6231 E_bond = 0.0977 E_angle = 8.4013
	+E_dihed = 0.1942 E_impro = 0.0000 E_vdwl = 732.6994
	+E_coul = 14805.9212 E_long = -19525.9369 Press = -386.8450
	+Volume = 11037.2727
	SHAKE stats (type/ave/delta) on step 20000
	- 2 1.08991 1.87615e-06
	- 4 0.94493 0
	- 5 0.999923 1.08638e-05
	- 6 109.47 0.00114021
	----------------- Step 20000 ----- CPU = 52.3099 (sec) ----------------
	-TotEng = -3380.4118 KinEng = 650.9006 Temp = 300.5004
	-PotEng = -4031.3124 E_bond = 0.1001 E_angle = 4.6998
	-E_dihed = 0.6250 E_impro = 0.0000 E_vdwl = 781.2158
	-E_coul = 14665.6767 E_long = -19483.6298 Press = 311.6073
	-Volume = 10835.0495
	+ 2 1.0902 6.09501e-07
	+ 4 0.945172 0
	+ 5 1.00018 7.86376e-06
	+ 6 109.47 0.000489961
	+---------------- Step 20000 ----- CPU = 62.9268 (sec) ----------------
	+TotEng = -3463.6584 KinEng = 637.7148 Temp = 294.4130
	+PotEng = -4101.3732 E_bond = 0.1532 E_angle = 3.4180
	+E_dihed = 1.3493 E_impro = 0.0000 E_vdwl = 791.3262
	+E_coul = 14625.1760 E_long = -19522.7958 Press = -122.9024
	+Volume = 10889.6014
	SHAKE stats (type/ave/delta) on step 25000
	- 2 1.09004 2.33008e-06
	- 4 0.945031 0
	- 5 1.00003 1.50728e-05
	- 6 109.47 0.00128282
	----------------- Step 25000 ----- CPU = 65.8388 (sec) ----------------
	-TotEng = -3395.9311 KinEng = 654.9514 Temp = 302.3706
	-PotEng = -4050.8824 E_bond = 0.5515 E_angle = 2.3113
	-E_dihed = 0.5074 E_impro = 0.0000 E_vdwl = 791.5942
	-E_coul = 14636.8961 E_long = -19482.7430 Press = 326.7599
	-Volume = 11046.5996
	+ 2 1.08998 6.97084e-07
	+ 4 0.944987 0
	+ 5 0.999987 6.2543e-06
	+ 6 109.47 0.00073404
	+---------------- Step 25000 ----- CPU = 78.6242 (sec) ----------------
	+TotEng = -3341.2269 KinEng = 679.9446 Temp = 313.9091
	+PotEng = -4021.1714 E_bond = 0.3883 E_angle = 3.0965
	+E_dihed = 1.6041 E_impro = 0.0000 E_vdwl = 737.7037
	+E_coul = 14759.0808 E_long = -19523.0449 Press = -375.9815
	+Volume = 10687.3993
	SHAKE stats (type/ave/delta) on step 30000
	- 2 1.08994 9.49526e-07
	- 4 0.944946 0
	- 5 0.999942 9.59142e-06
	- 6 109.47 0.000995351
	----------------- Step 30000 ----- CPU = 81.1200 (sec) ----------------
	-TotEng = -3402.1693 KinEng = 641.3925 Temp = 296.1109
	-PotEng = -4043.5619 E_bond = 0.3080 E_angle = 5.2981
	-E_dihed = 0.6621 E_impro = 0.0000 E_vdwl = 758.3023
	-E_coul = 14676.4135 E_long = -19484.5458 Press = -567.5811
	-Volume = 11017.0834
	+ 2 1.09001 1.27205e-07
	+ 4 0.945012 0
	+ 5 1.00001 4.14614e-06
	+ 6 109.47 0.00038472
	+---------------- Step 30000 ----- CPU = 95.4568 (sec) ----------------
	+TotEng = -3429.6141 KinEng = 652.3813 Temp = 301.1840
	+PotEng = -4081.9954 E_bond = 0.1674 E_angle = 2.9178
	+E_dihed = 0.4588 E_impro = 0.0000 E_vdwl = 846.8323
	+E_coul = 14590.8691 E_long = -19523.2409 Press = 996.4917
	+Volume = 10967.3492
	SHAKE stats (type/ave/delta) on step 35000
	- 2 1.08994 5.93982e-07
	- 4 0.944949 0
	- 5 0.999947 4.4447e-06
	- 6 109.47 0.000361607
	----------------- Step 35000 ----- CPU = 96.2083 (sec) ----------------
	-TotEng = -3313.8844 KinEng = 669.8493 Temp = 309.2485
	-PotEng = -3983.7337 E_bond = 0.0338 E_angle = 4.6439
	-E_dihed = 0.8077 E_impro = 0.0000 E_vdwl = 748.9477
	-E_coul = 14745.9860 E_long = -19484.1526 Press = 220.7469
	-Volume = 10902.4561
	+ 2 1.09002 3.41802e-06
	+ 4 0.945021 0
	+ 5 1.00002 9.85466e-06
	+ 6 109.47 0.000893475
	+---------------- Step 35000 ----- CPU = 112.4804 (sec) ----------------
	+TotEng = -3330.8431 KinEng = 666.9924 Temp = 307.9295
	+PotEng = -3997.8355 E_bond = 1.2393 E_angle = 3.2685
	+E_dihed = 0.2776 E_impro = 0.0000 E_vdwl = 769.3849
	+E_coul = 14752.0678 E_long = -19524.0736 Press = 557.8921
	+Volume = 10885.1236
	SHAKE stats (type/ave/delta) on step 40000
	- 2 1.08991 5.10662e-07
	- 4 0.944921 0
	- 5 0.999918 4.64155e-06
	- 6 109.47 0.000366607
	----------------- Step 40000 ----- CPU = 110.1101 (sec) ----------------
	-TotEng = -3384.9936 KinEng = 615.2661 Temp = 284.0491
	-PotEng = -4000.2598 E_bond = 0.8213 E_angle = 3.0097
	-E_dihed = 0.8231 E_impro = 0.0000 E_vdwl = 777.6743
	-E_coul = 14701.1996 E_long = -19483.7878 Press = 322.6843
	-Volume = 10986.5224
	+ 2 1.09 2.13368e-06
	+ 4 0.944996 0
	+ 5 0.999997 4.49843e-06
	+ 6 109.47 0.000417141
	+---------------- Step 40000 ----- CPU = 129.8417 (sec) ----------------
	+TotEng = -3387.8514 KinEng = 644.6678 Temp = 297.6230
	+PotEng = -4032.5192 E_bond = 0.3489 E_angle = 3.8600
	+E_dihed = 0.4734 E_impro = 0.0000 E_vdwl = 759.5596
	+E_coul = 14724.5308 E_long = -19521.2918 Press = -498.6007
	+Volume = 11126.9727
	SHAKE stats (type/ave/delta) on step 45000
	- 2 1.08995 3.88355e-06
	- 4 0.944953 0
	- 5 0.999951 5.91744e-06
	- 6 109.47 0.000452256
	----------------- Step 45000 ----- CPU = 124.1816 (sec) ----------------
	-TotEng = -3390.6969 KinEng = 679.6985 Temp = 313.7955
	-PotEng = -4070.3954 E_bond = 1.4274 E_angle = 1.5006
	-E_dihed = 1.3413 E_impro = 0.0000 E_vdwl = 749.4627
	-E_coul = 14659.8890 E_long = -19484.0163 Press = -910.1547
	-Volume = 11060.9431
	+ 2 1.08998 5.11683e-07
	+ 4 0.94498 0
	+ 5 0.99998 5.38872e-06
	+ 6 109.47 0.000463462
	+---------------- Step 45000 ----- CPU = 147.3806 (sec) ----------------
	+TotEng = -3363.7707 KinEng = 647.1769 Temp = 298.7813
	+PotEng = -4010.9476 E_bond = 0.9294 E_angle = 5.6239
	+E_dihed = 0.1567 E_impro = 0.0000 E_vdwl = 780.0991
	+E_coul = 14726.6747 E_long = -19524.4315 Press = 336.4134
	+Volume = 10932.9634
	SHAKE stats (type/ave/delta) on step 50000
	- 2 1.09004 2.57038e-07
	- 4 0.945033 0
	- 5 1.00003 5.36498e-06
	- 6 109.47 0.000488197
	----------------- Step 50000 ----- CPU = 138.0394 (sec) ----------------
	-TotEng = -3394.4964 KinEng = 658.9805 Temp = 304.2307
	-PotEng = -4053.4769 E_bond = 0.4758 E_angle = 3.1833
	-E_dihed = 0.0694 E_impro = 0.0000 E_vdwl = 737.4718
	-E_coul = 14689.9353 E_long = -19484.6125 Press = -783.7584
	-Volume = 10899.6885
	+ 2 1.09007 8.3688e-06
	+ 4 0.945057 0
	+ 5 1.00006 1.80975e-05
	+ 6 109.47 0.0017404
	+---------------- Step 50000 ----- CPU = 164.8756 (sec) ----------------
	+TotEng = -3347.2806 KinEng = 675.5718 Temp = 311.8904
	+PotEng = -4022.8524 E_bond = 1.0009 E_angle = 2.0904
	+E_dihed = 0.8998 E_impro = 0.0000 E_vdwl = 774.3570
	+E_coul = 14722.4222 E_long = -19523.6226 Press = -119.2137
	+Volume = 11194.6995
	SHAKE stats (type/ave/delta) on step 55000
	- 2 1.09004 2.5167e-06
	- 4 0.945036 0
	- 5 1.00004 7.41074e-06
	- 6 109.47 0.000744036
	----------------- Step 55000 ----- CPU = 152.0393 (sec) ----------------
	-TotEng = -3369.0234 KinEng = 658.6916 Temp = 304.0973
	-PotEng = -4027.7150 E_bond = 0.6272 E_angle = 2.9137
	-E_dihed = 0.2720 E_impro = 0.0000 E_vdwl = 777.9421
	-E_coul = 14673.8077 E_long = -19483.2776 Press = 649.4453
	-Volume = 10762.9829
	+ 2 1.08996 1.94957e-06
	+ 4 0.944962 0
	+ 5 0.999961 6.05764e-06
	+ 6 109.47 0.000592713
	+---------------- Step 55000 ----- CPU = 182.6294 (sec) ----------------
	+TotEng = -3411.6357 KinEng = 613.4915 Temp = 283.2298
	+PotEng = -4025.1271 E_bond = 0.3094 E_angle = 3.8582
	+E_dihed = 0.7113 E_impro = 0.0000 E_vdwl = 747.4646
	+E_coul = 14745.8974 E_long = -19523.3680 Press = -708.3316
	+Volume = 11025.9184
	SHAKE stats (type/ave/delta) on step 60000
	- 2 1.09013 1.67902e-07
	- 4 0.94511 0
	- 5 1.00012 5.68045e-06
	- 6 109.47 0.000470919
	----------------- Step 60000 ----- CPU = 166.2137 (sec) ----------------
	-TotEng = -3450.8666 KinEng = 629.4773 Temp = 290.6100
	-PotEng = -4080.3439 E_bond = 0.2915 E_angle = 1.8366
	-E_dihed = 0.2234 E_impro = 0.0000 E_vdwl = 787.3018
	-E_coul = 14618.1213 E_long = -19488.1185 Press = 30.8863
	-Volume = 10848.4259
	+ 2 1.09009 2.43046e-07
	+ 4 0.945079 0
	+ 5 1.00008 4.03087e-06
	+ 6 109.47 0.000375721
	+---------------- Step 60000 ----- CPU = 199.6514 (sec) ----------------
	+TotEng = -3413.0916 KinEng = 612.9819 Temp = 282.9946
	+PotEng = -4026.0735 E_bond = 0.4260 E_angle = 3.2204
	+E_dihed = 0.4820 E_impro = 0.0000 E_vdwl = 790.1100
	+E_coul = 14704.3384 E_long = -19524.6502 Press = 466.2996
	+Volume = 10923.1024
	SHAKE stats (type/ave/delta) on step 65000
	- 2 1.09018 3.54279e-07
	- 4 0.94516 0
	- 5 1.00017 4.35136e-06
	- 6 109.47 0.000506074
	----------------- Step 65000 ----- CPU = 181.5342 (sec) ----------------
	-TotEng = -3379.1746 KinEng = 624.6989 Temp = 288.4039
	-PotEng = -4003.8735 E_bond = 0.7997 E_angle = 2.9407
	-E_dihed = 2.0376 E_impro = 0.0000 E_vdwl = 726.3133
	-E_coul = 14750.0337 E_long = -19485.9986 Press = -788.5661
	-Volume = 10981.2551
	+ 2 1.09001 8.56111e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.52157e-06
	+ 6 109.47 0.000726778
	+---------------- Step 65000 ----- CPU = 217.1742 (sec) ----------------
	+TotEng = -3360.0412 KinEng = 639.9611 Temp = 295.4500
	+PotEng = -4000.0024 E_bond = 0.0584 E_angle = 3.4731
	+E_dihed = 0.1611 E_impro = 0.0000 E_vdwl = 796.4423
	+E_coul = 14722.3352 E_long = -19522.4725 Press = 336.2924
	+Volume = 11186.0291
	SHAKE stats (type/ave/delta) on step 70000
	- 2 1.09005 3.88077e-07
	- 4 0.945046 0
	- 5 1.00005 6.97757e-06
	- 6 109.47 0.000635089
	----------------- Step 70000 ----- CPU = 197.1100 (sec) ----------------
	-TotEng = -3408.4055 KinEng = 635.5835 Temp = 293.4290
	-PotEng = -4043.9890 E_bond = 0.4932 E_angle = 3.0066
	-E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 786.5812
	-E_coul = 14649.0335 E_long = -19483.4981 Press = 63.1430
	-Volume = 11203.7596
	+ 2 1.08999 5.60218e-07
	+ 4 0.94499 0
	+ 5 0.999991 3.7913e-06
	+ 6 109.47 0.000402107
	+---------------- Step 70000 ----- CPU = 234.3812 (sec) ----------------
	+TotEng = -3363.0580 KinEng = 652.5443 Temp = 301.2593
	+PotEng = -4015.6022 E_bond = 0.8622 E_angle = 2.4186
	+E_dihed = 0.4175 E_impro = 0.0000 E_vdwl = 791.4488
	+E_coul = 14713.1761 E_long = -19523.9255 Press = 435.7487
	+Volume = 11036.9353
	SHAKE stats (type/ave/delta) on step 75000
	- 2 1.09007 3.71382e-07
	- 4 0.945057 0
	- 5 1.00006 3.65967e-06
	- 6 109.47 0.000374685
	----------------- Step 75000 ----- CPU = 211.6896 (sec) ----------------
	-TotEng = -3331.1928 KinEng = 682.5378 Temp = 315.1064
	-PotEng = -4013.7307 E_bond = 0.1491 E_angle = 2.8016
	-E_dihed = 0.6558 E_impro = 0.0000 E_vdwl = 764.7737
	-E_coul = 14703.0446 E_long = -19485.1554 Press = 221.9112
	-Volume = 10985.7120
	+ 2 1.08998 5.15816e-06
	+ 4 0.94498 0
	+ 5 0.99998 9.46182e-06
	+ 6 109.47 0.000826133
	+---------------- Step 75000 ----- CPU = 251.4587 (sec) ----------------
	+TotEng = -3383.0821 KinEng = 650.7624 Temp = 300.4366
	+PotEng = -4033.8444 E_bond = 0.5684 E_angle = 5.6815
	+E_dihed = 2.5420 E_impro = 0.0000 E_vdwl = 732.5030
	+E_coul = 14746.6208 E_long = -19521.7603 Press = -613.4031
	+Volume = 10789.3040
	SHAKE stats (type/ave/delta) on step 80000
	- 2 1.09006 7.57239e-07
	- 4 0.945048 3.33067e-16
	- 5 1.00005 4.18204e-06
	- 6 109.47 0.000403405
	----------------- Step 80000 ----- CPU = 225.8336 (sec) ----------------
	-TotEng = -3438.7463 KinEng = 607.5009 Temp = 280.4642
	-PotEng = -4046.2472 E_bond = 0.4859 E_angle = 2.0545
	-E_dihed = 0.1534 E_impro = 0.0000 E_vdwl = 733.0292
	-E_coul = 14703.0708 E_long = -19485.0410 Press = -1006.9844
	-Volume = 11117.6586
	+ 2 1.08991 2.5109e-06
	+ 4 0.944925 0
	+ 5 0.999922 7.5069e-06
	+ 6 109.47 0.000859488
	+---------------- Step 80000 ----- CPU = 268.4785 (sec) ----------------
	+TotEng = -3406.1568 KinEng = 635.2830 Temp = 293.2903
	+PotEng = -4041.4398 E_bond = 0.4707 E_angle = 1.8024
	+E_dihed = 0.7949 E_impro = 0.0000 E_vdwl = 799.9021
	+E_coul = 14677.9349 E_long = -19522.3447 Press = 405.8665
	+Volume = 11017.2963
	SHAKE stats (type/ave/delta) on step 85000
	- 2 1.09 1.01523e-06
	- 4 0.944996 0
	- 5 0.999997 5.5322e-06
	- 6 109.47 0.000619582
	----------------- Step 85000 ----- CPU = 239.7819 (sec) ----------------
	-TotEng = -3396.1495 KinEng = 610.1685 Temp = 281.6957
	-PotEng = -4006.3180 E_bond = 1.1853 E_angle = 4.6140
	-E_dihed = 0.7072 E_impro = 0.0000 E_vdwl = 785.3252
	-E_coul = 14684.6736 E_long = -19482.8233 Press = 193.4170
	-Volume = 11160.1975
	+ 2 1.08995 1.60489e-06
	+ 4 0.94496 0
	+ 5 0.999959 7.48783e-06
	+ 6 109.47 0.000608101
	+---------------- Step 85000 ----- CPU = 285.6566 (sec) ----------------
	+TotEng = -3332.8782 KinEng = 669.6985 Temp = 309.1788
	+PotEng = -4002.5767 E_bond = 0.4274 E_angle = 3.9091
	+E_dihed = 0.6557 E_impro = 0.0000 E_vdwl = 751.8721
	+E_coul = 14766.1518 E_long = -19525.5927 Press = 163.6761
	+Volume = 10940.2773
	SHAKE stats (type/ave/delta) on step 90000
	- 2 1.09007 4.5352e-06
	- 4 0.945064 0
	- 5 1.00007 1.18005e-05
	- 6 109.47 0.00110811
	----------------- Step 90000 ----- CPU = 253.7726 (sec) ----------------
	-TotEng = -3410.8867 KinEng = 607.6632 Temp = 280.5391
	-PotEng = -4018.5499 E_bond = 0.6244 E_angle = 4.9040
	-E_dihed = 2.2547 E_impro = 0.0000 E_vdwl = 727.0364
	-E_coul = 14731.5105 E_long = -19484.8798 Press = -827.2602
	-Volume = 10901.7280
	+ 2 1.09004 2.33178e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.93198e-06
	+ 6 109.47 0.000395059
	+---------------- Step 90000 ----- CPU = 302.8939 (sec) ----------------
	+TotEng = -3399.2597 KinEng = 650.3919 Temp = 300.2656
	+PotEng = -4049.6516 E_bond = 0.5417 E_angle = 3.1910
	+E_dihed = 1.7334 E_impro = 0.0000 E_vdwl = 782.1507
	+E_coul = 14688.3647 E_long = -19525.6330 Press = 193.4538
	+Volume = 10953.0579
	SHAKE stats (type/ave/delta) on step 95000
	- 2 1.08996 1.53951e-07
	- 4 0.944964 0
	- 5 0.999963 4.39461e-06
	- 6 109.47 0.000417754
	----------------- Step 95000 ----- CPU = 268.0141 (sec) ----------------
	-TotEng = -3390.2364 KinEng = 633.5793 Temp = 292.5037
	-PotEng = -4023.8157 E_bond = 0.2477 E_angle = 3.9541
	-E_dihed = 1.5899 E_impro = 0.0000 E_vdwl = 708.4349
	-E_coul = 14747.8553 E_long = -19485.8977 Press = -1334.9281
	-Volume = 10985.2505
	+ 2 1.09014 5.00342e-06
	+ 4 0.945116 0
	+ 5 1.00013 1.62943e-05
	+ 6 109.47 0.00125744
	+---------------- Step 95000 ----- CPU = 319.6046 (sec) ----------------
	+TotEng = -3355.5395 KinEng = 645.8284 Temp = 298.1588
	+PotEng = -4001.3678 E_bond = 0.8349 E_angle = 2.9643
	+E_dihed = 0.2277 E_impro = 0.0000 E_vdwl = 798.6692
	+E_coul = 14719.5852 E_long = -19523.6491 Press = 455.0291
	+Volume = 11194.0226
	SHAKE stats (type/ave/delta) on step 100000
	- 2 1.09006 3.26612e-07
	- 4 0.945056 0
	- 5 1.00006 4.39315e-06
	- 6 109.47 0.000469353
	----------------- Step 100000 ----- CPU = 281.9430 (sec) ----------------
	-TotEng = -3350.0429 KinEng = 670.4566 Temp = 309.5288
	-PotEng = -4020.4995 E_bond = 0.3555 E_angle = 3.6127
	-E_dihed = 0.3934 E_impro = 0.0000 E_vdwl = 738.6023
	-E_coul = 14718.9398 E_long = -19482.4032 Press = -463.6421
	-Volume = 10978.2104
	+ 2 1.08991 2.02991e-06
	+ 4 0.944921 0
	+ 5 0.999917 8.52518e-06
	+ 6 109.47 0.00078353
	+---------------- Step 100000 ----- CPU = 335.9057 (sec) ----------------
	+TotEng = -3338.3172 KinEng = 674.2182 Temp = 311.2655
	+PotEng = -4012.5354 E_bond = 0.1328 E_angle = 3.8823
	+E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 742.2129
	+E_coul = 14764.5052 E_long = -19523.3476 Press = -637.8756
	+Volume = 11083.9073
	SHAKE stats (type/ave/delta) on step 105000
	- 2 1.08998 5.29451e-06
	- 4 0.944976 0
	- 5 0.999985 1.74531e-05
	- 6 109.47 0.00112332
	----------------- Step 105000 ----- CPU = 296.0599 (sec) ----------------
	-TotEng = -3363.4222 KinEng = 645.0252 Temp = 297.7880
	-PotEng = -4008.4474 E_bond = 0.2721 E_angle = 3.0016
	-E_dihed = 0.7732 E_impro = 0.0000 E_vdwl = 750.9281
	-E_coul = 14722.0675 E_long = -19485.4900 Press = 311.6536
	-Volume = 10748.0487
	+ 2 1.09002 2.82562e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.58338e-06
	+ 6 109.47 0.000347006
	+---------------- Step 105000 ----- CPU = 352.9827 (sec) ----------------
	+TotEng = -3413.6650 KinEng = 645.2594 Temp = 297.8961
	+PotEng = -4058.9243 E_bond = 0.1278 E_angle = 2.6056
	+E_dihed = 0.5418 E_impro = 0.0000 E_vdwl = 760.7066
	+E_coul = 14705.0674 E_long = -19527.9736 Press = 51.0128
	+Volume = 10803.2090
	SHAKE stats (type/ave/delta) on step 110000
	- 2 1.08992 4.62618e-06
	- 4 0.944927 0
	- 5 0.999923 1.00642e-05
	- 6 109.47 0.00100389
	----------------- Step 110000 ----- CPU = 309.9397 (sec) ----------------
	-TotEng = -3434.4898 KinEng = 625.1997 Temp = 288.6351
	-PotEng = -4059.6895 E_bond = 0.2163 E_angle = 5.2037
	-E_dihed = 0.2648 E_impro = 0.0000 E_vdwl = 801.5239
	-E_coul = 14618.0145 E_long = -19484.9126 Press = 456.6556
	-Volume = 10792.6301
	+ 2 1.09001 4.59366e-06
	+ 4 0.945009 0
	+ 5 1.00001 5.56301e-06
	+ 6 109.47 0.000557702
	+---------------- Step 110000 ----- CPU = 370.2496 (sec) ----------------
	+TotEng = -3395.9968 KinEng = 636.0642 Temp = 293.6509
	+PotEng = -4032.0610 E_bond = 0.5332 E_angle = 4.3328
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 790.9372
	+E_coul = 14697.5230 E_long = -19525.6504 Press = 560.5808
	+Volume = 10762.3924
	SHAKE stats (type/ave/delta) on step 115000
	- 2 1.09004 5.85024e-06
	- 4 0.945035 0
	- 5 1.00004 1.15058e-05
	- 6 109.47 0.00122733
	----------------- Step 115000 ----- CPU = 323.7416 (sec) ----------------
	-TotEng = -3374.5682 KinEng = 641.6414 Temp = 296.2258
	-PotEng = -4016.2096 E_bond = 0.2873 E_angle = 3.7016
	-E_dihed = 0.7805 E_impro = 0.0000 E_vdwl = 764.2110
	-E_coul = 14695.7949 E_long = -19480.9849 Press = -500.4533
	-Volume = 11213.4975
	+ 2 1.09003 5.67755e-07
	+ 4 0.94503 0
	+ 5 1.00003 4.2984e-06
	+ 6 109.47 0.000414531
	+---------------- Step 115000 ----- CPU = 387.6323 (sec) ----------------
	+TotEng = -3403.3058 KinEng = 609.8880 Temp = 281.5662
	+PotEng = -4013.1938 E_bond = 0.1679 E_angle = 4.9335
	+E_dihed = 0.7395 E_impro = 0.0000 E_vdwl = 774.7840
	+E_coul = 14731.5982 E_long = -19525.4169 Press = -225.7362
	+Volume = 11240.2031
	SHAKE stats (type/ave/delta) on step 120000
	- 2 1.08989 1.39174e-06
	- 4 0.944904 0
	- 5 0.999899 5.08237e-06
	- 6 109.47 0.000481892
	----------------- Step 120000 ----- CPU = 337.1156 (sec) ----------------
	-TotEng = -3396.7192 KinEng = 672.3825 Temp = 310.4180
	-PotEng = -4069.1018 E_bond = 0.9659 E_angle = 3.0068
	-E_dihed = 0.3101 E_impro = 0.0000 E_vdwl = 836.5117
	-E_coul = 14574.1627 E_long = -19484.0591 Press = 1161.7684
	-Volume = 10785.0315
	+ 2 1.08999 3.32751e-06
	+ 4 0.944982 0
	+ 5 0.999992 1.13765e-05
	+ 6 109.47 0.00124541
	+---------------- Step 120000 ----- CPU = 404.8567 (sec) ----------------
	+TotEng = -3429.5427 KinEng = 632.9701 Temp = 292.2225
	+PotEng = -4062.5129 E_bond = 0.0267 E_angle = 2.3056
	+E_dihed = 0.9651 E_impro = 0.0000 E_vdwl = 802.6599
	+E_coul = 14655.7272 E_long = -19524.1973 Press = 694.7711
	+Volume = 10788.2680
	SHAKE stats (type/ave/delta) on step 125000
	- 2 1.09007 2.70219e-07
	- 4 0.945061 0
	- 5 1.00007 4.27696e-06
	- 6 109.47 0.000416911
	----------------- Step 125000 ----- CPU = 350.0279 (sec) ----------------
	-TotEng = -3406.6353 KinEng = 606.0189 Temp = 279.7800
	-PotEng = -4012.6541 E_bond = 0.2349 E_angle = 3.5898
	-E_dihed = 0.1624 E_impro = 0.0000 E_vdwl = 737.8197
	-E_coul = 14729.0563 E_long = -19483.5172 Press = -268.9620
	-Volume = 10890.7011
	+ 2 1.08998 8.85669e-07
	+ 4 0.944984 0
	+ 5 0.999985 9.1596e-06
	+ 6 109.47 0.00086389
	+---------------- Step 125000 ----- CPU = 422.2748 (sec) ----------------
	+TotEng = -3443.3160 KinEng = 638.9669 Temp = 294.9910
	+PotEng = -4082.2829 E_bond = 0.2166 E_angle = 1.8628
	+E_dihed = 1.8309 E_impro = 0.0000 E_vdwl = 822.5481
	+E_coul = 14612.5556 E_long = -19521.2970 Press = 956.6298
	+Volume = 10613.0102
	SHAKE stats (type/ave/delta) on step 130000
	- 2 1.09005 2.2072e-07
	- 4 0.945046 0
	- 5 1.00005 4.28078e-06
	- 6 109.47 0.000421865
	----------------- Step 130000 ----- CPU = 362.5032 (sec) ----------------
	-TotEng = -3388.3922 KinEng = 656.6914 Temp = 303.1739
	-PotEng = -4045.0836 E_bond = 0.8762 E_angle = 3.6761
	-E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 781.1677
	-E_coul = 14650.7158 E_long = -19481.7172 Press = -241.8490
	-Volume = 11210.4196
	+ 2 1.08997 6.0454e-07
	+ 4 0.944973 0
	+ 5 0.999973 4.02159e-06
	+ 6 109.47 0.000410782
	+---------------- Step 130000 ----- CPU = 438.3950 (sec) ----------------
	+TotEng = -3324.8460 KinEng = 655.4607 Temp = 302.6057
	+PotEng = -3980.3067 E_bond = 0.0393 E_angle = 1.9320
	+E_dihed = 0.7564 E_impro = 0.0000 E_vdwl = 745.5789
	+E_coul = 14793.9004 E_long = -19522.5137 Press = -332.0335
	+Volume = 11138.5443
	SHAKE stats (type/ave/delta) on step 135000
	- 2 1.09009 1.16167e-06
	- 4 0.94508 0
	- 5 1.00008 4.05366e-06
	- 6 109.47 0.000513595
	----------------- Step 135000 ----- CPU = 375.3288 (sec) ----------------
	-TotEng = -3334.3963 KinEng = 677.7785 Temp = 312.9091
	-PotEng = -4012.1748 E_bond = 0.2551 E_angle = 2.3165
	-E_dihed = 0.7237 E_impro = 0.0000 E_vdwl = 732.8530
	-E_coul = 14736.4156 E_long = -19484.7386 Press = -566.6531
	-Volume = 10860.2116
	+ 2 1.08992 1.29857e-07
	+ 4 0.944933 0
	+ 5 0.99993 3.92755e-06
	+ 6 109.47 0.000359885
	+---------------- Step 135000 ----- CPU = 453.2347 (sec) ----------------
	+TotEng = -3373.8197 KinEng = 624.3731 Temp = 288.2535
	+PotEng = -3998.1928 E_bond = 1.8263 E_angle = 3.0113
	+E_dihed = 0.0362 E_impro = 0.0000 E_vdwl = 702.6365
	+E_coul = 14818.8553 E_long = -19524.5584 Press = -1454.9061
	+Volume = 11252.1902
	SHAKE stats (type/ave/delta) on step 140000
	- 2 1.09013 3.91265e-06
	- 4 0.94511 0
	- 5 1.00012 9.28538e-06
	- 6 109.47 0.0006124
	----------------- Step 140000 ----- CPU = 388.4250 (sec) ----------------
	-TotEng = -3375.0129 KinEng = 638.9935 Temp = 295.0033
	-PotEng = -4014.0065 E_bond = 0.2995 E_angle = 3.9448
	-E_dihed = 0.7374 E_impro = 0.0000 E_vdwl = 743.8012
	-E_coul = 14722.3263 E_long = -19485.1156 Press = -303.7335
	-Volume = 11052.0845
	+ 2 1.09002 2.21857e-06
	+ 4 0.945015 0
	+ 5 1.00002 1.06162e-05
	+ 6 109.47 0.000958312
	+---------------- Step 140000 ----- CPU = 467.9989 (sec) ----------------
	+TotEng = -3364.9213 KinEng = 648.7265 Temp = 299.4967
	+PotEng = -4013.6477 E_bond = 0.3620 E_angle = 2.6979
	+E_dihed = 0.5444 E_impro = 0.0000 E_vdwl = 739.2572
	+E_coul = 14769.5534 E_long = -19526.0625 Press = -252.2934
	+Volume = 10997.4831
	SHAKE stats (type/ave/delta) on step 145000
	- 2 1.08988 3.9502e-08
	- 4 0.944899 0
	- 5 0.999894 3.90531e-06
	- 6 109.47 0.000367401
	----------------- Step 145000 ----- CPU = 402.7405 (sec) ----------------
	-TotEng = -3302.0388 KinEng = 676.3654 Temp = 312.2567
	-PotEng = -3978.4042 E_bond = 0.9481 E_angle = 4.0248
	-E_dihed = 0.3941 E_impro = 0.0000 E_vdwl = 746.4569
	-E_coul = 14753.6067 E_long = -19483.8348 Press = -252.0975
	-Volume = 11223.1284
	+ 2 1.09006 5.96657e-07
	+ 4 0.945048 0
	+ 5 1.00005 6.02951e-06
	+ 6 109.47 0.000429489
	+---------------- Step 145000 ----- CPU = 483.0157 (sec) ----------------
	+TotEng = -3365.5437 KinEng = 661.4806 Temp = 305.3849
	+PotEng = -4027.0243 E_bond = 0.6786 E_angle = 4.6813
	+E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 735.2598
	+E_coul = 14754.1356 E_long = -19522.6420 Press = -541.5935
	+Volume = 10916.5169
	SHAKE stats (type/ave/delta) on step 150000
	- 2 1.0899 7.09871e-07
	- 4 0.944915 0
	- 5 0.999911 4.20605e-06
	- 6 109.47 0.000441883
	----------------- Step 150000 ----- CPU = 417.0149 (sec) ----------------
	-TotEng = -3368.0155 KinEng = 630.5594 Temp = 291.1096
	-PotEng = -3998.5749 E_bond = 2.9107 E_angle = 3.3140
	-E_dihed = 0.1892 E_impro = 0.0000 E_vdwl = 809.9781
	-E_coul = 14670.2598 E_long = -19485.2266 Press = 577.2289
	-Volume = 11128.9606
	+ 2 1.09 7.83363e-07
	+ 4 0.945001 0
	+ 5 1 4.78698e-06
	+ 6 109.47 0.000545209
	+---------------- Step 150000 ----- CPU = 497.8270 (sec) ----------------
	+TotEng = -3415.3814 KinEng = 613.1928 Temp = 283.0920
	+PotEng = -4028.5743 E_bond = 2.0730 E_angle = 3.2339
	+E_dihed = 0.4301 E_impro = 0.0000 E_vdwl = 814.4732
	+E_coul = 14674.4143 E_long = -19523.1987 Press = 808.0729
	+Volume = 10882.0543
	SHAKE stats (type/ave/delta) on step 155000
	- 2 1.09014 5.26025e-07
	- 4 0.945118 0
	- 5 1.00013 5.56507e-06
	- 6 109.47 0.000461825
	----------------- Step 155000 ----- CPU = 432.2539 (sec) ----------------
	-TotEng = -3374.4913 KinEng = 624.2695 Temp = 288.2057
	-PotEng = -3998.7608 E_bond = 0.1033 E_angle = 2.7614
	-E_dihed = 1.3294 E_impro = 0.0000 E_vdwl = 672.3513
	-E_coul = 14804.9834 E_long = -19480.2896 Press = -1602.2554
	-Volume = 10944.7425
	+ 2 1.09016 3.60794e-07
	+ 4 0.945138 0
	+ 5 1.00015 5.35977e-06
	+ 6 109.47 0.000449663
	+---------------- Step 155000 ----- CPU = 514.3549 (sec) ----------------
	+TotEng = -3346.2343 KinEng = 671.4228 Temp = 309.9749
	+PotEng = -4017.6571 E_bond = 0.0298 E_angle = 5.5357
	+E_dihed = 0.1224 E_impro = 0.0000 E_vdwl = 727.7866
	+E_coul = 14773.8575 E_long = -19524.9890 Press = -651.4365
	+Volume = 10902.9896
	SHAKE stats (type/ave/delta) on step 160000
	- 2 1.08996 1.31962e-06
	- 4 0.944969 0
	- 5 0.999967 4.02525e-06
	- 6 109.47 0.000350071
	----------------- Step 160000 ----- CPU = 446.8324 (sec) ----------------
	-TotEng = -3380.3825 KinEng = 678.6590 Temp = 313.3156
	-PotEng = -4059.0415 E_bond = 0.6850 E_angle = 4.1173
	-E_dihed = 0.2032 E_impro = 0.0000 E_vdwl = 774.7064
	-E_coul = 14646.9143 E_long = -19485.6677 Press = -52.0737
	-Volume = 10995.5084
	+ 2 1.08998 6.01418e-07
	+ 4 0.944985 0
	+ 5 0.999985 5.57758e-06
	+ 6 109.47 0.00042736
	+---------------- Step 160000 ----- CPU = 530.8426 (sec) ----------------
	+TotEng = -3376.3753 KinEng = 637.9877 Temp = 294.5390
	+PotEng = -4014.3630 E_bond = 0.3724 E_angle = 8.3989
	+E_dihed = 1.1536 E_impro = 0.0000 E_vdwl = 724.6899
	+E_coul = 14775.1960 E_long = -19524.1738 Press = -516.4419
	+Volume = 10889.0617
	SHAKE stats (type/ave/delta) on step 165000
	- 2 1.09003 5.60922e-07
	- 4 0.945028 0
	- 5 1.00003 4.95131e-06
	- 6 109.47 0.000354899
	----------------- Step 165000 ----- CPU = 461.2343 (sec) ----------------
	-TotEng = -3346.8458 KinEng = 653.4067 Temp = 301.6575
	-PotEng = -4000.2525 E_bond = 0.3547 E_angle = 7.3616
	-E_dihed = 0.6757 E_impro = 0.0000 E_vdwl = 727.7742
	-E_coul = 14748.4294 E_long = -19484.8481 Press = -685.9940
	-Volume = 11180.7486
	+ 2 1.08994 1.19356e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.49257e-06
	+ 6 109.47 0.00038044
	+---------------- Step 165000 ----- CPU = 547.4904 (sec) ----------------
	+TotEng = -3411.1410 KinEng = 632.8141 Temp = 292.1505
	+PotEng = -4043.9552 E_bond = 0.3048 E_angle = 3.5217
	+E_dihed = 0.8447 E_impro = 0.0000 E_vdwl = 770.1639
	+E_coul = 14706.4910 E_long = -19525.2813 Press = 149.5374
	+Volume = 10862.5855
	SHAKE stats (type/ave/delta) on step 170000
	- 2 1.09001 3.96947e-07
	- 4 0.945006 0
	- 5 1.00001 5.21723e-06
	- 6 109.47 0.00043178
	----------------- Step 170000 ----- CPU = 475.5419 (sec) ----------------
	-TotEng = -3338.9324 KinEng = 659.0648 Temp = 304.2696
	-PotEng = -3997.9971 E_bond = 1.2837 E_angle = 5.8037
	-E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 776.5368
	-E_coul = 14703.0601 E_long = -19484.8915 Press = 359.4328
	-Volume = 10915.2986
	+ 2 1.09008 2.21785e-06
	+ 4 0.945074 0
	+ 5 1.00008 1.13031e-05
	+ 6 109.47 0.000778063
	+---------------- Step 170000 ----- CPU = 564.0379 (sec) ----------------
	+TotEng = -3385.8519 KinEng = 659.8733 Temp = 304.6429
	+PotEng = -4045.7252 E_bond = 0.1309 E_angle = 6.1756
	+E_dihed = 0.7919 E_impro = 0.0000 E_vdwl = 767.9813
	+E_coul = 14704.6129 E_long = -19525.4177 Press = -282.5035
	+Volume = 10874.5678
	SHAKE stats (type/ave/delta) on step 175000
	- 2 1.09 5.54278e-07
	- 4 0.944997 0
	- 5 0.999997 4.80409e-06
	- 6 109.47 0.000400296
	----------------- Step 175000 ----- CPU = 489.5746 (sec) ----------------
	-TotEng = -3360.5375 KinEng = 645.0295 Temp = 297.7899
	-PotEng = -4005.5670 E_bond = 0.1010 E_angle = 5.6408
	-E_dihed = 0.1730 E_impro = 0.0000 E_vdwl = 724.5418
	-E_coul = 14746.8542 E_long = -19482.8778 Press = -865.4250
	-Volume = 11068.5480
	+ 2 1.09019 6.80958e-07
	+ 4 0.945165 0
	+ 5 1.00018 4.69781e-06
	+ 6 109.47 0.000375355
	+---------------- Step 175000 ----- CPU = 580.5793 (sec) ----------------
	+TotEng = -3387.9184 KinEng = 639.3612 Temp = 295.1731
	+PotEng = -4027.2796 E_bond = 0.4691 E_angle = 2.7061
	+E_dihed = 1.5753 E_impro = 0.0000 E_vdwl = 696.5346
	+E_coul = 14799.8069 E_long = -19528.3716 Press = -1273.6869
	+Volume = 10890.7722
	SHAKE stats (type/ave/delta) on step 180000
	- 2 1.09004 6.21554e-07
	- 4 0.945034 0
	- 5 1.00004 5.58333e-06
	- 6 109.47 0.00049236
	----------------- Step 180000 ----- CPU = 503.4690 (sec) ----------------
	-TotEng = -3325.3238 KinEng = 654.2308 Temp = 302.0379
	-PotEng = -3979.5546 E_bond = 0.0478 E_angle = 5.5473
	-E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 783.0795
	-E_coul = 14717.7532 E_long = -19486.2698 Press = 619.2913
	-Volume = 10949.0272
	+ 2 1.08999 1.89007e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.47675e-06
	+ 6 109.47 0.000559091
	+---------------- Step 180000 ----- CPU = 596.9762 (sec) ----------------
	+TotEng = -3387.4223 KinEng = 659.0283 Temp = 304.2528
	+PotEng = -4046.4506 E_bond = 1.4434 E_angle = 4.6045
	+E_dihed = 0.5222 E_impro = 0.0000 E_vdwl = 817.9597
	+E_coul = 14654.9515 E_long = -19525.9320 Press = 715.1634
	+Volume = 11144.2260
	SHAKE stats (type/ave/delta) on step 185000
	- 2 1.09001 3.22383e-06
	- 4 0.945007 1.55431e-15
	- 5 1.00001 8.21699e-06
	- 6 109.47 0.000907755
	----------------- Step 185000 ----- CPU = 517.7647 (sec) ----------------
	-TotEng = -3370.1733 KinEng = 651.5556 Temp = 300.8029
	-PotEng = -4021.7289 E_bond = 1.8959 E_angle = 2.6693
	-E_dihed = 0.1831 E_impro = 0.0000 E_vdwl = 782.3923
	-E_coul = 14674.9203 E_long = -19483.7897 Press = 183.0039
	-Volume = 10932.4372
	+ 2 1.09008 2.58348e-07
	+ 4 0.945071 0
	+ 5 1.00008 4.66585e-06
	+ 6 109.47 0.00038159
	+---------------- Step 185000 ----- CPU = 614.1969 (sec) ----------------
	+TotEng = -3343.3714 KinEng = 669.2349 Temp = 308.9648
	+PotEng = -4012.6063 E_bond = 0.4491 E_angle = 4.6119
	+E_dihed = 2.4968 E_impro = 0.0000 E_vdwl = 728.5417
	+E_coul = 14776.1753 E_long = -19524.8811 Press = -944.5213
	+Volume = 11091.5625
	SHAKE stats (type/ave/delta) on step 190000
	- 2 1.08999 8.16962e-07
	- 4 0.944989 0
	- 5 0.99999 4.41644e-06
	- 6 109.47 0.000423915
	----------------- Step 190000 ----- CPU = 531.8176 (sec) ----------------
	-TotEng = -3371.8786 KinEng = 660.0573 Temp = 304.7278
	-PotEng = -4031.9359 E_bond = 0.3710 E_angle = 4.8501
	-E_dihed = 0.1712 E_impro = 0.0000 E_vdwl = 804.9702
	-E_coul = 14641.3059 E_long = -19483.6042 Press = 488.2408
	-Volume = 11078.8695
	+ 2 1.09014 4.92187e-06
	+ 4 0.945117 0
	+ 5 1.00013 1.69937e-05
	+ 6 109.47 0.00129787
	+---------------- Step 190000 ----- CPU = 631.0513 (sec) ----------------
	+TotEng = -3418.1004 KinEng = 640.5050 Temp = 295.7011
	+PotEng = -4058.6054 E_bond = 1.9747 E_angle = 5.2787
	+E_dihed = 1.0886 E_impro = 0.0000 E_vdwl = 692.5740
	+E_coul = 14766.0096 E_long = -19525.5309 Press = -2259.5119
	+Volume = 11123.6185
	SHAKE stats (type/ave/delta) on step 195000
	- 2 1.09008 6.12681e-06
	- 4 0.945066 0
	- 5 1.00008 1.36117e-05
	- 6 109.47 0.00117957
	----------------- Step 195000 ----- CPU = 545.8575 (sec) ----------------
	-TotEng = -3310.4842 KinEng = 652.2570 Temp = 301.1267
	-PotEng = -3962.7412 E_bond = 0.2672 E_angle = 5.0715
	-E_dihed = 0.4131 E_impro = 0.0000 E_vdwl = 749.1962
	-E_coul = 14765.0296 E_long = -19482.7188 Press = -21.0309
	-Volume = 11188.0234
	+ 2 1.08996 4.94662e-07
	+ 4 0.944961 0
	+ 5 0.99996 5.46467e-06
	+ 6 109.47 0.000512858
	+---------------- Step 195000 ----- CPU = 647.4498 (sec) ----------------
	+TotEng = -3381.7180 KinEng = 647.3752 Temp = 298.8729
	+PotEng = -4029.0932 E_bond = 0.1453 E_angle = 4.5228
	+E_dihed = 0.4590 E_impro = 0.0000 E_vdwl = 757.1158
	+E_coul = 14733.7510 E_long = -19525.0871 Press = -41.8133
	+Volume = 10815.0035
	SHAKE stats (type/ave/delta) on step 200000
	- 2 1.09006 2.64715e-06
	- 4 0.945053 0
	- 5 1.00006 7.02477e-06
	- 6 109.47 0.000733488
	----------------- Step 200000 ----- CPU = 560.5460 (sec) ----------------
	-TotEng = -3396.6881 KinEng = 623.2583 Temp = 287.7389
	-PotEng = -4019.9465 E_bond = 0.0537 E_angle = 4.5947
	-E_dihed = 0.5501 E_impro = 0.0000 E_vdwl = 807.8005
	-E_coul = 14650.6572 E_long = -19483.6027 Press = 961.8563
	-Volume = 10934.3887
	+ 2 1.09 1.92738e-06
	+ 4 0.944999 0
	+ 5 0.999999 6.84697e-06
	+ 6 109.47 0.000516176
	+---------------- Step 200000 ----- CPU = 663.9262 (sec) ----------------
	+TotEng = -3391.5815 KinEng = 618.4409 Temp = 285.5148
	+PotEng = -4010.0224 E_bond = 0.3707 E_angle = 0.7553
	+E_dihed = 1.4872 E_impro = 0.0000 E_vdwl = 783.7806
	+E_coul = 14725.9165 E_long = -19522.3326 Press = 527.6437
	+Volume = 10851.6136
	SHAKE stats (type/ave/delta) on step 205000
	- 2 1.09001 2.11095e-06
	- 4 0.945005 0
	- 5 1.00001 9.40304e-06
	- 6 109.47 0.000819249
	----------------- Step 205000 ----- CPU = 574.4902 (sec) ----------------
	-TotEng = -3429.2399 KinEng = 645.9323 Temp = 298.2067
	-PotEng = -4075.1722 E_bond = 0.7649 E_angle = 3.8523
	-E_dihed = 0.2487 E_impro = 0.0000 E_vdwl = 776.3870
	-E_coul = 14629.2542 E_long = -19485.6793 Press = 155.8391
	-Volume = 10915.3173
	+ 2 1.08999 4.43438e-06
	+ 4 0.94499 0
	+ 5 0.999992 1.57719e-05
	+ 6 109.47 0.00146344
	+---------------- Step 205000 ----- CPU = 680.2713 (sec) ----------------
	+TotEng = -3412.3284 KinEng = 639.4138 Temp = 295.1974
	+PotEng = -4051.7423 E_bond = 1.5143 E_angle = 5.0137
	+E_dihed = 0.0306 E_impro = 0.0000 E_vdwl = 781.7054
	+E_coul = 14684.1887 E_long = -19524.1950 Press = 333.4357
	+Volume = 10879.0980
	SHAKE stats (type/ave/delta) on step 210000
	- 2 1.09011 1.21926e-06
	- 4 0.945094 0
	- 5 1.0001 6.91569e-06
	- 6 109.47 0.000637158
	----------------- Step 210000 ----- CPU = 588.3481 (sec) ----------------
	-TotEng = -3418.3262 KinEng = 627.9634 Temp = 289.9111
	-PotEng = -4046.2897 E_bond = 0.4809 E_angle = 3.4937
	-E_dihed = 0.1628 E_impro = 0.0000 E_vdwl = 722.2952
	-E_coul = 14711.4143 E_long = -19484.1367 Press = -1075.2027
	-Volume = 10958.9141
	+ 2 1.09004 1.14034e-06
	+ 4 0.945035 0
	+ 5 1.00004 6.43958e-06
	+ 6 109.47 0.000619495
	+---------------- Step 210000 ----- CPU = 696.8678 (sec) ----------------
	+TotEng = -3445.7569 KinEng = 640.6677 Temp = 295.7762
	+PotEng = -4086.4245 E_bond = 1.4060 E_angle = 2.1502
	+E_dihed = 0.1560 E_impro = 0.0000 E_vdwl = 756.8587
	+E_coul = 14679.1195 E_long = -19526.1149 Press = -791.3468
	+Volume = 10952.0287
	SHAKE stats (type/ave/delta) on step 215000
	- 2 1.09005 1.94142e-06
	- 4 0.945046 0
	- 5 1.00005 7.55539e-06
	- 6 109.47 0.000679311
	----------------- Step 215000 ----- CPU = 602.1857 (sec) ----------------
	-TotEng = -3389.0625 KinEng = 659.6865 Temp = 304.5566
	-PotEng = -4048.7491 E_bond = 1.2247 E_angle = 5.1469
	-E_dihed = 1.7053 E_impro = 0.0000 E_vdwl = 727.0144
	-E_coul = 14699.6607 E_long = -19483.5011 Press = -1288.0986
	-Volume = 11118.5680
	+ 2 1.09006 5.4799e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.73391e-06
	+ 6 109.47 0.000367041
	+---------------- Step 215000 ----- CPU = 713.6258 (sec) ----------------
	+TotEng = -3381.1474 KinEng = 648.3681 Temp = 299.3313
	+PotEng = -4029.5154 E_bond = 0.4454 E_angle = 5.1205
	+E_dihed = 1.2318 E_impro = 0.0000 E_vdwl = 775.2026
	+E_coul = 14710.4723 E_long = -19521.9881 Press = 293.3635
	+Volume = 10747.0883
	SHAKE stats (type/ave/delta) on step 220000
	- 2 1.09008 1.54383e-06
	- 4 0.945076 5.55112e-16
	- 5 1.00008 9.97884e-06
	- 6 109.47 0.000621632
	----------------- Step 220000 ----- CPU = 615.8777 (sec) ----------------
	-TotEng = -3393.4477 KinEng = 648.1112 Temp = 299.2127
	-PotEng = -4041.5589 E_bond = 0.3952 E_angle = 7.3460
	-E_dihed = 0.6832 E_impro = 0.0000 E_vdwl = 796.0523
	-E_coul = 14638.8101 E_long = -19484.8457 Press = 764.4643
	-Volume = 10737.6355
	+ 2 1.08993 2.12549e-06
	+ 4 0.944936 0
	+ 5 0.999933 8.52617e-06
	+ 6 109.47 0.000785741
	+---------------- Step 220000 ----- CPU = 730.4069 (sec) ----------------
	+TotEng = -3414.6155 KinEng = 656.0599 Temp = 302.8823
	+PotEng = -4070.6754 E_bond = 0.9604 E_angle = 2.6958
	+E_dihed = 0.1011 E_impro = 0.0000 E_vdwl = 764.3836
	+E_coul = 14686.1659 E_long = -19524.9821 Press = -417.5253
	+Volume = 11057.5792
	SHAKE stats (type/ave/delta) on step 225000
	- 2 1.08999 4.37632e-07
	- 4 0.944992 0
	- 5 0.999992 5.67573e-06
	- 6 109.47 0.000459118
	----------------- Step 225000 ----- CPU = 630.1739 (sec) ----------------
	-TotEng = -3437.4228 KinEng = 641.8660 Temp = 296.3295
	-PotEng = -4079.2888 E_bond = 2.3250 E_angle = 4.1803
	-E_dihed = 1.1385 E_impro = 0.0000 E_vdwl = 787.6036
	-E_coul = 14609.6324 E_long = -19484.1687 Press = -439.4782
	-Volume = 10984.2877
	+ 2 1.08991 8.04685e-07
	+ 4 0.944922 0
	+ 5 0.999918 3.86893e-06
	+ 6 109.47 0.000359961
	+---------------- Step 225000 ----- CPU = 747.2590 (sec) ----------------
	+TotEng = -3364.4019 KinEng = 663.4384 Temp = 306.2888
	+PotEng = -4027.8404 E_bond = 0.2925 E_angle = 4.2869
	+E_dihed = 0.1872 E_impro = 0.0000 E_vdwl = 717.7454
	+E_coul = 14777.0383 E_long = -19527.3907 Press = -685.0149
	+Volume = 10749.0914
	SHAKE stats (type/ave/delta) on step 230000
	- 2 1.08994 2.34914e-06
	- 4 0.944954 1.77636e-15
	- 5 0.999947 8.17202e-06
	- 6 109.47 0.000764173
	----------------- Step 230000 ----- CPU = 644.3317 (sec) ----------------
	-TotEng = -3366.0432 KinEng = 669.6500 Temp = 309.1564
	-PotEng = -4035.6931 E_bond = 0.1248 E_angle = 3.9219
	-E_dihed = 2.1905 E_impro = 0.0000 E_vdwl = 705.0616
	-E_coul = 14735.7181 E_long = -19482.7101 Press = -1232.8274
	-Volume = 10986.2372
	+ 2 1.08992 3.53057e-06
	+ 4 0.944927 0
	+ 5 0.999923 5.36183e-06
	+ 6 109.47 0.000490728
	+---------------- Step 230000 ----- CPU = 764.0707 (sec) ----------------
	+TotEng = -3307.9253 KinEng = 658.6842 Temp = 304.0939
	+PotEng = -3966.6094 E_bond = 2.4813 E_angle = 1.3427
	+E_dihed = 1.0218 E_impro = 0.0000 E_vdwl = 754.6200
	+E_coul = 14799.5218 E_long = -19525.5969 Press = 360.7127
	+Volume = 10986.8590
	SHAKE stats (type/ave/delta) on step 235000
	- 2 1.08989 5.01667e-06
	- 4 0.944905 4.44089e-16
	- 5 0.9999 9.56415e-06
	- 6 109.47 0.000975225
	----------------- Step 235000 ----- CPU = 658.2281 (sec) ----------------
	-TotEng = -3280.8094 KinEng = 676.8802 Temp = 312.4944
	-PotEng = -3957.6896 E_bond = 0.2284 E_angle = 4.0416
	-E_dihed = 0.2734 E_impro = 0.0000 E_vdwl = 724.5406
	-E_coul = 14793.6111 E_long = -19480.3847 Press = -369.9078
	-Volume = 11051.1921
	+ 2 1.0901 5.05331e-06
	+ 4 0.945081 0
	+ 5 1.00009 1.11278e-05
	+ 6 109.47 0.0013406
	+---------------- Step 235000 ----- CPU = 781.1597 (sec) ----------------
	+TotEng = -3424.5721 KinEng = 638.8470 Temp = 294.9357
	+PotEng = -4063.4191 E_bond = 0.0355 E_angle = 4.2678
	+E_dihed = 0.3486 E_impro = 0.0000 E_vdwl = 803.3262
	+E_coul = 14652.5529 E_long = -19523.9501 Press = 228.1055
	+Volume = 11151.6366
	SHAKE stats (type/ave/delta) on step 240000
	- 2 1.08999 1.57145e-06
	- 4 0.944991 0
	- 5 0.999991 8.68982e-06
	- 6 109.47 0.000712658
	----------------- Step 240000 ----- CPU = 671.7172 (sec) ----------------
	-TotEng = -3405.4164 KinEng = 655.8017 Temp = 302.7631
	-PotEng = -4061.2181 E_bond = 0.4313 E_angle = 2.6442
	-E_dihed = 0.3569 E_impro = 0.0000 E_vdwl = 723.1625
	-E_coul = 14697.9538 E_long = -19485.7667 Press = -856.2323
	-Volume = 10864.4276
	+ 2 1.09004 1.48148e-07
	+ 4 0.945036 0
	+ 5 1.00004 4.09243e-06
	+ 6 109.47 0.000364929
	+---------------- Step 240000 ----- CPU = 798.3970 (sec) ----------------
	+TotEng = -3436.0121 KinEng = 658.5543 Temp = 304.0339
	+PotEng = -4094.5664 E_bond = 1.3969 E_angle = 1.6665
	+E_dihed = 0.1834 E_impro = 0.0000 E_vdwl = 798.6813
	+E_coul = 14629.0830 E_long = -19525.5775 Press = 462.3198
	+Volume = 10740.0757
	SHAKE stats (type/ave/delta) on step 245000
	- 2 1.0899 7.08755e-07
	- 4 0.944916 0
	- 5 0.999912 4.62025e-06
	- 6 109.47 0.000504147
	----------------- Step 245000 ----- CPU = 685.3941 (sec) ----------------
	-TotEng = -3346.9327 KinEng = 659.9634 Temp = 304.6844
	-PotEng = -4006.8961 E_bond = 1.5175 E_angle = 1.6048
	-E_dihed = 0.6606 E_impro = 0.0000 E_vdwl = 765.3163
	-E_coul = 14708.2832 E_long = -19484.2784 Press = -3.4025
	-Volume = 11021.3647
	+ 2 1.09007 2.50242e-06
	+ 4 0.945064 0
	+ 5 1.00007 6.38826e-06
	+ 6 109.47 0.000565324
	+---------------- Step 245000 ----- CPU = 815.4703 (sec) ----------------
	+TotEng = -3359.1550 KinEng = 647.1078 Temp = 298.7494
	+PotEng = -4006.2629 E_bond = 2.7635 E_angle = 3.7299
	+E_dihed = 1.0755 E_impro = 0.0000 E_vdwl = 810.5736
	+E_coul = 14699.3866 E_long = -19523.7921 Press = 991.6740
	+Volume = 11074.0642
	SHAKE stats (type/ave/delta) on step 250000
	- 2 1.08993 6.23978e-07
	- 4 0.94494 0
	- 5 0.999937 4.88834e-06
	- 6 109.47 0.000437851
	----------------- Step 250000 ----- CPU = 698.5592 (sec) ----------------
	-TotEng = -3452.3028 KinEng = 634.4117 Temp = 292.8881
	-PotEng = -4086.7145 E_bond = 0.7009 E_angle = 2.1564
	-E_dihed = 2.1773 E_impro = 0.0000 E_vdwl = 777.3463
	-E_coul = 14613.6787 E_long = -19482.7741 Press = 170.8687
	-Volume = 10681.4893
	+ 2 1.08988 5.24732e-07
	+ 4 0.944892 0
	+ 5 0.999887 4.85837e-06
	+ 6 109.47 0.000480311
	+---------------- Step 250000 ----- CPU = 832.4761 (sec) ----------------
	+TotEng = -3436.3868 KinEng = 638.4127 Temp = 294.7352
	+PotEng = -4074.7995 E_bond = 0.5978 E_angle = 3.4949
	+E_dihed = 0.4266 E_impro = 0.0000 E_vdwl = 786.0349
	+E_coul = 14659.6795 E_long = -19525.0332 Press = -176.7309
	+Volume = 10898.9780
	SHAKE stats (type/ave/delta) on step 255000
	- 2 1.08998 2.59754e-06
	- 4 0.944984 0
	- 5 0.999983 1.17442e-05
	- 6 109.47 0.00142721
	----------------- Step 255000 ----- CPU = 710.9777 (sec) ----------------
	-TotEng = -3393.4349 KinEng = 628.3569 Temp = 290.0927
	-PotEng = -4021.7918 E_bond = 1.5053 E_angle = 2.2526
	-E_dihed = 0.3034 E_impro = 0.0000 E_vdwl = 775.0018
	-E_coul = 14682.5583 E_long = -19483.4131 Press = 65.2287
	-Volume = 11008.5082
	+ 2 1.09002 2.42748e-06
	+ 4 0.945016 0
	+ 5 1.00002 1.23731e-05
	+ 6 109.47 0.00104868
	+---------------- Step 255000 ----- CPU = 848.2317 (sec) ----------------
	+TotEng = -3389.6377 KinEng = 638.0668 Temp = 294.5755
	+PotEng = -4027.7045 E_bond = 0.1888 E_angle = 3.6900
	+E_dihed = 0.3333 E_impro = 0.0000 E_vdwl = 780.1556
	+E_coul = 14712.3687 E_long = -19524.4409 Press = 356.4881
	+Volume = 10886.4216
	SHAKE stats (type/ave/delta) on step 260000
	- 2 1.09008 1.8753e-06
	- 4 0.945069 0
	- 5 1.00007 1.21329e-05
	- 6 109.47 0.000996141
	----------------- Step 260000 ----- CPU = 723.7485 (sec) ----------------
	-TotEng = -3391.7519 KinEng = 650.9896 Temp = 300.5415
	-PotEng = -4042.7415 E_bond = 0.4647 E_angle = 2.9910
	-E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.7338
	-E_coul = 14667.6243 E_long = -19484.7394 Press = 299.3031
	-Volume = 10653.6444
	+ 2 1.08993 8.70408e-07
	+ 4 0.944942 0
	+ 5 0.999939 6.09646e-06
	+ 6 109.47 0.000577888
	+---------------- Step 260000 ----- CPU = 864.6608 (sec) ----------------
	+TotEng = -3335.3106 KinEng = 643.4979 Temp = 297.0828
	+PotEng = -3978.8084 E_bond = 0.5529 E_angle = 2.9941
	+E_dihed = 1.0749 E_impro = 0.0000 E_vdwl = 743.9535
	+E_coul = 14796.8598 E_long = -19524.2436 Press = -145.7478
	+Volume = 11126.1377
	SHAKE stats (type/ave/delta) on step 265000
	- 2 1.09007 7.80295e-07
	- 4 0.945058 0
	- 5 1.00006 3.69589e-06
	- 6 109.47 0.000464785
	----------------- Step 265000 ----- CPU = 736.5585 (sec) ----------------
	-TotEng = -3346.9773 KinEng = 646.1896 Temp = 298.3255
	-PotEng = -3993.1670 E_bond = 0.8056 E_angle = 3.3269
	-E_dihed = 0.8810 E_impro = 0.0000 E_vdwl = 733.2275
	-E_coul = 14751.6682 E_long = -19483.0761 Press = -304.1284
	-Volume = 10886.1036
	+ 2 1.08996 4.23123e-06
	+ 4 0.944962 0
	+ 5 0.999961 7.18721e-06
	+ 6 109.47 0.000602108
	+---------------- Step 265000 ----- CPU = 880.4656 (sec) ----------------
	+TotEng = -3360.1289 KinEng = 665.0772 Temp = 307.0454
	+PotEng = -4025.2061 E_bond = 0.0256 E_angle = 6.9487
	+E_dihed = 1.2772 E_impro = 0.0000 E_vdwl = 756.0303
	+E_coul = 14735.7374 E_long = -19525.2253 Press = 207.1733
	+Volume = 10698.3774
	SHAKE stats (type/ave/delta) on step 270000
	- 2 1.09005 8.56331e-07
	- 4 0.945043 1.44329e-15
	- 5 1.00005 3.98488e-06
	- 6 109.47 0.000384848
	----------------- Step 270000 ----- CPU = 749.3172 (sec) ----------------
	-TotEng = -3411.6809 KinEng = 622.9981 Temp = 287.6187
	-PotEng = -4034.6790 E_bond = 0.7628 E_angle = 3.0853
	-E_dihed = 0.2003 E_impro = 0.0000 E_vdwl = 729.7636
	-E_coul = 14716.8078 E_long = -19485.2987 Press = -1092.5014
	-Volume = 10959.9064
	+ 2 1.08996 9.33775e-07
	+ 4 0.944964 0
	+ 5 0.999963 5.86792e-06
	+ 6 109.47 0.000542276
	+---------------- Step 270000 ----- CPU = 896.1987 (sec) ----------------
	+TotEng = -3389.6148 KinEng = 650.0483 Temp = 300.1070
	+PotEng = -4039.6631 E_bond = 1.6729 E_angle = 3.4571
	+E_dihed = 0.3670 E_impro = 0.0000 E_vdwl = 767.2635
	+E_coul = 14716.0307 E_long = -19528.4542 Press = 78.7211
	+Volume = 10831.2530
	SHAKE stats (type/ave/delta) on step 275000
	- 2 1.09002 1.78494e-06
	- 4 0.945014 0
	- 5 1.00002 8.20341e-06
	- 6 109.47 0.000566273
	----------------- Step 275000 ----- CPU = 762.1849 (sec) ----------------
	-TotEng = -3415.8406 KinEng = 628.5472 Temp = 290.1806
	-PotEng = -4044.3878 E_bond = 1.5831 E_angle = 4.4740
	-E_dihed = 0.2077 E_impro = 0.0000 E_vdwl = 758.3872
	-E_coul = 14675.8968 E_long = -19484.9365 Press = -700.4252
	-Volume = 10971.7842
	+ 2 1.08998 1.21502e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.43225e-06
	+ 6 109.47 0.000488216
	+---------------- Step 275000 ----- CPU = 911.9800 (sec) ----------------
	+TotEng = -3394.0824 KinEng = 616.5305 Temp = 284.6328
	+PotEng = -4010.6129 E_bond = 2.0514 E_angle = 5.0389
	+E_dihed = 1.0448 E_impro = 0.0000 E_vdwl = 821.2440
	+E_coul = 14684.5381 E_long = -19524.5301 Press = 1093.5920
	+Volume = 10821.5582
	SHAKE stats (type/ave/delta) on step 280000
	- 2 1.09004 1.05746e-06
	- 4 0.94504 0
	- 5 1.00004 6.80009e-06
	- 6 109.47 0.000459454
	----------------- Step 280000 ----- CPU = 776.1091 (sec) ----------------
	-TotEng = -3360.6122 KinEng = 625.6150 Temp = 288.8269
	-PotEng = -3986.2272 E_bond = 1.0717 E_angle = 4.2595
	-E_dihed = 0.3095 E_impro = 0.0000 E_vdwl = 770.6839
	-E_coul = 14720.2120 E_long = -19482.7638 Press = 122.4206
	-Volume = 11045.1445
	+ 2 1.09007 3.5088e-06
	+ 4 0.945062 0
	+ 5 1.00007 1.01647e-05
	+ 6 109.47 0.0010647
	+---------------- Step 280000 ----- CPU = 929.1295 (sec) ----------------
	+TotEng = -3375.2678 KinEng = 653.1684 Temp = 301.5474
	+PotEng = -4028.4362 E_bond = 2.7524 E_angle = 2.6301
	+E_dihed = 0.1490 E_impro = 0.0000 E_vdwl = 775.7157
	+E_coul = 14713.3870 E_long = -19523.0705 Press = 342.7850
	+Volume = 10929.6561
	SHAKE stats (type/ave/delta) on step 285000
	- 2 1.08997 2.30042e-06
	- 4 0.94497 0
	- 5 0.999969 4.51092e-06
	- 6 109.47 0.000492748
	----------------- Step 285000 ----- CPU = 790.0627 (sec) ----------------
	-TotEng = -3372.4895 KinEng = 665.2040 Temp = 307.1039
	-PotEng = -4037.6935 E_bond = 0.9684 E_angle = 4.0160
	-E_dihed = 1.5354 E_impro = 0.0000 E_vdwl = 727.9488
	-E_coul = 14711.5809 E_long = -19483.7431 Press = -1243.2637
	-Volume = 11235.1470
	+ 2 1.09001 3.75429e-07
	+ 4 0.945011 0
	+ 5 1.00001 4.50484e-06
	+ 6 109.47 0.000396044
	+---------------- Step 285000 ----- CPU = 946.2771 (sec) ----------------
	+TotEng = -3408.8098 KinEng = 661.1397 Temp = 305.2275
	+PotEng = -4069.9495 E_bond = 0.9963 E_angle = 4.2031
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 799.4136
	+E_coul = 14649.1413 E_long = -19523.9671 Press = 655.1483
	+Volume = 10766.6125
	SHAKE stats (type/ave/delta) on step 290000
	- 2 1.09006 2.32466e-06
	- 4 0.94505 0
	- 5 1.00005 1.198e-05
	- 6 109.47 0.00090934
	----------------- Step 290000 ----- CPU = 804.0584 (sec) ----------------
	-TotEng = -3355.5790 KinEng = 644.1081 Temp = 297.3646
	-PotEng = -3999.6871 E_bond = 1.8360 E_angle = 7.3357
	-E_dihed = 1.2404 E_impro = 0.0000 E_vdwl = 748.7079
	-E_coul = 14725.6222 E_long = -19484.4293 Press = -114.9430
	-Volume = 11013.9543
	+ 2 1.08998 6.60152e-07
	+ 4 0.944986 0
	+ 5 0.999986 6.494e-06
	+ 6 109.47 0.000476754
	+---------------- Step 290000 ----- CPU = 963.6583 (sec) ----------------
	+TotEng = -3410.9642 KinEng = 651.2527 Temp = 300.6630
	+PotEng = -4062.2170 E_bond = 0.8963 E_angle = 2.8522
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 854.7344
	+E_coul = 14604.3700 E_long = -19525.2185 Press = 1500.3793
	+Volume = 10844.0352
	SHAKE stats (type/ave/delta) on step 295000
	- 2 1.09003 5.8942e-07
	- 4 0.945025 5.55112e-16
	- 5 1.00003 5.11089e-06
	- 6 109.47 0.000361538
	----------------- Step 295000 ----- CPU = 818.0765 (sec) ----------------
	-TotEng = -3339.5479 KinEng = 653.4315 Temp = 301.6689
	-PotEng = -3992.9794 E_bond = 0.1497 E_angle = 3.2601
	-E_dihed = 0.4316 E_impro = 0.0000 E_vdwl = 775.9170
	-E_coul = 14710.0372 E_long = -19482.7749 Press = 412.7575
	-Volume = 11007.1610
	+ 2 1.09012 1.54783e-06
	+ 4 0.945103 0
	+ 5 1.00011 7.97141e-06
	+ 6 109.47 0.000742281
	+---------------- Step 295000 ----- CPU = 980.5770 (sec) ----------------
	+TotEng = -3420.8532 KinEng = 628.5194 Temp = 290.1678
	+PotEng = -4049.3726 E_bond = 1.6446 E_angle = 6.2436
	+E_dihed = 1.1014 E_impro = 0.0000 E_vdwl = 750.8954
	+E_coul = 14715.8641 E_long = -19525.1217 Press = -715.5355
	+Volume = 10959.0091
	SHAKE stats (type/ave/delta) on step 300000
	- 2 1.08989 1.02969e-06
	- 4 0.944908 0
	- 5 0.999904 9.99104e-06
	- 6 109.47 0.000856099
	----------------- Step 300000 ----- CPU = 832.1813 (sec) ----------------
	-TotEng = -3393.8324 KinEng = 657.5807 Temp = 303.5844
	-PotEng = -4051.4130 E_bond = 0.0463 E_angle = 3.7668
	-E_dihed = 1.3777 E_impro = 0.0000 E_vdwl = 773.5077
	-E_coul = 14654.3117 E_long = -19484.4232 Press = -263.7157
	-Volume = 11110.9802
	+ 2 1.09014 8.28925e-07
	+ 4 0.945117 0
	+ 5 1.00013 6.23536e-06
	+ 6 109.47 0.000594452
	+---------------- Step 300000 ----- CPU = 997.9290 (sec) ----------------
	+TotEng = -3458.5060 KinEng = 647.3965 Temp = 298.8827
	+PotEng = -4105.9025 E_bond = 0.1001 E_angle = 3.1087
	+E_dihed = 0.1089 E_impro = 0.0000 E_vdwl = 798.7935
	+E_coul = 14616.1185 E_long = -19524.1321 Press = 258.9949
	+Volume = 10681.2971
	SHAKE stats (type/ave/delta) on step 305000
	- 2 1.09006 1.57299e-06
	- 4 0.94505 0
	- 5 1.00005 1.2963e-05
	- 6 109.47 0.000890032
	----------------- Step 305000 ----- CPU = 846.7298 (sec) ----------------
	-TotEng = -3347.6689 KinEng = 638.8984 Temp = 294.9594
	-PotEng = -3986.5673 E_bond = 0.7328 E_angle = 5.1867
	-E_dihed = 1.0939 E_impro = 0.0000 E_vdwl = 782.0337
	-E_coul = 14707.3950 E_long = -19483.0093 Press = 669.2497
	-Volume = 10956.4941
	+ 2 1.09002 1.4037e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.31735e-06
	+ 6 109.47 0.000874676
	+---------------- Step 305000 ----- CPU = 1014.9763 (sec) ----------------
	+TotEng = -3315.8742 KinEng = 668.6112 Temp = 308.6769
	+PotEng = -3984.4854 E_bond = 1.0857 E_angle = 2.0002
	+E_dihed = 0.8378 E_impro = 0.0000 E_vdwl = 742.0435
	+E_coul = 14789.9785 E_long = -19520.4311 Press = 201.0702
	+Volume = 10840.8021
	SHAKE stats (type/ave/delta) on step 310000
	- 2 1.08993 2.61655e-07
	- 4 0.944942 1.22125e-15
	- 5 0.999939 4.63114e-06
	- 6 109.47 0.000366812
	----------------- Step 310000 ----- CPU = 861.4630 (sec) ----------------
	-TotEng = -3411.9292 KinEng = 640.3854 Temp = 295.6459
	-PotEng = -4052.3146 E_bond = 1.3503 E_angle = 4.2004
	-E_dihed = 0.1480 E_impro = 0.0000 E_vdwl = 736.8087
	-E_coul = 14688.4725 E_long = -19483.2946 Press = -1225.9823
	-Volume = 11093.8031
	+ 2 1.08989 1.97669e-06
	+ 4 0.944905 0
	+ 5 0.9999 8.37803e-06
	+ 6 109.47 0.000627545
	+---------------- Step 310000 ----- CPU = 1031.9256 (sec) ----------------
	+TotEng = -3372.3630 KinEng = 638.1082 Temp = 294.5946
	+PotEng = -4010.4712 E_bond = 0.0826 E_angle = 3.0292
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 762.8949
	+E_coul = 14747.2604 E_long = -19524.9346 Press = 212.2050
	+Volume = 10853.4020
	SHAKE stats (type/ave/delta) on step 315000
	- 2 1.09002 8.2266e-06
	- 4 0.945023 0
	- 5 1.00002 1.61527e-05
	- 6 109.47 0.00129445
	----------------- Step 315000 ----- CPU = 875.5397 (sec) ----------------
	-TotEng = -3426.3316 KinEng = 624.3062 Temp = 288.2226
	-PotEng = -4050.6378 E_bond = 0.4729 E_angle = 4.4739
	-E_dihed = 0.2610 E_impro = 0.0000 E_vdwl = 770.8066
	-E_coul = 14657.3381 E_long = -19483.9902 Press = -416.5522
	-Volume = 10995.4762
	+ 2 1.08996 7.65503e-07
	+ 4 0.944964 0
	+ 5 0.999963 3.64463e-06
	+ 6 109.47 0.000396119
	+---------------- Step 315000 ----- CPU = 1049.1560 (sec) ----------------
	+TotEng = -3385.7391 KinEng = 661.5980 Temp = 305.4391
	+PotEng = -4047.3371 E_bond = 0.2537 E_angle = 3.4515
	+E_dihed = 0.9821 E_impro = 0.0000 E_vdwl = 753.9224
	+E_coul = 14720.0717 E_long = -19526.0184 Press = -440.2506
	+Volume = 10895.6213
	SHAKE stats (type/ave/delta) on step 320000
	- 2 1.09009 7.09265e-07
	- 4 0.945079 0
	- 5 1.00008 5.30391e-06
	- 6 109.47 0.000426605
	----------------- Step 320000 ----- CPU = 890.0850 (sec) ----------------
	-TotEng = -3399.7716 KinEng = 617.3023 Temp = 284.9892
	-PotEng = -4017.0739 E_bond = 0.0435 E_angle = 7.3572
	-E_dihed = 0.5813 E_impro = 0.0000 E_vdwl = 787.7470
	-E_coul = 14672.1398 E_long = -19484.9428 Press = 354.4066
	-Volume = 10981.6264
	+ 2 1.09008 7.50694e-07
	+ 4 0.94507 0
	+ 5 1.00008 6.73489e-06
	+ 6 109.47 0.000525186
	+---------------- Step 320000 ----- CPU = 1066.2678 (sec) ----------------
	+TotEng = -3401.0514 KinEng = 660.4270 Temp = 304.8985
	+PotEng = -4061.4784 E_bond = 0.8991 E_angle = 3.7158
	+E_dihed = 0.2499 E_impro = 0.0000 E_vdwl = 818.4545
	+E_coul = 14640.7445 E_long = -19525.5421 Press = 663.0706
	+Volume = 11007.5899
	SHAKE stats (type/ave/delta) on step 325000
	- 2 1.09001 6.10253e-06
	- 4 0.945009 0
	- 5 1.00001 9.58967e-06
	- 6 109.47 0.000878822
	----------------- Step 325000 ----- CPU = 905.3629 (sec) ----------------
	-TotEng = -3330.9083 KinEng = 653.5803 Temp = 301.7376
	-PotEng = -3984.4885 E_bond = 0.2466 E_angle = 1.6105
	-E_dihed = 2.7416 E_impro = 0.0000 E_vdwl = 759.0780
	-E_coul = 14733.7704 E_long = -19481.9357 Press = 522.9974
	-Volume = 10778.5637
	+ 2 1.09008 5.53606e-07
	+ 4 0.945072 0
	+ 5 1.00008 5.40471e-06
	+ 6 109.47 0.000468089
	+---------------- Step 325000 ----- CPU = 1083.5127 (sec) ----------------
	+TotEng = -3374.9945 KinEng = 614.0168 Temp = 283.4723
	+PotEng = -3989.0112 E_bond = 0.0395 E_angle = 7.4693
	+E_dihed = 0.5965 E_impro = 0.0000 E_vdwl = 781.6853
	+E_coul = 14746.9011 E_long = -19525.7029 Press = 165.3373
	+Volume = 11108.8193
	SHAKE stats (type/ave/delta) on step 330000
	- 2 1.08992 1.60433e-07
	- 4 0.944927 0
	- 5 0.999923 3.9233e-06
	- 6 109.47 0.000376596
	----------------- Step 330000 ----- CPU = 920.2999 (sec) ----------------
	-TotEng = -3378.0449 KinEng = 620.6453 Temp = 286.5325
	-PotEng = -3998.6902 E_bond = 0.1121 E_angle = 5.3108
	-E_dihed = 0.7288 E_impro = 0.0000 E_vdwl = 713.6951
	-E_coul = 14765.3425 E_long = -19483.8796 Press = -1110.7418
	-Volume = 11161.0140
	+ 2 1.09003 1.91812e-07
	+ 4 0.945029 0
	+ 5 1.00003 4.84014e-06
	+ 6 109.47 0.000340902
	+---------------- Step 330000 ----- CPU = 1100.4132 (sec) ----------------
	+TotEng = -3394.2631 KinEng = 660.7362 Temp = 305.0412
	+PotEng = -4054.9992 E_bond = 0.1397 E_angle = 5.6122
	+E_dihed = 1.3431 E_impro = 0.0000 E_vdwl = 759.8662
	+E_coul = 14704.7107 E_long = -19526.6711 Press = 101.3962
	+Volume = 10695.6199
	SHAKE stats (type/ave/delta) on step 335000
	- 2 1.0901 6.01248e-07
	- 4 0.945088 0
	- 5 1.00009 3.52047e-06
	- 6 109.47 0.000388064
	----------------- Step 335000 ----- CPU = 934.4010 (sec) ----------------
	-TotEng = -3354.2653 KinEng = 686.8355 Temp = 317.0905
	-PotEng = -4041.1008 E_bond = 0.0260 E_angle = 4.6365
	-E_dihed = 1.2456 E_impro = 0.0000 E_vdwl = 802.3989
	-E_coul = 14636.1789 E_long = -19485.5868 Press = 838.3010
	-Volume = 10864.2353
	+ 2 1.0899 1.52466e-06
	+ 4 0.944909 0
	+ 5 0.999905 4.3372e-06
	+ 6 109.47 0.000531076
	+---------------- Step 335000 ----- CPU = 1117.6929 (sec) ----------------
	+TotEng = -3350.3404 KinEng = 657.0600 Temp = 303.3440
	+PotEng = -4007.4004 E_bond = 0.2534 E_angle = 1.1779
	+E_dihed = 3.7944 E_impro = 0.0000 E_vdwl = 797.0058
	+E_coul = 14715.0371 E_long = -19524.6690 Press = 566.8058
	+Volume = 11139.1792
	SHAKE stats (type/ave/delta) on step 340000
	- 2 1.08992 1.4442e-06
	- 4 0.944932 0
	- 5 0.999929 6.54998e-06
	- 6 109.47 0.000544546
	----------------- Step 340000 ----- CPU = 948.8049 (sec) ----------------
	-TotEng = -3342.7499 KinEng = 638.4648 Temp = 294.7592
	-PotEng = -3981.2147 E_bond = 0.9068 E_angle = 4.5789
	-E_dihed = 1.0125 E_impro = 0.0000 E_vdwl = 780.0845
	-E_coul = 14718.7298 E_long = -19486.5272 Press = 967.1431
	-Volume = 10763.9233
	+ 2 1.08998 2.3296e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.5766e-06
	+ 6 109.47 0.000672176
	+---------------- Step 340000 ----- CPU = 1134.6456 (sec) ----------------
	+TotEng = -3396.1034 KinEng = 656.5946 Temp = 303.1292
	+PotEng = -4052.6980 E_bond = 2.2197 E_angle = 2.7377
	+E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 789.9139
	+E_coul = 14675.4450 E_long = -19523.5555 Press = 575.4243
	+Volume = 10905.0795
	SHAKE stats (type/ave/delta) on step 345000
	- 2 1.08999 1.40954e-06
	- 4 0.944988 0
	- 5 0.999988 7.09035e-06
	- 6 109.47 0.000617899
	----------------- Step 345000 ----- CPU = 962.6112 (sec) ----------------
	-TotEng = -3410.7172 KinEng = 635.9333 Temp = 293.5905
	-PotEng = -4046.6504 E_bond = 0.2737 E_angle = 4.4732
	-E_dihed = 0.1509 E_impro = 0.0000 E_vdwl = 809.0549
	-E_coul = 14624.4007 E_long = -19485.0039 Press = 569.0128
	-Volume = 11130.4720
	+ 2 1.09001 3.91209e-07
	+ 4 0.945005 0
	+ 5 1.00001 5.23309e-06
	+ 6 109.47 0.000541478
	+---------------- Step 345000 ----- CPU = 1151.5297 (sec) ----------------
	+TotEng = -3389.2901 KinEng = 653.8130 Temp = 301.8450
	+PotEng = -4043.1032 E_bond = 1.3153 E_angle = 2.8867
	+E_dihed = 0.1857 E_impro = 0.0000 E_vdwl = 830.5153
	+E_coul = 14647.5254 E_long = -19525.5315 Press = 1340.6856
	+Volume = 10859.8099
	SHAKE stats (type/ave/delta) on step 350000
	- 2 1.0901 3.49958e-07
	- 4 0.945086 0
	- 5 1.00009 7.86028e-06
	- 6 109.47 0.000657628
	----------------- Step 350000 ----- CPU = 976.3277 (sec) ----------------
	-TotEng = -3371.8608 KinEng = 624.4198 Temp = 288.2751
	-PotEng = -3996.2806 E_bond = 1.7392 E_angle = 4.2036
	-E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 735.6753
	-E_coul = 14746.5263 E_long = -19485.0852 Press = -948.1135
	-Volume = 11110.3400
	+ 2 1.08999 4.12366e-06
	+ 4 0.944987 0
	+ 5 0.999987 1.33567e-05
	+ 6 109.47 0.00180333
	+---------------- Step 350000 ----- CPU = 1168.7460 (sec) ----------------
	+TotEng = -3358.0203 KinEng = 638.0409 Temp = 294.5635
	+PotEng = -3996.0612 E_bond = 0.2005 E_angle = 3.7662
	+E_dihed = 1.6394 E_impro = 0.0000 E_vdwl = 794.1154
	+E_coul = 14728.4209 E_long = -19524.2035 Press = 862.3975
	+Volume = 10861.4145
	SHAKE stats (type/ave/delta) on step 355000
	- 2 1.09003 4.0669e-07
	- 4 0.945029 0
	- 5 1.00003 3.89151e-06
	- 6 109.47 0.000396413
	----------------- Step 355000 ----- CPU = 990.3905 (sec) ----------------
	-TotEng = -3387.6820 KinEng = 639.8990 Temp = 295.4214
	-PotEng = -4027.5810 E_bond = 0.1056 E_angle = 4.5392
	-E_dihed = 0.2338 E_impro = 0.0000 E_vdwl = 792.1603
	-E_coul = 14660.4581 E_long = -19485.0780 Press = 645.2974
	-Volume = 10922.9742
	+ 2 1.08985 4.97865e-06
	+ 4 0.944873 0
	+ 5 0.999867 8.55247e-06
	+ 6 109.47 0.000812995
	+---------------- Step 355000 ----- CPU = 1186.1076 (sec) ----------------
	+TotEng = -3400.7895 KinEng = 645.2788 Temp = 297.9051
	+PotEng = -4046.0683 E_bond = 1.7732 E_angle = 2.8910
	+E_dihed = 0.3361 E_impro = 0.0000 E_vdwl = 815.8316
	+E_coul = 14655.4790 E_long = -19522.3793 Press = 508.0470
	+Volume = 11002.0132
	SHAKE stats (type/ave/delta) on step 360000
	- 2 1.08994 1.67725e-06
	- 4 0.944947 0
	- 5 0.999947 9.50518e-06
	- 6 109.47 0.000797186
	----------------- Step 360000 ----- CPU = 1004.1366 (sec) ----------------
	-TotEng = -3428.9786 KinEng = 638.1753 Temp = 294.6256
	-PotEng = -4067.1539 E_bond = 0.3449 E_angle = 2.8871
	-E_dihed = 0.3859 E_impro = 0.0000 E_vdwl = 776.5309
	-E_coul = 14637.5355 E_long = -19484.8383 Press = -333.7353
	-Volume = 11022.5050
	+ 2 1.09003 1.2677e-06
	+ 4 0.945027 0
	+ 5 1.00003 3.54576e-06
	+ 6 109.47 0.000381191
	+---------------- Step 360000 ----- CPU = 1203.1141 (sec) ----------------
	+TotEng = -3364.7046 KinEng = 644.4080 Temp = 297.5030
	+PotEng = -4009.1126 E_bond = 0.1562 E_angle = 5.6545
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 751.0579
	+E_coul = 14758.1044 E_long = -19524.4777 Press = -66.1039
	+Volume = 10890.6232
	SHAKE stats (type/ave/delta) on step 365000
	- 2 1.08995 1.51527e-06
	- 4 0.944957 0
	- 5 0.999958 1.15797e-05
	- 6 109.47 0.00103454
	----------------- Step 365000 ----- CPU = 1019.0585 (sec) ----------------
	-TotEng = -3391.5791 KinEng = 647.9741 Temp = 299.1494
	-PotEng = -4039.5532 E_bond = 1.0652 E_angle = 3.1976
	-E_dihed = 1.0929 E_impro = 0.0000 E_vdwl = 763.4951
	-E_coul = 14676.3871 E_long = -19484.7912 Press = -699.4853
	-Volume = 11152.4190
	+ 2 1.09011 1.53932e-06
	+ 4 0.945093 0
	+ 5 1.0001 6.53976e-06
	+ 6 109.47 0.000620583
	+---------------- Step 365000 ----- CPU = 1220.0385 (sec) ----------------
	+TotEng = -3374.1005 KinEng = 665.6413 Temp = 307.3058
	+PotEng = -4039.7418 E_bond = 2.4683 E_angle = 5.9103
	+E_dihed = 0.2360 E_impro = 0.0000 E_vdwl = 840.2634
	+E_coul = 14633.9733 E_long = -19522.5930 Press = 1058.5462
	+Volume = 11054.9992
	SHAKE stats (type/ave/delta) on step 370000
	- 2 1.08982 1.24825e-06
	- 4 0.94484 0
	- 5 0.999832 1.3998e-05
	- 6 109.47 0.00121199
	----------------- Step 370000 ----- CPU = 1033.9364 (sec) ----------------
	-TotEng = -3341.7091 KinEng = 666.8640 Temp = 307.8703
	-PotEng = -4008.5731 E_bond = 0.4468 E_angle = 5.1494
	-E_dihed = 1.0767 E_impro = 0.0000 E_vdwl = 805.7303
	-E_coul = 14661.7073 E_long = -19482.6836 Press = 868.2902
	-Volume = 10844.1264
	+ 2 1.09001 7.85954e-07
	+ 4 0.945007 0
	+ 5 1.00001 5.65626e-06
	+ 6 109.47 0.000720764
	+---------------- Step 370000 ----- CPU = 1237.2228 (sec) ----------------
	+TotEng = -3457.9433 KinEng = 614.3117 Temp = 283.6085
	+PotEng = -4072.2550 E_bond = 0.6714 E_angle = 3.7390
	+E_dihed = 0.7909 E_impro = 0.0000 E_vdwl = 776.7063
	+E_coul = 14664.8205 E_long = -19518.9831 Press = -569.0736
	+Volume = 10973.8529
	SHAKE stats (type/ave/delta) on step 375000
	- 2 1.09001 2.50088e-06
	- 4 0.945006 0
	- 5 1.00001 8.53152e-06
	- 6 109.47 0.00058934
	----------------- Step 375000 ----- CPU = 1048.0371 (sec) ----------------
	-TotEng = -3436.6981 KinEng = 611.1511 Temp = 282.1494
	-PotEng = -4047.8492 E_bond = 0.4533 E_angle = 6.2349
	-E_dihed = 0.0840 E_impro = 0.0000 E_vdwl = 749.1197
	-E_coul = 14681.8067 E_long = -19485.5477 Press = -672.9533
	-Volume = 11075.6500
	+ 2 1.08995 6.35202e-07
	+ 4 0.944956 0
	+ 5 0.999955 4.83314e-06
	+ 6 109.47 0.000489793
	+---------------- Step 375000 ----- CPU = 1254.3207 (sec) ----------------
	+TotEng = -3400.9387 KinEng = 666.8594 Temp = 307.8681
	+PotEng = -4067.7981 E_bond = 0.4734 E_angle = 3.8153
	+E_dihed = 3.1182 E_impro = 0.0000 E_vdwl = 847.7864
	+E_coul = 14603.8701 E_long = -19526.8614 Press = 1021.3188
	+Volume = 11120.4803
	SHAKE stats (type/ave/delta) on step 380000
	- 2 1.09011 3.42561e-06
	- 4 0.945099 0
	- 5 1.0001 1.21367e-05
	- 6 109.47 0.000709966
	----------------- Step 380000 ----- CPU = 1060.7179 (sec) ----------------
	-TotEng = -3405.8846 KinEng = 643.7386 Temp = 297.1940
	-PotEng = -4049.6232 E_bond = 0.1151 E_angle = 3.6848
	-E_dihed = 0.0481 E_impro = 0.0000 E_vdwl = 817.5715
	-E_coul = 14613.3499 E_long = -19484.3927 Press = 735.9106
	-Volume = 10981.4969
	+ 2 1.08992 1.19737e-06
	+ 4 0.944931 0
	+ 5 0.999928 4.35719e-06
	+ 6 109.47 0.000543346
	+---------------- Step 380000 ----- CPU = 1270.2068 (sec) ----------------
	+TotEng = -3396.1025 KinEng = 654.0505 Temp = 301.9547
	+PotEng = -4050.1530 E_bond = 0.4436 E_angle = 4.1508
	+E_dihed = 0.9697 E_impro = 0.0000 E_vdwl = 813.5728
	+E_coul = 14653.3188 E_long = -19522.6087 Press = 782.4612
	+Volume = 10867.8760
	SHAKE stats (type/ave/delta) on step 385000
	- 2 1.09005 5.60398e-07
	- 4 0.945042 0
	- 5 1.00005 7.17991e-06
	- 6 109.47 0.000704571
	----------------- Step 385000 ----- CPU = 1074.3548 (sec) ----------------
	-TotEng = -3368.7327 KinEng = 625.1079 Temp = 288.5928
	-PotEng = -3993.8406 E_bond = 1.1073 E_angle = 5.0219
	-E_dihed = 0.4874 E_impro = 0.0000 E_vdwl = 808.4052
	-E_coul = 14674.6326 E_long = -19483.4949 Press = 926.3192
	-Volume = 10912.8330
	+ 2 1.08998 3.76999e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.78201e-06
	+ 6 109.47 0.00042623
	+---------------- Step 385000 ----- CPU = 1286.2846 (sec) ----------------
	+TotEng = -3385.3844 KinEng = 658.0257 Temp = 303.7899
	+PotEng = -4043.4101 E_bond = 0.4190 E_angle = 3.2068
	+E_dihed = 0.6781 E_impro = 0.0000 E_vdwl = 741.1491
	+E_coul = 14735.7197 E_long = -19524.5827 Press = -674.6062
	+Volume = 11007.1962
	SHAKE stats (type/ave/delta) on step 390000
	- 2 1.08995 1.22248e-06
	- 4 0.944961 0
	- 5 0.999959 5.62852e-06
	- 6 109.47 0.000493522
	----------------- Step 390000 ----- CPU = 1088.2401 (sec) ----------------
	-TotEng = -3387.8820 KinEng = 650.7206 Temp = 300.4174
	-PotEng = -4038.6026 E_bond = 0.5182 E_angle = 5.2240
	-E_dihed = 1.0865 E_impro = 0.0000 E_vdwl = 772.1781
	-E_coul = 14667.9993 E_long = -19485.6087 Press = 89.0147
	-Volume = 10929.2619
	+ 2 1.08997 3.1716e-07
	+ 4 0.944972 0
	+ 5 0.999971 3.89273e-06
	+ 6 109.47 0.000455018
	+---------------- Step 390000 ----- CPU = 1301.6383 (sec) ----------------
	+TotEng = -3337.9827 KinEng = 669.7354 Temp = 309.1959
	+PotEng = -4007.7181 E_bond = 4.5357 E_angle = 2.5775
	+E_dihed = 0.2029 E_impro = 0.0000 E_vdwl = 707.8490
	+E_coul = 14799.8807 E_long = -19522.7640 Press = -1691.5155
	+Volume = 11368.8605
	SHAKE stats (type/ave/delta) on step 395000
	- 2 1.09009 5.87708e-07
	- 4 0.945077 0
	- 5 1.00008 4.59377e-06
	- 6 109.47 0.000420898
	----------------- Step 395000 ----- CPU = 1102.2367 (sec) ----------------
	-TotEng = -3390.0308 KinEng = 632.6180 Temp = 292.0599
	-PotEng = -4022.6488 E_bond = 0.1495 E_angle = 5.4100
	-E_dihed = 2.5976 E_impro = 0.0000 E_vdwl = 749.6982
	-E_coul = 14703.4339 E_long = -19483.9380 Press = -480.3803
	-Volume = 11010.3591
	+ 2 1.08989 5.77479e-07
	+ 4 0.944907 0
	+ 5 0.9999 5.45326e-06
	+ 6 109.47 0.000480698
	+---------------- Step 395000 ----- CPU = 1316.8964 (sec) ----------------
	+TotEng = -3381.0268 KinEng = 644.5147 Temp = 297.5523
	+PotEng = -4025.5415 E_bond = 1.0958 E_angle = 2.1326
	+E_dihed = 1.2384 E_impro = 0.0000 E_vdwl = 753.4816
	+E_coul = 14740.7629 E_long = -19524.2528 Press = 170.9164
	+Volume = 10751.2667
	SHAKE stats (type/ave/delta) on step 400000
	- 2 1.08992 1.02199e-07
	- 4 0.944929 0
	- 5 0.999926 3.77374e-06
	- 6 109.47 0.000353972
	----------------- Step 400000 ----- CPU = 1115.3365 (sec) ----------------
	-TotEng = -3423.1924 KinEng = 652.2231 Temp = 301.1110
	-PotEng = -4075.4155 E_bond = 1.7672 E_angle = 4.2334
	-E_dihed = 0.9897 E_impro = 0.0000 E_vdwl = 808.9440
	-E_coul = 14594.5986 E_long = -19485.9485 Press = 263.1295
	-Volume = 10871.5748
	+ 2 1.08991 1.80739e-06
	+ 4 0.944919 0
	+ 5 0.999915 7.62658e-06
	+ 6 109.47 0.0006159
	+---------------- Step 400000 ----- CPU = 1332.3294 (sec) ----------------
	+TotEng = -3341.4244 KinEng = 659.8895 Temp = 304.6503
	+PotEng = -4001.3139 E_bond = 0.6876 E_angle = 5.2884
	+E_dihed = 0.0939 E_impro = 0.0000 E_vdwl = 714.5154
	+E_coul = 14799.4326 E_long = -19521.3318 Press = -1046.0972
	+Volume = 11015.2172
	SHAKE stats (type/ave/delta) on step 405000
	- 2 1.08992 1.13826e-06
	- 4 0.944927 0
	- 5 0.999926 8.69662e-06
	- 6 109.47 0.0007663
	----------------- Step 405000 ----- CPU = 1129.3750 (sec) ----------------
	-TotEng = -3422.0404 KinEng = 652.0387 Temp = 301.0259
	-PotEng = -4074.0791 E_bond = 0.4727 E_angle = 6.3218
	-E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 750.0670
	-E_coul = 14652.9719 E_long = -19484.8172 Press = -913.0808
	-Volume = 11023.7236
	+ 2 1.09006 1.60026e-06
	+ 4 0.945052 0
	+ 5 1.00006 4.76107e-06
	+ 6 109.47 0.000425771
	+---------------- Step 405000 ----- CPU = 1349.4700 (sec) ----------------
	+TotEng = -3287.0280 KinEng = 653.4161 Temp = 301.6618
	+PotEng = -3940.4442 E_bond = 0.5876 E_angle = 3.7802
	+E_dihed = 0.0252 E_impro = 0.0000 E_vdwl = 730.2816
	+E_coul = 14845.9596 E_long = -19521.0785 Press = -233.2719
	+Volume = 11041.7228
	SHAKE stats (type/ave/delta) on step 410000
	- 2 1.08986 5.53442e-07
	- 4 0.944875 1.66533e-15
	- 5 0.999869 4.99514e-06
	- 6 109.47 0.000407644
	----------------- Step 410000 ----- CPU = 1143.5120 (sec) ----------------
	-TotEng = -3350.0663 KinEng = 678.2478 Temp = 313.1258
	-PotEng = -4028.3141 E_bond = 0.0914 E_angle = 3.6756
	-E_dihed = 0.2086 E_impro = 0.0000 E_vdwl = 806.6121
	-E_coul = 14642.6086 E_long = -19481.5103 Press = 715.3788
	-Volume = 11034.3974
	+ 2 1.08992 2.24393e-06
	+ 4 0.944929 0
	+ 5 0.999925 7.79285e-06
	+ 6 109.47 0.000542957
	+---------------- Step 410000 ----- CPU = 1366.2587 (sec) ----------------
	+TotEng = -3343.8564 KinEng = 680.5934 Temp = 314.2087
	+PotEng = -4024.4497 E_bond = 0.1067 E_angle = 2.0996
	+E_dihed = 0.1673 E_impro = 0.0000 E_vdwl = 826.7883
	+E_coul = 14667.2260 E_long = -19520.8377 Press = 1385.0894
	+Volume = 10817.6505
	SHAKE stats (type/ave/delta) on step 415000
	- 2 1.09002 9.05879e-08
	- 4 0.945015 0
	- 5 1.00002 3.81053e-06
	- 6 109.47 0.000367389
	----------------- Step 415000 ----- CPU = 1156.7134 (sec) ----------------
	-TotEng = -3402.9100 KinEng = 646.7323 Temp = 298.5761
	-PotEng = -4049.6422 E_bond = 0.2049 E_angle = 2.8999
	-E_dihed = 0.5848 E_impro = 0.0000 E_vdwl = 807.9307
	-E_coul = 14621.7035 E_long = -19482.9661 Press = 808.5438
	-Volume = 10775.4704
	+ 2 1.08999 5.23042e-07
	+ 4 0.94499 0
	+ 5 0.99999 5.34202e-06
	+ 6 109.47 0.00042026
	+---------------- Step 415000 ----- CPU = 1383.6048 (sec) ----------------
	+TotEng = -3371.1595 KinEng = 666.0480 Temp = 307.4935
	+PotEng = -4037.2075 E_bond = 1.0189 E_angle = 2.9733
	+E_dihed = 0.3542 E_impro = 0.0000 E_vdwl = 803.3436
	+E_coul = 14680.6231 E_long = -19525.5207 Press = 609.0351
	+Volume = 10964.4967
	SHAKE stats (type/ave/delta) on step 420000
	- 2 1.08992 6.69657e-07
	- 4 0.94493 0
	- 5 0.999927 5.33899e-06
	- 6 109.47 0.000449877
	----------------- Step 420000 ----- CPU = 1170.8615 (sec) ----------------
	-TotEng = -3381.5709 KinEng = 647.9212 Temp = 299.1249
	-PotEng = -4029.4920 E_bond = 0.6760 E_angle = 2.6425
	-E_dihed = 1.2676 E_impro = 0.0000 E_vdwl = 787.0387
	-E_coul = 14664.0793 E_long = -19485.1961 Press = 705.0356
	-Volume = 10710.5606
	+ 2 1.08995 6.06822e-07
	+ 4 0.944957 0
	+ 5 0.999956 5.60492e-06
	+ 6 109.47 0.000499585
	+---------------- Step 420000 ----- CPU = 1400.8997 (sec) ----------------
	+TotEng = -3342.6701 KinEng = 662.1957 Temp = 305.7150
	+PotEng = -4004.8657 E_bond = 1.6467 E_angle = 2.5987
	+E_dihed = 1.1463 E_impro = 0.0000 E_vdwl = 770.1435
	+E_coul = 14743.0877 E_long = -19523.4886 Press = 662.7588
	+Volume = 10813.6058
	SHAKE stats (type/ave/delta) on step 425000
	- 2 1.08994 2.04534e-06
	- 4 0.944944 0
	- 5 0.999942 6.59171e-06
	- 6 109.47 0.000622941
	----------------- Step 425000 ----- CPU = 1185.0689 (sec) ----------------
	-TotEng = -3358.2003 KinEng = 673.3503 Temp = 310.8648
	-PotEng = -4031.5505 E_bond = 2.6817 E_angle = 2.8741
	-E_dihed = 1.3441 E_impro = 0.0000 E_vdwl = 716.3250
	-E_coul = 14725.6301 E_long = -19480.4054 Press = -1136.7317
	-Volume = 10769.6707
	+ 2 1.09001 1.06731e-06
	+ 4 0.945006 6.66134e-16
	+ 5 1.00001 5.73519e-06
	+ 6 109.47 0.000436467
	+---------------- Step 425000 ----- CPU = 1418.1609 (sec) ----------------
	+TotEng = -3390.2382 KinEng = 622.1198 Temp = 287.2133
	+PotEng = -4012.3580 E_bond = 0.2718 E_angle = 3.5510
	+E_dihed = 0.1512 E_impro = 0.0000 E_vdwl = 741.6027
	+E_coul = 14765.9406 E_long = -19523.8753 Press = -397.8047
	+Volume = 10895.9889
	SHAKE stats (type/ave/delta) on step 430000
	- 2 1.09001 1.87618e-07
	- 4 0.945012 0
	- 5 1.00001 5.40765e-06
	- 6 109.47 0.000473188
	----------------- Step 430000 ----- CPU = 1199.3216 (sec) ----------------
	-TotEng = -3325.8045 KinEng = 660.0039 Temp = 304.7032
	-PotEng = -3985.8084 E_bond = 0.0881 E_angle = 4.5603
	-E_dihed = 1.7041 E_impro = 0.0000 E_vdwl = 731.8665
	-E_coul = 14761.5369 E_long = -19485.5644 Press = -399.3240
	-Volume = 10897.9644
	+ 2 1.08991 5.78176e-07
	+ 4 0.944923 0
	+ 5 0.999919 4.33668e-06
	+ 6 109.47 0.000456808
	+---------------- Step 430000 ----- CPU = 1435.2264 (sec) ----------------
	+TotEng = -3393.3257 KinEng = 623.1686 Temp = 287.6974
	+PotEng = -4016.4943 E_bond = 0.0060 E_angle = 4.2521
	+E_dihed = 1.0972 E_impro = 0.0000 E_vdwl = 754.9174
	+E_coul = 14746.1825 E_long = -19522.9496 Press = -51.1085
	+Volume = 10880.4527
	SHAKE stats (type/ave/delta) on step 435000
	- 2 1.09018 1.19772e-07
	- 4 0.945159 0
	- 5 1.00017 4.28326e-06
	- 6 109.47 0.000378648
	----------------- Step 435000 ----- CPU = 1213.4066 (sec) ----------------
	-TotEng = -3405.4791 KinEng = 664.3948 Temp = 306.7303
	-PotEng = -4069.8740 E_bond = 0.0670 E_angle = 2.3590
	-E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 828.2998
	-E_coul = 14585.1972 E_long = -19486.0339 Press = 778.7688
	-Volume = 11021.6545
	+ 2 1.08999 9.29352e-07
	+ 4 0.944989 0
	+ 5 0.99999 4.32397e-06
	+ 6 109.47 0.000454042
	+---------------- Step 435000 ----- CPU = 1452.2772 (sec) ----------------
	+TotEng = -3347.3481 KinEng = 652.1489 Temp = 301.0767
	+PotEng = -3999.4969 E_bond = 1.0698 E_angle = 3.3082
	+E_dihed = 1.1117 E_impro = 0.0000 E_vdwl = 781.8085
	+E_coul = 14737.4645 E_long = -19524.2597 Press = 545.6903
	+Volume = 10808.3791
	SHAKE stats (type/ave/delta) on step 440000
	- 2 1.08997 9.99815e-07
	- 4 0.944975 0
	- 5 0.999974 6.13073e-06
	- 6 109.47 0.000468751
	----------------- Step 440000 ----- CPU = 1228.4068 (sec) ----------------
	-TotEng = -3352.1916 KinEng = 662.5549 Temp = 305.8809
	-PotEng = -4014.7465 E_bond = 0.3234 E_angle = 5.6427
	-E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 794.2691
	-E_coul = 14669.8734 E_long = -19485.4631 Press = 44.6873
	-Volume = 11315.0109
	+ 2 1.08999 9.15212e-07
	+ 4 0.944993 0
	+ 5 0.999994 8.61666e-06
	+ 6 109.47 0.000549382
	+---------------- Step 440000 ----- CPU = 1469.0591 (sec) ----------------
	+TotEng = -3370.0299 KinEng = 650.4285 Temp = 300.2825
	+PotEng = -4020.4584 E_bond = 1.1808 E_angle = 3.9673
	+E_dihed = 2.7690 E_impro = 0.0000 E_vdwl = 753.1585
	+E_coul = 14740.6407 E_long = -19522.1747 Press = -175.5310
	+Volume = 10997.6450
	SHAKE stats (type/ave/delta) on step 445000
	- 2 1.08998 3.55554e-07
	- 4 0.944982 0
	- 5 0.999982 4.17532e-06
	- 6 109.47 0.000370282
	----------------- Step 445000 ----- CPU = 1243.4413 (sec) ----------------
	-TotEng = -3419.8569 KinEng = 644.3328 Temp = 297.4683
	-PotEng = -4064.1897 E_bond = 1.4909 E_angle = 3.2672
	-E_dihed = 0.4243 E_impro = 0.0000 E_vdwl = 834.8251
	-E_coul = 14582.7546 E_long = -19486.9518 Press = 1610.6598
	-Volume = 10499.1432
	+ 2 1.0899 4.92689e-08
	+ 4 0.944912 0
	+ 5 0.999907 4.42843e-06
	+ 6 109.47 0.000350105
	+---------------- Step 445000 ----- CPU = 1486.3177 (sec) ----------------
	+TotEng = -3431.4568 KinEng = 637.3101 Temp = 294.2262
	+PotEng = -4068.7670 E_bond = 0.5773 E_angle = 4.6647
	+E_dihed = 0.5318 E_impro = 0.0000 E_vdwl = 842.7847
	+E_coul = 14609.6143 E_long = -19526.9397 Press = 896.6420
	+Volume = 10913.2081
	SHAKE stats (type/ave/delta) on step 450000
	- 2 1.08982 3.4764e-06
	- 4 0.944843 0
	- 5 0.999834 1.15633e-05
	- 6 109.47 0.00138818
	----------------- Step 450000 ----- CPU = 1258.1981 (sec) ----------------
	-TotEng = -3387.7175 KinEng = 629.1381 Temp = 290.4534
	-PotEng = -4016.8556 E_bond = 0.1154 E_angle = 4.0556
	-E_dihed = 0.1364 E_impro = 0.0000 E_vdwl = 775.5321
	-E_coul = 14688.5549 E_long = -19485.2499 Press = -79.8079
	-Volume = 11169.2765
	+ 2 1.09001 2.71028e-06
	+ 4 0.945004 0
	+ 5 1.00001 7.33031e-06
	+ 6 109.47 0.000592013
	+---------------- Step 450000 ----- CPU = 1503.3936 (sec) ----------------
	+TotEng = -3357.8457 KinEng = 672.7443 Temp = 310.5850
	+PotEng = -4030.5900 E_bond = 0.5015 E_angle = 5.6604
	+E_dihed = 0.8723 E_impro = 0.0000 E_vdwl = 724.2378
	+E_coul = 14762.9363 E_long = -19524.7983 Press = -438.5461
	+Volume = 10701.3685
	SHAKE stats (type/ave/delta) on step 455000
	- 2 1.08996 2.61734e-07
	- 4 0.944964 0
	- 5 0.999963 5.47126e-06
	- 6 109.47 0.00042643
	----------------- Step 455000 ----- CPU = 1272.4605 (sec) ----------------
	-TotEng = -3390.8672 KinEng = 650.1185 Temp = 300.1394
	-PotEng = -4040.9857 E_bond = 0.3327 E_angle = 4.8935
	-E_dihed = 0.3655 E_impro = 0.0000 E_vdwl = 768.5510
	-E_coul = 14669.3462 E_long = -19484.4746 Press = -658.5877
	-Volume = 11257.8547
	+ 2 1.09009 8.88855e-07
	+ 4 0.945074 0
	+ 5 1.00008 5.59272e-06
	+ 6 109.47 0.000482408
	+---------------- Step 455000 ----- CPU = 1520.1883 (sec) ----------------
	+TotEng = -3417.0352 KinEng = 618.1849 Temp = 285.3966
	+PotEng = -4035.2201 E_bond = 0.2009 E_angle = 4.2584
	+E_dihed = 0.2602 E_impro = 0.0000 E_vdwl = 740.6779
	+E_coul = 14743.4611 E_long = -19524.0786 Press = -404.5270
	+Volume = 10896.3826
	SHAKE stats (type/ave/delta) on step 460000
	- 2 1.08992 1.42778e-06
	- 4 0.944935 0
	- 5 0.999931 7.3122e-06
	- 6 109.47 0.000692625
	----------------- Step 460000 ----- CPU = 1286.4058 (sec) ----------------
	-TotEng = -3390.0330 KinEng = 665.9828 Temp = 307.4634
	-PotEng = -4056.0158 E_bond = 0.5163 E_angle = 4.8350
	-E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 734.4707
	-E_coul = 14688.5589 E_long = -19484.9549 Press = -743.6656
	-Volume = 10983.6991
	+ 2 1.08995 3.23681e-06
	+ 4 0.944956 0
	+ 5 0.999954 6.5967e-06
	+ 6 109.47 0.000550404
	+---------------- Step 460000 ----- CPU = 1536.8529 (sec) ----------------
	+TotEng = -3429.9728 KinEng = 639.4982 Temp = 295.2363
	+PotEng = -4069.4711 E_bond = 0.2252 E_angle = 8.7515
	+E_dihed = 1.0502 E_impro = 0.0000 E_vdwl = 741.2107
	+E_coul = 14703.3123 E_long = -19524.0210 Press = -599.8092
	+Volume = 10852.9270
	SHAKE stats (type/ave/delta) on step 465000
	- 2 1.09002 1.91601e-06
	- 4 0.94502 0
	- 5 1.00002 4.10873e-06
	- 6 109.47 0.000463377
	----------------- Step 465000 ----- CPU = 1300.1371 (sec) ----------------
	-TotEng = -3461.5934 KinEng = 632.7046 Temp = 292.0999
	-PotEng = -4094.2981 E_bond = 0.5372 E_angle = 4.7447
	-E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 818.7619
	-E_coul = 14566.6722 E_long = -19485.5287 Press = 288.4393
	-Volume = 11065.7679
	+ 2 1.09001 3.26702e-07
	+ 4 0.945009 0
	+ 5 1.00001 3.98256e-06
	+ 6 109.47 0.000347361
	+---------------- Step 465000 ----- CPU = 1553.6261 (sec) ----------------
	+TotEng = -3396.1531 KinEng = 638.3398 Temp = 294.7015
	+PotEng = -4034.4929 E_bond = 0.4798 E_angle = 6.5089
	+E_dihed = 0.1084 E_impro = 0.0000 E_vdwl = 811.2719
	+E_coul = 14672.3552 E_long = -19525.2170 Press = 965.9626
	+Volume = 10801.5903
	SHAKE stats (type/ave/delta) on step 470000
	- 2 1.08988 4.26373e-07
	- 4 0.944893 0
	- 5 0.999888 4.43181e-06
	- 6 109.47 0.000414093
	----------------- Step 470000 ----- CPU = 1314.4229 (sec) ----------------
	-TotEng = -3367.1757 KinEng = 672.2731 Temp = 310.3675
	-PotEng = -4039.4488 E_bond = 0.0686 E_angle = 6.0900
	-E_dihed = 0.1775 E_impro = 0.0000 E_vdwl = 747.3748
	-E_coul = 14692.4107 E_long = -19485.5704 Press = -543.7901
	-Volume = 10945.6616
	+ 2 1.09001 1.02709e-06
	+ 4 0.94501 0
	+ 5 1.00001 6.23374e-06
	+ 6 109.47 0.000556454
	+---------------- Step 470000 ----- CPU = 1570.2776 (sec) ----------------
	+TotEng = -3439.0759 KinEng = 631.4943 Temp = 291.5412
	+PotEng = -4070.5702 E_bond = 0.1215 E_angle = 4.7027
	+E_dihed = 0.3742 E_impro = 0.0000 E_vdwl = 792.3427
	+E_coul = 14658.2959 E_long = -19526.4072 Press = 370.3188
	+Volume = 10786.9617
	SHAKE stats (type/ave/delta) on step 475000
	- 2 1.09001 2.419e-06
	- 4 0.945009 1.22125e-15
	- 5 1.00001 6.82505e-06
	- 6 109.47 0.000675551
	----------------- Step 475000 ----- CPU = 1328.8895 (sec) ----------------
	-TotEng = -3356.3720 KinEng = 626.8905 Temp = 289.4157
	-PotEng = -3983.2625 E_bond = 0.8886 E_angle = 6.0871
	-E_dihed = 0.0685 E_impro = 0.0000 E_vdwl = 780.2802
	-E_coul = 14713.3252 E_long = -19483.9121 Press = 814.6896
	-Volume = 10728.2640
	+ 2 1.08993 1.64749e-06
	+ 4 0.94494 0
	+ 5 0.999937 6.95141e-06
	+ 6 109.47 0.000777176
	+---------------- Step 475000 ----- CPU = 1586.9323 (sec) ----------------
	+TotEng = -3370.0810 KinEng = 641.5207 Temp = 296.1700
	+PotEng = -4011.6017 E_bond = 0.1605 E_angle = 4.3252
	+E_dihed = 2.8585 E_impro = 0.0000 E_vdwl = 803.8742
	+E_coul = 14698.9386 E_long = -19521.7586 Press = 711.0633
	+Volume = 11020.9659
	SHAKE stats (type/ave/delta) on step 480000
	- 2 1.08999 3.7024e-06
	- 4 0.944987 0
	- 5 0.999987 1.32288e-05
	- 6 109.47 0.00149589
	----------------- Step 480000 ----- CPU = 1343.3699 (sec) ----------------
	-TotEng = -3394.5206 KinEng = 650.3166 Temp = 300.2308
	-PotEng = -4044.8372 E_bond = 0.7741 E_angle = 2.7299
	-E_dihed = 1.6724 E_impro = 0.0000 E_vdwl = 750.7112
	-E_coul = 14686.3590 E_long = -19487.0837 Press = -522.7034
	-Volume = 10975.0918
	+ 2 1.09001 2.96347e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.68444e-06
	+ 6 109.47 0.000387062
	+---------------- Step 480000 ----- CPU = 1603.6475 (sec) ----------------
	+TotEng = -3326.0508 KinEng = 657.2689 Temp = 303.4405
	+PotEng = -3983.3197 E_bond = 0.3373 E_angle = 5.2392
	+E_dihed = 0.4116 E_impro = 0.0000 E_vdwl = 741.6009
	+E_coul = 14792.6470 E_long = -19523.5559 Press = -174.9075
	+Volume = 10971.8890
	SHAKE stats (type/ave/delta) on step 485000
	- 2 1.08999 2.15592e-06
	- 4 0.94499 0
	- 5 0.999991 1.05956e-05
	- 6 109.47 0.00100066
	----------------- Step 485000 ----- CPU = 1357.1931 (sec) ----------------
	-TotEng = -3386.5290 KinEng = 629.8329 Temp = 290.7741
	-PotEng = -4016.3619 E_bond = 0.1154 E_angle = 2.0541
	-E_dihed = 0.5722 E_impro = 0.0000 E_vdwl = 769.2471
	-E_coul = 14698.5023 E_long = -19486.8530 Press = -89.0521
	-Volume = 11099.6251
	+ 2 1.09003 1.52518e-06
	+ 4 0.945022 0
	+ 5 1.00002 4.95675e-06
	+ 6 109.47 0.000458824
	+---------------- Step 485000 ----- CPU = 1620.4555 (sec) ----------------
	+TotEng = -3370.9165 KinEng = 644.8641 Temp = 297.7136
	+PotEng = -4015.7806 E_bond = 0.8026 E_angle = 5.3537
	+E_dihed = 3.0510 E_impro = 0.0000 E_vdwl = 778.5588
	+E_coul = 14719.5251 E_long = -19523.0718 Press = 417.6082
	+Volume = 10877.4888
	SHAKE stats (type/ave/delta) on step 490000
	- 2 1.08995 3.78129e-06
	- 4 0.944953 0
	- 5 0.999952 1.10282e-05
	- 6 109.47 0.00148423
	----------------- Step 490000 ----- CPU = 1371.1246 (sec) ----------------
	-TotEng = -3364.0105 KinEng = 654.0601 Temp = 301.9591
	-PotEng = -4018.0706 E_bond = 0.9178 E_angle = 3.8728
	-E_dihed = 0.1365 E_impro = 0.0000 E_vdwl = 765.2406
	-E_coul = 14696.4763 E_long = -19484.7145 Press = 428.4948
	-Volume = 10752.6694
	+ 2 1.08989 1.51165e-06
	+ 4 0.944906 0
	+ 5 0.999901 4.55963e-06
	+ 6 109.47 0.000464789
	+---------------- Step 490000 ----- CPU = 1637.4896 (sec) ----------------
	+TotEng = -3377.0790 KinEng = 644.1970 Temp = 297.4056
	+PotEng = -4021.2760 E_bond = 0.0464 E_angle = 6.1495
	+E_dihed = 1.1580 E_impro = 0.0000 E_vdwl = 801.7749
	+E_coul = 14694.2582 E_long = -19524.6630 Press = 749.2262
	+Volume = 10936.5783
	SHAKE stats (type/ave/delta) on step 495000
	- 2 1.09003 6.54596e-07
	- 4 0.945028 0
	- 5 1.00003 4.6629e-06
	- 6 109.47 0.000474194
	----------------- Step 495000 ----- CPU = 1386.2327 (sec) ----------------
	-TotEng = -3449.2554 KinEng = 630.0658 Temp = 290.8817
	-PotEng = -4079.3212 E_bond = 0.2459 E_angle = 5.3448
	-E_dihed = 0.0547 E_impro = 0.0000 E_vdwl = 816.0602
	-E_coul = 14585.3125 E_long = -19486.3392 Press = 366.9972
	-Volume = 11064.4408
	+ 2 1.08997 6.66632e-07
	+ 4 0.944971 0
	+ 5 0.999971 4.26714e-06
	+ 6 109.47 0.000359576
	+---------------- Step 495000 ----- CPU = 1654.8603 (sec) ----------------
	+TotEng = -3330.0378 KinEng = 648.1560 Temp = 299.2334
	+PotEng = -3978.1939 E_bond = 0.3641 E_angle = 4.4694
	+E_dihed = 0.2110 E_impro = 0.0000 E_vdwl = 740.7256
	+E_coul = 14797.6664 E_long = -19521.6304 Press = -122.9939
	+Volume = 11068.0287
	SHAKE stats (type/ave/delta) on step 500000
	- 2 1.08988 4.58687e-06
	- 4 0.944896 0
	- 5 0.999892 1.17065e-05
	- 6 109.47 0.0013242
	----------------- Step 500000 ----- CPU = 1400.9796 (sec) ----------------
	-TotEng = -3329.0004 KinEng = 661.5397 Temp = 305.4122
	-PotEng = -3990.5400 E_bond = 0.0800 E_angle = 5.8087
	-E_dihed = 0.8248 E_impro = 0.0000 E_vdwl = 722.9975
	-E_coul = 14761.4117 E_long = -19481.6627 Press = -505.9368
	-Volume = 10907.2259
	-SHAKE stats (type/ave/delta) on step 505000
	- 2 1.09002 4.20213e-06
	+ 2 1.09002 3.6892e-06
	4 0.945011 0
	- 5 1.00002 1.56693e-05
	- 6 109.47 0.00147248
	----------------- Step 505000 ----- CPU = 1414.6670 (sec) ----------------
	-TotEng = -3408.3154 KinEng = 632.5363 Temp = 292.0222
	-PotEng = -4040.8517 E_bond = 1.0854 E_angle = 2.5916
	-E_dihed = 0.3284 E_impro = 0.0000 E_vdwl = 728.0241
	-E_coul = 14711.1076 E_long = -19483.9889 Press = -865.5307
	-Volume = 11092.1373
	+ 5 1.00002 1.68297e-05
	+ 6 109.47 0.000959669
	+---------------- Step 500000 ----- CPU = 1672.0135 (sec) ----------------
	+TotEng = -3393.0723 KinEng = 648.4887 Temp = 299.3870
	+PotEng = -4041.5610 E_bond = 0.4871 E_angle = 3.9903
	+E_dihed = 0.0887 E_impro = 0.0000 E_vdwl = 759.9683
	+E_coul = 14717.4403 E_long = -19523.5357 Press = -869.1048
	+Volume = 11214.0144
	+SHAKE stats (type/ave/delta) on step 505000
	+ 2 1.08998 1.27946e-06
	+ 4 0.944983 0
	+ 5 0.999983 7.92992e-06
	+ 6 109.47 0.000868958
	+---------------- Step 505000 ----- CPU = 1688.1110 (sec) ----------------
	+TotEng = -3382.3634 KinEng = 680.5425 Temp = 314.1852
	+PotEng = -4062.9059 E_bond = 1.0808 E_angle = 4.2784
	+E_dihed = 0.4004 E_impro = 0.0000 E_vdwl = 724.0884
	+E_coul = 14735.1967 E_long = -19527.9505 Press = -871.1084
	+Volume = 10886.5091
	SHAKE stats (type/ave/delta) on step 510000
	- 2 1.09003 1.4179e-06
	- 4 0.945022 0
	- 5 1.00003 7.91751e-06
	- 6 109.47 0.00066732
	----------------- Step 510000 ----- CPU = 1427.8025 (sec) ----------------
	-TotEng = -3358.8182 KinEng = 664.7660 Temp = 306.9017
	-PotEng = -4023.5842 E_bond = 0.3706 E_angle = 3.2936
	-E_dihed = 0.9598 E_impro = 0.0000 E_vdwl = 730.6253
	-E_coul = 14725.6923 E_long = -19484.5258 Press = -657.4969
	-Volume = 10924.3126
	+ 2 1.09006 7.81721e-07
	+ 4 0.945051 0
	+ 5 1.00005 6.37118e-06
	+ 6 109.47 0.000622826
	+---------------- Step 510000 ----- CPU = 1703.9081 (sec) ----------------
	+TotEng = -3393.8284 KinEng = 632.9900 Temp = 292.2317
	+PotEng = -4026.8184 E_bond = 0.7866 E_angle = 3.5353
	+E_dihed = 0.3177 E_impro = 0.0000 E_vdwl = 797.6889
	+E_coul = 14691.9942 E_long = -19521.1411 Press = 406.8740
	+Volume = 11070.4658
	SHAKE stats (type/ave/delta) on step 515000
	- 2 1.09003 6.39501e-07
	- 4 0.945028 0
	- 5 1.00003 4.87688e-06
	- 6 109.47 0.000435139
	----------------- Step 515000 ----- CPU = 1440.5625 (sec) ----------------
	-TotEng = -3421.4987 KinEng = 662.9380 Temp = 306.0578
	-PotEng = -4084.4367 E_bond = 0.6960 E_angle = 2.7191
	-E_dihed = 0.8142 E_impro = 0.0000 E_vdwl = 793.3884
	-E_coul = 14603.0783 E_long = -19485.1328 Press = -74.6317
	-Volume = 11077.3375
	+ 2 1.08992 1.14244e-06
	+ 4 0.944931 0
	+ 5 0.999927 5.20337e-06
	+ 6 109.47 0.000535923
	+---------------- Step 515000 ----- CPU = 1719.5190 (sec) ----------------
	+TotEng = -3407.7412 KinEng = 662.6632 Temp = 305.9309
	+PotEng = -4070.4044 E_bond = 0.2972 E_angle = 5.1339
	+E_dihed = 1.2970 E_impro = 0.0000 E_vdwl = 784.7618
	+E_coul = 14663.5895 E_long = -19525.4838 Press = -16.6519
	+Volume = 10875.8599
	SHAKE stats (type/ave/delta) on step 520000
	- 2 1.08999 3.41592e-07
	- 4 0.944994 0
	- 5 0.999994 3.43631e-06
	- 6 109.47 0.000416382
	----------------- Step 520000 ----- CPU = 1453.8469 (sec) ----------------
	-TotEng = -3350.0753 KinEng = 639.8264 Temp = 295.3879
	-PotEng = -3989.9017 E_bond = 0.0796 E_angle = 3.1087
	-E_dihed = 1.0931 E_impro = 0.0000 E_vdwl = 785.2019
	-E_coul = 14704.3983 E_long = -19483.7834 Press = 576.4971
	-Volume = 10967.4981
	+ 2 1.0899 2.20884e-06
	+ 4 0.944913 0
	+ 5 0.999909 6.78812e-06
	+ 6 109.47 0.000683026
	+---------------- Step 520000 ----- CPU = 1735.3256 (sec) ----------------
	+TotEng = -3455.8176 KinEng = 624.6776 Temp = 288.3941
	+PotEng = -4080.4953 E_bond = 0.5049 E_angle = 3.1651
	+E_dihed = 0.4036 E_impro = 0.0000 E_vdwl = 784.8227
	+E_coul = 14654.2418 E_long = -19523.6334 Press = -350.5367
	+Volume = 10947.0154
	SHAKE stats (type/ave/delta) on step 525000
	- 2 1.09002 2.42649e-06
	- 4 0.945019 0
	- 5 1.00002 7.59392e-06
	- 6 109.47 0.000498934
	----------------- Step 525000 ----- CPU = 1466.5732 (sec) ----------------
	-TotEng = -3370.3845 KinEng = 613.4443 Temp = 283.2081
	-PotEng = -3983.8288 E_bond = 0.6725 E_angle = 3.7511
	-E_dihed = 0.1444 E_impro = 0.0000 E_vdwl = 711.4449
	-E_coul = 14783.3197 E_long = -19483.1613 Press = -989.7666
	-Volume = 11060.2102
	+ 2 1.08995 1.47469e-06
	+ 4 0.944959 0
	+ 5 0.999957 7.67192e-06
	+ 6 109.47 0.000662299
	+---------------- Step 525000 ----- CPU = 1751.1576 (sec) ----------------
	+TotEng = -3443.7886 KinEng = 624.5098 Temp = 288.3167
	+PotEng = -4068.2984 E_bond = 0.0455 E_angle = 4.5661
	+E_dihed = 0.3720 E_impro = 0.0000 E_vdwl = 794.2425
	+E_coul = 14658.4947 E_long = -19526.0193 Press = -192.0671
	+Volume = 11074.0206
	SHAKE stats (type/ave/delta) on step 530000
	- 2 1.08998 1.40065e-06
	- 4 0.944978 0
	- 5 0.999978 5.04302e-06
	- 6 109.47 0.000551456
	----------------- Step 530000 ----- CPU = 1480.7451 (sec) ----------------
	-TotEng = -3369.2270 KinEng = 646.8109 Temp = 298.6124
	-PotEng = -4016.0379 E_bond = 1.1894 E_angle = 4.2705
	-E_dihed = 1.5625 E_impro = 0.0000 E_vdwl = 765.5043
	-E_coul = 14692.7688 E_long = -19481.3334 Press = 46.7969
	-Volume = 11092.5999
	+ 2 1.08999 7.32769e-07
	+ 4 0.944988 0
	+ 5 0.999989 5.54523e-06
	+ 6 109.47 0.000441393
	+---------------- Step 530000 ----- CPU = 1768.1368 (sec) ----------------
	+TotEng = -3419.8957 KinEng = 620.0495 Temp = 286.2575
	+PotEng = -4039.9451 E_bond = 2.3578 E_angle = 3.0514
	+E_dihed = 0.8041 E_impro = 0.0000 E_vdwl = 874.6601
	+E_coul = 14604.2936 E_long = -19525.1122 Press = 2316.7030
	+Volume = 10809.7855
	SHAKE stats (type/ave/delta) on step 535000
	- 2 1.08991 1.13326e-06
	- 4 0.944926 3.21965e-15
	- 5 0.999922 8.16542e-06
	- 6 109.47 0.000831187
	----------------- Step 535000 ----- CPU = 1495.3247 (sec) ----------------
	-TotEng = -3341.4594 KinEng = 664.5433 Temp = 306.7989
	-PotEng = -4006.0027 E_bond = 0.2696 E_angle = 4.0641
	-E_dihed = 0.4841 E_impro = 0.0000 E_vdwl = 759.7161
	-E_coul = 14712.4263 E_long = -19482.9629 Press = 1092.5955
	-Volume = 10381.4334
	+ 2 1.08987 2.79455e-06
	+ 4 0.944888 0
	+ 5 0.999881 8.60595e-06
	+ 6 109.47 0.000728732
	+---------------- Step 535000 ----- CPU = 1785.1528 (sec) ----------------
	+TotEng = -3306.7571 KinEng = 677.8057 Temp = 312.9217
	+PotEng = -3984.5628 E_bond = 0.0183 E_angle = 3.3556
	+E_dihed = 1.3503 E_impro = 0.0000 E_vdwl = 781.2852
	+E_coul = 14755.4618 E_long = -19526.0340 Press = 924.5610
	+Volume = 10864.5960
	SHAKE stats (type/ave/delta) on step 540000
	- 2 1.09007 6.7185e-07
	- 4 0.945061 0
	- 5 1.00007 4.93983e-06
	- 6 109.47 0.000473087
	----------------- Step 540000 ----- CPU = 1509.9048 (sec) ----------------
	-TotEng = -3363.2429 KinEng = 665.7130 Temp = 307.3389
	-PotEng = -4028.9560 E_bond = 0.2242 E_angle = 3.0027
	-E_dihed = 0.2429 E_impro = 0.0000 E_vdwl = 812.1895
	-E_coul = 14639.8103 E_long = -19484.4255 Press = 978.2657
	-Volume = 10869.7669
	+ 2 1.08997 4.26147e-07
	+ 4 0.944976 0
	+ 5 0.999975 6.15011e-06
	+ 6 109.47 0.000487554
	+---------------- Step 540000 ----- CPU = 1802.1999 (sec) ----------------
	+TotEng = -3374.9598 KinEng = 649.0543 Temp = 299.6481
	+PotEng = -4024.0141 E_bond = 0.6901 E_angle = 3.1557
	+E_dihed = 0.3464 E_impro = 0.0000 E_vdwl = 782.0326
	+E_coul = 14713.7595 E_long = -19523.9984 Press = 311.4259
	+Volume = 10873.6537
	SHAKE stats (type/ave/delta) on step 545000
	- 2 1.09012 1.05865e-06
	- 4 0.9451 0
	- 5 1.00011 6.15725e-06
	- 6 109.47 0.00048702
	----------------- Step 545000 ----- CPU = 1525.1901 (sec) ----------------
	-TotEng = -3359.0077 KinEng = 659.3130 Temp = 304.3842
	-PotEng = -4018.3207 E_bond = 0.4570 E_angle = 1.7205
	-E_dihed = 0.3621 E_impro = 0.0000 E_vdwl = 775.0599
	-E_coul = 14686.7065 E_long = -19482.6268 Press = 310.0552
	-Volume = 10934.3629
	+ 2 1.09008 2.7972e-06
	+ 4 0.945069 0
	+ 5 1.00007 8.42275e-06
	+ 6 109.47 0.000729401
	+---------------- Step 545000 ----- CPU = 1819.2000 (sec) ----------------
	+TotEng = -3363.2827 KinEng = 643.8556 Temp = 297.2480
	+PotEng = -4007.1383 E_bond = 0.6162 E_angle = 4.1576
	+E_dihed = 1.9247 E_impro = 0.0000 E_vdwl = 777.0079
	+E_coul = 14733.6089 E_long = -19524.4534 Press = 137.1874
	+Volume = 11001.8032
	SHAKE stats (type/ave/delta) on step 550000
	- 2 1.08995 7.81043e-07
	- 4 0.944961 0
	- 5 0.999959 5.79338e-06
	- 6 109.47 0.000520667
	----------------- Step 550000 ----- CPU = 1540.1989 (sec) ----------------
	-TotEng = -3373.7469 KinEng = 622.2561 Temp = 287.2762
	-PotEng = -3996.0030 E_bond = 0.5829 E_angle = 4.9636
	-E_dihed = 0.3473 E_impro = 0.0000 E_vdwl = 742.6572
	-E_coul = 14739.4896 E_long = -19484.0435 Press = 211.7449
	-Volume = 10664.4260
	+ 2 1.08981 5.80618e-07
	+ 4 0.944839 0
	+ 5 0.99983 3.9528e-06
	+ 6 109.47 0.000373209
	+---------------- Step 550000 ----- CPU = 1836.4762 (sec) ----------------
	+TotEng = -3457.9358 KinEng = 634.4982 Temp = 292.9280
	+PotEng = -4092.4340 E_bond = 0.2718 E_angle = 5.1544
	+E_dihed = 0.8334 E_impro = 0.0000 E_vdwl = 733.0731
	+E_coul = 14693.5660 E_long = -19525.3326 Press = -1356.9833
	+Volume = 11036.1128
	SHAKE stats (type/ave/delta) on step 555000
	- 2 1.09001 6.44592e-07
	- 4 0.945009 1.11022e-16
	- 5 1.00001 4.2585e-06
	- 6 109.47 0.00036835
	----------------- Step 555000 ----- CPU = 1554.9119 (sec) ----------------
	-TotEng = -3396.8825 KinEng = 640.6325 Temp = 295.7600
	-PotEng = -4037.5150 E_bond = 0.2470 E_angle = 6.4307
	-E_dihed = 0.4570 E_impro = 0.0000 E_vdwl = 780.0019
	-E_coul = 14659.0786 E_long = -19483.7302 Press = 295.1818
	-Volume = 10828.3029
	+ 2 1.08993 1.83051e-06
	+ 4 0.944942 0
	+ 5 0.999939 4.04421e-06
	+ 6 109.47 0.000404012
	+---------------- Step 555000 ----- CPU = 1853.8428 (sec) ----------------
	+TotEng = -3419.3223 KinEng = 638.6669 Temp = 294.8525
	+PotEng = -4057.9892 E_bond = 0.3750 E_angle = 2.8854
	+E_dihed = 0.7681 E_impro = 0.0000 E_vdwl = 826.5958
	+E_coul = 14636.9528 E_long = -19525.5664 Press = 1086.7927
	+Volume = 10871.5024
	SHAKE stats (type/ave/delta) on step 560000
	- 2 1.09009 3.93502e-06
	- 4 0.945078 0
	- 5 1.00008 9.15124e-06
	- 6 109.47 0.000997391
	----------------- Step 560000 ----- CPU = 1569.6688 (sec) ----------------
	-TotEng = -3404.9551 KinEng = 623.5795 Temp = 287.8872
	-PotEng = -4028.5346 E_bond = 2.4271 E_angle = 4.2522
	-E_dihed = 0.5309 E_impro = 0.0000 E_vdwl = 763.3207
	-E_coul = 14686.8035 E_long = -19485.8691 Press = -167.5602
	-Volume = 10865.9042
	+ 2 1.08998 9.19455e-07
	+ 4 0.944979 0
	+ 5 0.999979 4.12021e-06
	+ 6 109.47 0.000432057
	+---------------- Step 560000 ----- CPU = 1871.1901 (sec) ----------------
	+TotEng = -3412.1027 KinEng = 642.1783 Temp = 296.4737
	+PotEng = -4054.2810 E_bond = 0.4458 E_angle = 2.0328
	+E_dihed = 1.5502 E_impro = 0.0000 E_vdwl = 756.7921
	+E_coul = 14710.0991 E_long = -19525.2009 Press = -25.7503
	+Volume = 10669.8619
	SHAKE stats (type/ave/delta) on step 565000
	- 2 1.08998 1.1156e-06
	- 4 0.94498 0
	- 5 0.999979 7.09335e-06
	- 6 109.47 0.000528749
	----------------- Step 565000 ----- CPU = 1584.9716 (sec) ----------------
	-TotEng = -3338.2913 KinEng = 695.6389 Temp = 321.1547
	-PotEng = -4033.9302 E_bond = 0.7454 E_angle = 5.1019
	-E_dihed = 0.5260 E_impro = 0.0000 E_vdwl = 759.5306
	-E_coul = 14682.2036 E_long = -19482.0377 Press = -388.5212
	-Volume = 10991.6583
	+ 2 1.09007 1.28648e-06
	+ 4 0.945058 0
	+ 5 1.00006 1.0484e-05
	+ 6 109.47 0.000888594
	+---------------- Step 565000 ----- CPU = 1888.3530 (sec) ----------------
	+TotEng = -3385.3111 KinEng = 636.3873 Temp = 293.8001
	+PotEng = -4021.6984 E_bond = 0.6260 E_angle = 3.5896
	+E_dihed = 0.5828 E_impro = 0.0000 E_vdwl = 748.9134
	+E_coul = 14746.6855 E_long = -19522.0957 Press = -47.0357
	+Volume = 10785.4215
	SHAKE stats (type/ave/delta) on step 570000
	- 2 1.09002 9.33728e-07
	- 4 0.945015 0
	- 5 1.00002 5.86954e-06
	- 6 109.47 0.000551222
	----------------- Step 570000 ----- CPU = 1599.2455 (sec) ----------------
	-TotEng = -3380.5585 KinEng = 620.1578 Temp = 286.3074
	-PotEng = -4000.7162 E_bond = 1.0075 E_angle = 3.4105
	-E_dihed = 0.2241 E_impro = 0.0000 E_vdwl = 816.9669
	-E_coul = 14663.1478 E_long = -19485.4729 Press = 986.1757
	-Volume = 10946.2333
	+ 2 1.08995 8.03426e-07
	+ 4 0.944958 1.44329e-15
	+ 5 0.999956 8.12303e-06
	+ 6 109.47 0.000612885
	+---------------- Step 570000 ----- CPU = 1905.5694 (sec) ----------------
	+TotEng = -3373.4685 KinEng = 651.4872 Temp = 300.7713
	+PotEng = -4024.9557 E_bond = 0.1310 E_angle = 2.3577
	+E_dihed = 0.5990 E_impro = 0.0000 E_vdwl = 762.4715
	+E_coul = 14735.2187 E_long = -19525.7336 Press = -428.7381
	+Volume = 11129.0028
	SHAKE stats (type/ave/delta) on step 575000
	- 2 1.09004 1.33507e-06
	- 4 0.945031 0
	- 5 1.00003 4.16172e-06
	- 6 109.47 0.000469585
	----------------- Step 575000 ----- CPU = 1613.7225 (sec) ----------------
	-TotEng = -3352.8701 KinEng = 645.2760 Temp = 297.9037
	-PotEng = -3998.1461 E_bond = 1.4064 E_angle = 4.0970
	-E_dihed = 0.2369 E_impro = 0.0000 E_vdwl = 753.9746
	-E_coul = 14726.4464 E_long = -19484.3074 Press = -261.4647
	-Volume = 10984.4832
	+ 2 1.09004 6.0499e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.81811e-06
	+ 6 109.47 0.000461844
	+---------------- Step 575000 ----- CPU = 1922.8349 (sec) ----------------
	+TotEng = -3385.8465 KinEng = 656.0085 Temp = 302.8586
	+PotEng = -4041.8550 E_bond = 0.1710 E_angle = 7.1030
	+E_dihed = 0.4709 E_impro = 0.0000 E_vdwl = 773.4015
	+E_coul = 14704.3124 E_long = -19527.3138 Press = -141.5534
	+Volume = 11005.0281
	SHAKE stats (type/ave/delta) on step 580000
	- 2 1.08998 5.49161e-07
	- 4 0.944981 0
	- 5 0.999981 5.00505e-06
	- 6 109.47 0.000402635
	----------------- Step 580000 ----- CPU = 1628.0414 (sec) ----------------
	-TotEng = -3374.4110 KinEng = 647.5820 Temp = 298.9684
	-PotEng = -4021.9930 E_bond = 0.4768 E_angle = 5.2314
	-E_dihed = 0.2152 E_impro = 0.0000 E_vdwl = 753.4240
	-E_coul = 14698.7940 E_long = -19480.1344 Press = -186.5999
	-Volume = 11002.0149
	+ 2 1.09015 1.80916e-06
	+ 4 0.945128 0
	+ 5 1.00014 6.76263e-06
	+ 6 109.47 0.000668751
	+---------------- Step 580000 ----- CPU = 1939.3978 (sec) ----------------
	+TotEng = -3406.0555 KinEng = 636.5984 Temp = 293.8976
	+PotEng = -4042.6540 E_bond = 0.5673 E_angle = 5.7173
	+E_dihed = 1.4719 E_impro = 0.0000 E_vdwl = 798.5427
	+E_coul = 14673.3396 E_long = -19522.2928 Press = 517.7641
	+Volume = 10893.5510
	SHAKE stats (type/ave/delta) on step 585000
	- 2 1.09001 8.01769e-06
	- 4 0.945005 1.88738e-15
	- 5 1.00001 1.53693e-05
	- 6 109.47 0.000877167
	----------------- Step 585000 ----- CPU = 1642.2265 (sec) ----------------
	-TotEng = -3341.7246 KinEng = 668.8581 Temp = 308.7909
	-PotEng = -4010.5826 E_bond = 0.2466 E_angle = 4.4982
	-E_dihed = 0.3733 E_impro = 0.0000 E_vdwl = 748.9142
	-E_coul = 14719.5989 E_long = -19484.2137 Press = -12.6024
	-Volume = 10777.1132
	+ 2 1.08999 1.43827e-06
	+ 4 0.944995 0
	+ 5 0.999994 6.87023e-06
	+ 6 109.47 0.000455201
	+---------------- Step 585000 ----- CPU = 1956.5357 (sec) ----------------
	+TotEng = -3359.6348 KinEng = 638.8281 Temp = 294.9269
	+PotEng = -3998.4628 E_bond = 0.2231 E_angle = 3.0225
	+E_dihed = 0.9528 E_impro = 0.0000 E_vdwl = 727.3115
	+E_coul = 14793.4471 E_long = -19523.4199 Press = -726.9474
	+Volume = 11112.4710
	SHAKE stats (type/ave/delta) on step 590000
	- 2 1.09003 3.72121e-06
	- 4 0.945029 0
	- 5 1.00003 1.11731e-05
	- 6 109.47 0.000898557
	----------------- Step 590000 ----- CPU = 1656.7461 (sec) ----------------
	-TotEng = -3369.3952 KinEng = 699.2040 Temp = 322.8006
	-PotEng = -4068.5993 E_bond = 0.3757 E_angle = 2.8187
	-E_dihed = 0.1841 E_impro = 0.0000 E_vdwl = 770.4363
	-E_coul = 14642.6242 E_long = -19485.0383 Press = -192.3486
	-Volume = 10811.6381
	+ 2 1.08995 4.45304e-06
	+ 4 0.94496 0
	+ 5 0.999959 8.51957e-06
	+ 6 109.47 0.000744028
	+---------------- Step 590000 ----- CPU = 1973.4890 (sec) ----------------
	+TotEng = -3353.6447 KinEng = 654.1609 Temp = 302.0056
	+PotEng = -4007.8056 E_bond = 0.4431 E_angle = 5.2678
	+E_dihed = 2.6987 E_impro = 0.0000 E_vdwl = 774.9805
	+E_coul = 14733.0767 E_long = -19524.2723 Press = -187.5332
	+Volume = 11232.5645
	SHAKE stats (type/ave/delta) on step 595000
	- 2 1.08997 1.11394e-06
	- 4 0.944975 0
	- 5 0.999975 5.66003e-06
	- 6 109.47 0.000453655
	----------------- Step 595000 ----- CPU = 1671.6181 (sec) ----------------
	-TotEng = -3347.6369 KinEng = 639.2395 Temp = 295.1169
	-PotEng = -3986.8764 E_bond = 0.8327 E_angle = 4.3575
	-E_dihed = 0.4160 E_impro = 0.0000 E_vdwl = 740.7739
	-E_coul = 14749.5832 E_long = -19482.8397 Press = -452.1435
	-Volume = 11072.6701
	+ 2 1.09003 3.59692e-06
	+ 4 0.945029 0
	+ 5 1.00003 9.62297e-06
	+ 6 109.47 0.00101026
	+---------------- Step 595000 ----- CPU = 1990.4544 (sec) ----------------
	+TotEng = -3427.0144 KinEng = 644.9055 Temp = 297.7327
	+PotEng = -4071.9199 E_bond = 0.3055 E_angle = 3.2346
	+E_dihed = 0.1120 E_impro = 0.0000 E_vdwl = 790.5445
	+E_coul = 14659.7794 E_long = -19525.8958 Press = -21.9216
	+Volume = 10885.9795
	SHAKE stats (type/ave/delta) on step 600000
	- 2 1.09004 1.39608e-06
	- 4 0.945037 1.77636e-15
	- 5 1.00004 5.60639e-06
	- 6 109.47 0.000486429
	----------------- Step 600000 ----- CPU = 1685.8919 (sec) ----------------
	-TotEng = -3323.8105 KinEng = 668.0938 Temp = 308.4380
	-PotEng = -3991.9043 E_bond = 0.2387 E_angle = 6.5810
	-E_dihed = 0.3445 E_impro = 0.0000 E_vdwl = 791.0848
	-E_coul = 14692.3071 E_long = -19482.4603 Press = 1050.6514
	-Volume = 10805.4320
	+ 2 1.09002 3.63464e-07
	+ 4 0.945017 0
	+ 5 1.00002 3.89083e-06
	+ 6 109.47 0.000378641
	+---------------- Step 600000 ----- CPU = 2007.4001 (sec) ----------------
	+TotEng = -3391.8244 KinEng = 641.2314 Temp = 296.0365
	+PotEng = -4033.0558 E_bond = 0.1273 E_angle = 5.1785
	+E_dihed = 0.4577 E_impro = 0.0000 E_vdwl = 780.4353
	+E_coul = 14706.0186 E_long = -19525.2731 Press = 53.8015
	+Volume = 11026.1352
	SHAKE stats (type/ave/delta) on step 605000
	- 2 1.09 2.92801e-06
	- 4 0.944995 0
	- 5 0.999996 7.18194e-06
	- 6 109.47 0.000723922
	----------------- Step 605000 ----- CPU = 1700.1575 (sec) ----------------
	-TotEng = -3365.2064 KinEng = 652.2402 Temp = 301.1189
	-PotEng = -4017.4466 E_bond = 2.8500 E_angle = 3.9225
	-E_dihed = 0.2174 E_impro = 0.0000 E_vdwl = 772.3933
	-E_coul = 14687.3620 E_long = -19484.1917 Press = 401.0309
	-Volume = 11099.2744
	+ 2 1.08997 3.89215e-06
	+ 4 0.944979 0
	+ 5 0.999977 1.04308e-05
	+ 6 109.47 0.000948888
	+---------------- Step 605000 ----- CPU = 2024.2041 (sec) ----------------
	+TotEng = -3332.6348 KinEng = 658.7212 Temp = 304.1110
	+PotEng = -3991.3559 E_bond = 0.7185 E_angle = 4.9603
	+E_dihed = 0.6309 E_impro = 0.0000 E_vdwl = 799.9139
	+E_coul = 14726.6715 E_long = -19524.2511 Press = 1421.2980
	+Volume = 10765.9404
	SHAKE stats (type/ave/delta) on step 610000
	- 2 1.08996 4.21823e-06
	- 4 0.944964 0
	- 5 0.999962 6.9246e-06
	- 6 109.47 0.000761401
	----------------- Step 610000 ----- CPU = 1714.9334 (sec) ----------------
	-TotEng = -3330.6556 KinEng = 678.0181 Temp = 313.0198
	-PotEng = -4008.6737 E_bond = 0.9275 E_angle = 6.2207
	-E_dihed = 0.1895 E_impro = 0.0000 E_vdwl = 785.3228
	-E_coul = 14680.2668 E_long = -19481.6010 Press = 766.5653
	-Volume = 10767.0145
	+ 2 1.09007 1.00772e-06
	+ 4 0.945059 0
	+ 5 1.00006 6.84919e-06
	+ 6 109.47 0.000609613
	+---------------- Step 610000 ----- CPU = 2040.6367 (sec) ----------------
	+TotEng = -3382.2400 KinEng = 632.9158 Temp = 292.1974
	+PotEng = -4015.1558 E_bond = 1.1332 E_angle = 4.3723
	+E_dihed = 0.8049 E_impro = 0.0000 E_vdwl = 758.1861
	+E_coul = 14743.1371 E_long = -19522.7894 Press = -295.5942
	+Volume = 10964.7547
	SHAKE stats (type/ave/delta) on step 615000
	- 2 1.09005 1.93402e-06
	- 4 0.945039 0
	- 5 1.00004 1.01124e-05
	- 6 109.47 0.000835365
	----------------- Step 615000 ----- CPU = 1729.6924 (sec) ----------------
	-TotEng = -3415.8157 KinEng = 636.4685 Temp = 293.8376
	-PotEng = -4052.2842 E_bond = 1.5508 E_angle = 6.6163
	-E_dihed = 0.9451 E_impro = 0.0000 E_vdwl = 788.0371
	-E_coul = 14635.3033 E_long = -19484.7367 Press = 527.0374
	-Volume = 10770.0871
	+ 2 1.09016 9.04182e-08
	+ 4 0.945138 0
	+ 5 1.00015 3.61485e-06
	+ 6 109.47 0.000350307
	+---------------- Step 615000 ----- CPU = 2057.1857 (sec) ----------------
	+TotEng = -3361.7780 KinEng = 645.3683 Temp = 297.9464
	+PotEng = -4007.1463 E_bond = 0.1831 E_angle = 6.2125
	+E_dihed = 0.5802 E_impro = 0.0000 E_vdwl = 772.8743
	+E_coul = 14736.0904 E_long = -19523.0867 Press = 226.2977
	+Volume = 11037.1669
	SHAKE stats (type/ave/delta) on step 620000
	- 2 1.09011 6.23026e-06
	- 4 0.9451 0
	- 5 1.00011 1.39613e-05
	- 6 109.47 0.00138242
	----------------- Step 620000 ----- CPU = 1743.3932 (sec) ----------------
	-TotEng = -3396.0228 KinEng = 651.5846 Temp = 300.8162
	-PotEng = -4047.6074 E_bond = 0.9723 E_angle = 7.7036
	-E_dihed = 0.6822 E_impro = 0.0000 E_vdwl = 737.5608
	-E_coul = 14690.5405 E_long = -19485.0668 Press = -1025.2824
	-Volume = 11024.6138
	+ 2 1.09005 4.00626e-06
	+ 4 0.945042 0
	+ 5 1.00004 1.11813e-05
	+ 6 109.47 0.000854289
	+---------------- Step 620000 ----- CPU = 2073.8164 (sec) ----------------
	+TotEng = -3390.9219 KinEng = 644.1474 Temp = 297.3827
	+PotEng = -4035.0693 E_bond = 2.4789 E_angle = 5.3080
	+E_dihed = 0.3232 E_impro = 0.0000 E_vdwl = 795.5821
	+E_coul = 14683.8181 E_long = -19522.5797 Press = 477.6736
	+Volume = 10758.6400
	SHAKE stats (type/ave/delta) on step 625000
	- 2 1.09007 5.70647e-06
	- 4 0.945064 0
	- 5 1.00007 6.93319e-06
	- 6 109.47 0.000678979
	----------------- Step 625000 ----- CPU = 1757.5020 (sec) ----------------
	-TotEng = -3415.3368 KinEng = 641.5441 Temp = 296.1808
	-PotEng = -4056.8809 E_bond = 0.0091 E_angle = 5.5861
	-E_dihed = 1.5100 E_impro = 0.0000 E_vdwl = 725.1935
	-E_coul = 14695.2087 E_long = -19484.3884 Press = -1171.3587
	-Volume = 11000.7362
	+ 2 1.08993 9.01572e-07
	+ 4 0.944943 0
	+ 5 0.99994 5.88495e-06
	+ 6 109.47 0.000459987
	+---------------- Step 625000 ----- CPU = 2090.3563 (sec) ----------------
	+TotEng = -3341.4003 KinEng = 658.0705 Temp = 303.8106
	+PotEng = -3999.4707 E_bond = 0.0879 E_angle = 4.1536
	+E_dihed = 0.3626 E_impro = 0.0000 E_vdwl = 763.3885
	+E_coul = 14756.3052 E_long = -19523.7685 Press = 263.9200
	+Volume = 11048.0377
	SHAKE stats (type/ave/delta) on step 630000
	- 2 1.09003 2.16043e-06
	- 4 0.945027 0
	- 5 1.00003 6.06952e-06
	- 6 109.47 0.000575785
	----------------- Step 630000 ----- CPU = 1770.5342 (sec) ----------------
	-TotEng = -3426.3793 KinEng = 657.9213 Temp = 303.7417
	-PotEng = -4084.3006 E_bond = 0.0875 E_angle = 5.0029
	-E_dihed = 0.2823 E_impro = 0.0000 E_vdwl = 781.6958
	-E_coul = 14612.8848 E_long = -19484.2539 Press = -814.6387
	-Volume = 11324.7769
	+ 2 1.09008 4.0552e-07
	+ 4 0.945067 0
	+ 5 1.00007 3.80097e-06
	+ 6 109.47 0.000373687
	+---------------- Step 630000 ----- CPU = 2106.1499 (sec) ----------------
	+TotEng = -3383.3076 KinEng = 661.2133 Temp = 305.2615
	+PotEng = -4044.5209 E_bond = 0.7228 E_angle = 5.3979
	+E_dihed = 0.1487 E_impro = 0.0000 E_vdwl = 726.9963
	+E_coul = 14746.7355 E_long = -19524.5222 Press = -735.9769
	+Volume = 10971.2497
	SHAKE stats (type/ave/delta) on step 635000
	- 2 1.09014 1.96276e-07
	- 4 0.945122 0
	- 5 1.00013 5.74063e-06
	- 6 109.47 0.000414893
	----------------- Step 635000 ----- CPU = 1784.1400 (sec) ----------------
	-TotEng = -3429.9888 KinEng = 639.1381 Temp = 295.0701
	-PotEng = -4069.1269 E_bond = 0.4323 E_angle = 5.8549
	-E_dihed = 1.4838 E_impro = 0.0000 E_vdwl = 769.9967
	-E_coul = 14636.1447 E_long = -19483.0392 Press = -57.6115
	-Volume = 10749.5135
	+ 2 1.08995 4.83585e-07
	+ 4 0.944955 0
	+ 5 0.999953 5.20233e-06
	+ 6 109.47 0.000442198
	+---------------- Step 635000 ----- CPU = 2121.9950 (sec) ----------------
	+TotEng = -3381.1018 KinEng = 632.0386 Temp = 291.7924
	+PotEng = -4013.1404 E_bond = 0.4550 E_angle = 3.7050
	+E_dihed = 0.9980 E_impro = 0.0000 E_vdwl = 762.5608
	+E_coul = 14742.8332 E_long = -19523.6924 Press = 501.0542
	+Volume = 10581.4404
	SHAKE stats (type/ave/delta) on step 640000
	- 2 1.08996 1.78661e-06
	- 4 0.944968 0
	- 5 0.999967 5.74429e-06
	- 6 109.47 0.00063483
	----------------- Step 640000 ----- CPU = 1797.8729 (sec) ----------------
	-TotEng = -3379.0598 KinEng = 646.1029 Temp = 298.2855
	-PotEng = -4025.1627 E_bond = 0.1057 E_angle = 5.0802
	-E_dihed = 0.6866 E_impro = 0.0000 E_vdwl = 774.0216
	-E_coul = 14680.3515 E_long = -19485.4083 Press = 42.9618
	-Volume = 11020.1067
	+ 2 1.09004 1.10029e-06
	+ 4 0.945034 0
	+ 5 1.00004 4.68367e-06
	+ 6 109.47 0.000418042
	+---------------- Step 640000 ----- CPU = 2137.3850 (sec) ----------------
	+TotEng = -3433.7665 KinEng = 632.5628 Temp = 292.0344
	+PotEng = -4066.3293 E_bond = 1.1181 E_angle = 3.7478
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 771.5090
	+E_coul = 14681.4695 E_long = -19524.2791 Press = -350.4283
	+Volume = 10977.4857
	SHAKE stats (type/ave/delta) on step 645000
	- 2 1.09004 9.38881e-07
	- 4 0.945032 0
	- 5 1.00003 6.79673e-06
	- 6 109.47 0.000491753
	----------------- Step 645000 ----- CPU = 1811.3353 (sec) ----------------
	-TotEng = -3337.4486 KinEng = 646.5891 Temp = 298.5100
	-PotEng = -3984.0377 E_bond = 0.6837 E_angle = 4.1829
	-E_dihed = 2.3373 E_impro = 0.0000 E_vdwl = 769.6854
	-E_coul = 14724.0496 E_long = -19484.9765 Press = 550.1005
	-Volume = 10807.7081
	+ 2 1.08999 1.14258e-06
	+ 4 0.94499 0
	+ 5 0.99999 4.84649e-06
	+ 6 109.47 0.000514074
	+---------------- Step 645000 ----- CPU = 2153.6321 (sec) ----------------
	+TotEng = -3392.8217 KinEng = 613.8882 Temp = 283.4130
	+PotEng = -4006.7098 E_bond = 0.5503 E_angle = 1.9460
	+E_dihed = 0.0171 E_impro = 0.0000 E_vdwl = 740.4303
	+E_coul = 14775.0338 E_long = -19524.6874 Press = -960.3374
	+Volume = 11162.0216
	SHAKE stats (type/ave/delta) on step 650000
	- 2 1.08982 1.24286e-06
	- 4 0.944848 0
	- 5 0.99984 1.29401e-05
	- 6 109.47 0.00102304
	----------------- Step 650000 ----- CPU = 1824.9110 (sec) ----------------
	-TotEng = -3338.6244 KinEng = 670.5735 Temp = 309.5828
	-PotEng = -4009.1979 E_bond = 0.0430 E_angle = 4.0777
	-E_dihed = 0.1123 E_impro = 0.0000 E_vdwl = 733.9241
	-E_coul = 14736.9312 E_long = -19484.2862 Press = -566.8324
	-Volume = 10979.7486
	+ 2 1.08999 1.18795e-06
	+ 4 0.944989 0
	+ 5 0.99999 8.62951e-06
	+ 6 109.47 0.000665256
	+---------------- Step 650000 ----- CPU = 2169.7838 (sec) ----------------
	+TotEng = -3379.8869 KinEng = 680.5795 Temp = 314.2023
	+PotEng = -4060.4664 E_bond = 0.3250 E_angle = 3.1568
	+E_dihed = 1.0308 E_impro = 0.0000 E_vdwl = 743.1038
	+E_coul = 14714.6850 E_long = -19522.7677 Press = -651.4285
	+Volume = 10871.1094
	SHAKE stats (type/ave/delta) on step 655000
	- 2 1.09019 8.00035e-07
	- 4 0.945164 0
	- 5 1.00017 4.17183e-06
	- 6 109.47 0.000501255
	----------------- Step 655000 ----- CPU = 1839.9271 (sec) ----------------
	-TotEng = -3340.4378 KinEng = 676.1842 Temp = 312.1731
	-PotEng = -4016.6220 E_bond = 0.0799 E_angle = 1.4636
	-E_dihed = 0.2775 E_impro = 0.0000 E_vdwl = 730.3116
	-E_coul = 14737.2957 E_long = -19486.0502 Press = -689.0841
	-Volume = 11111.8886
	+ 2 1.08993 1.16214e-06
	+ 4 0.944939 0
	+ 5 0.999936 3.75661e-06
	+ 6 109.47 0.000391245
	+---------------- Step 655000 ----- CPU = 2187.1735 (sec) ----------------
	+TotEng = -3338.2694 KinEng = 655.0226 Temp = 302.4035
	+PotEng = -3993.2920 E_bond = 1.0948 E_angle = 3.2623
	+E_dihed = 0.0786 E_impro = 0.0000 E_vdwl = 761.5168
	+E_coul = 14764.4705 E_long = -19523.7150 Press = -200.2034
	+Volume = 11230.5996
	SHAKE stats (type/ave/delta) on step 660000
	- 2 1.09002 5.21611e-07
	- 4 0.945018 0
	- 5 1.00002 4.29467e-06
	- 6 109.47 0.000356049
	----------------- Step 660000 ----- CPU = 1854.6982 (sec) ----------------
	-TotEng = -3330.8598 KinEng = 688.0591 Temp = 317.6554
	-PotEng = -4018.9189 E_bond = 0.1588 E_angle = 2.4005
	-E_dihed = 0.7369 E_impro = 0.0000 E_vdwl = 779.5975
	-E_coul = 14684.4778 E_long = -19486.2903 Press = 429.1985
	-Volume = 10932.2984
	+ 2 1.09006 9.54499e-07
	+ 4 0.945054 0
	+ 5 1.00006 3.83511e-06
	+ 6 109.47 0.0003994
	+---------------- Step 660000 ----- CPU = 2204.2673 (sec) ----------------
	+TotEng = -3299.2721 KinEng = 670.4007 Temp = 309.5030
	+PotEng = -3969.6728 E_bond = 0.4709 E_angle = 4.7160
	+E_dihed = 0.2331 E_impro = 0.0000 E_vdwl = 760.6538
	+E_coul = 14787.7774 E_long = -19523.5240 Press = 521.5078
	+Volume = 10878.0820
	SHAKE stats (type/ave/delta) on step 665000
	- 2 1.09008 5.66757e-06
	- 4 0.945068 0
	- 5 1.00007 1.54051e-05
	- 6 109.47 0.00095461
	----------------- Step 665000 ----- CPU = 1869.1014 (sec) ----------------
	-TotEng = -3324.2085 KinEng = 668.7471 Temp = 308.7396
	-PotEng = -3992.9556 E_bond = 0.5034 E_angle = 2.3867
	-E_dihed = 1.1916 E_impro = 0.0000 E_vdwl = 752.8741
	-E_coul = 14734.4076 E_long = -19484.3189 Press = 192.5312
	-Volume = 10912.7906
	+ 2 1.09001 3.96802e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.1595e-05
	+ 6 109.47 0.000781327
	+---------------- Step 665000 ----- CPU = 2221.1573 (sec) ----------------
	+TotEng = -3373.2611 KinEng = 638.1207 Temp = 294.6004
	+PotEng = -4011.3819 E_bond = 0.3379 E_angle = 3.3448
	+E_dihed = 0.7986 E_impro = 0.0000 E_vdwl = 719.4718
	+E_coul = 14790.6900 E_long = -19526.0251 Press = -813.8978
	+Volume = 10903.4579
	SHAKE stats (type/ave/delta) on step 670000
	- 2 1.09008 1.50038e-07
	- 4 0.945072 0
	- 5 1.00008 3.40696e-06
	- 6 109.47 0.000384626
	----------------- Step 670000 ----- CPU = 1883.5666 (sec) ----------------
	-TotEng = -3356.5837 KinEng = 639.4241 Temp = 295.2021
	-PotEng = -3996.0077 E_bond = 0.1900 E_angle = 2.4690
	-E_dihed = 0.2703 E_impro = 0.0000 E_vdwl = 747.6433
	-E_coul = 14737.2179 E_long = -19483.7983 Press = 15.4925
	-Volume = 10967.0412
	+ 2 1.08997 1.27437e-06
	+ 4 0.94497 0
	+ 5 0.999969 5.07431e-06
	+ 6 109.47 0.000485576
	+---------------- Step 670000 ----- CPU = 2238.6731 (sec) ----------------
	+TotEng = -3394.9452 KinEng = 644.7915 Temp = 297.6801
	+PotEng = -4039.7367 E_bond = 0.1685 E_angle = 3.5506
	+E_dihed = 0.9383 E_impro = 0.0000 E_vdwl = 686.9271
	+E_coul = 14795.3221 E_long = -19526.6432 Press = -1718.8436
	+Volume = 10949.1526
	SHAKE stats (type/ave/delta) on step 675000
	- 2 1.0899 1.66367e-07
	- 4 0.944911 0
	- 5 0.999906 4.10066e-06
	- 6 109.47 0.00042132
	----------------- Step 675000 ----- CPU = 1897.9511 (sec) ----------------
	-TotEng = -3423.9882 KinEng = 675.1957 Temp = 311.7168
	-PotEng = -4099.1839 E_bond = 0.6182 E_angle = 6.1560
	-E_dihed = 1.4043 E_impro = 0.0000 E_vdwl = 793.0696
	-E_coul = 14583.1459 E_long = -19483.5779 Press = 11.7747
	-Volume = 10819.8726
	+ 2 1.08996 1.06636e-06
	+ 4 0.944962 0
	+ 5 0.999962 4.79586e-06
	+ 6 109.47 0.000694253
	+---------------- Step 675000 ----- CPU = 2256.0094 (sec) ----------------
	+TotEng = -3427.2262 KinEng = 637.3277 Temp = 294.2343
	+PotEng = -4064.5539 E_bond = 0.9837 E_angle = 4.0225
	+E_dihed = 0.5557 E_impro = 0.0000 E_vdwl = 781.5461
	+E_coul = 14672.7785 E_long = -19524.4403 Press = 380.2276
	+Volume = 10761.0599
	SHAKE stats (type/ave/delta) on step 680000
	- 2 1.08984 3.4547e-06
	- 4 0.94486 0
	- 5 0.999853 7.05809e-06
	- 6 109.47 0.000640519
	----------------- Step 680000 ----- CPU = 1912.1292 (sec) ----------------
	-TotEng = -3382.0324 KinEng = 648.9096 Temp = 299.5813
	-PotEng = -4030.9421 E_bond = 0.0912 E_angle = 3.5418
	-E_dihed = 0.3152 E_impro = 0.0000 E_vdwl = 773.0556
	-E_coul = 14677.9591 E_long = -19485.9049 Press = 525.0382
	-Volume = 10752.2642
	+ 2 1.0901 6.73787e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.88273e-06
	+ 6 109.47 0.000451222
	+---------------- Step 680000 ----- CPU = 2273.4247 (sec) ----------------
	+TotEng = -3417.4682 KinEng = 659.9508 Temp = 304.6786
	+PotEng = -4077.4190 E_bond = 0.1560 E_angle = 3.6896
	+E_dihed = 0.2875 E_impro = 0.0000 E_vdwl = 756.6546
	+E_coul = 14686.9923 E_long = -19525.1990 Press = -515.7447
	+Volume = 10829.5186
	SHAKE stats (type/ave/delta) on step 685000
	- 2 1.08989 3.54247e-06
	- 4 0.944909 1.77636e-15
	- 5 0.999902 1.45438e-05
	- 6 109.47 0.00116311
	----------------- Step 685000 ----- CPU = 1927.2333 (sec) ----------------
	-TotEng = -3325.2091 KinEng = 692.5700 Temp = 319.7379
	-PotEng = -4017.7790 E_bond = 0.9224 E_angle = 4.0923
	-E_dihed = 0.2925 E_impro = 0.0000 E_vdwl = 773.8885
	-E_coul = 14687.1639 E_long = -19484.1386 Press = 321.9600
	-Volume = 11127.5323
	+ 2 1.09 1.84605e-06
	+ 4 0.944997 0
	+ 5 0.999999 8.12759e-06
	+ 6 109.47 0.00065012
	+---------------- Step 685000 ----- CPU = 2291.0383 (sec) ----------------
	+TotEng = -3451.6837 KinEng = 636.0240 Temp = 293.6324
	+PotEng = -4087.7077 E_bond = 1.2157 E_angle = 3.2001
	+E_dihed = 1.7698 E_impro = 0.0000 E_vdwl = 811.7225
	+E_coul = 14618.0671 E_long = -19523.6830 Press = 669.7807
	+Volume = 10731.7311
	SHAKE stats (type/ave/delta) on step 690000
	- 2 1.08992 6.33978e-07
	- 4 0.944934 0
	- 5 0.999931 5.49494e-06
	- 6 109.47 0.000491455
	----------------- Step 690000 ----- CPU = 1941.4091 (sec) ----------------
	-TotEng = -3349.8030 KinEng = 656.7020 Temp = 303.1788
	-PotEng = -4006.5050 E_bond = 0.7664 E_angle = 5.4918
	-E_dihed = 1.0823 E_impro = 0.0000 E_vdwl = 763.2978
	-E_coul = 14704.8943 E_long = -19482.0375 Press = -57.9033
	-Volume = 11130.0184
	+ 2 1.08991 1.50339e-06
	+ 4 0.94492 0
	+ 5 0.999917 9.70959e-06
	+ 6 109.47 0.000637995
	+---------------- Step 690000 ----- CPU = 2308.0911 (sec) ----------------
	+TotEng = -3392.3814 KinEng = 653.6006 Temp = 301.7469
	+PotEng = -4045.9820 E_bond = 1.5704 E_angle = 6.1084
	+E_dihed = 1.8420 E_impro = 0.0000 E_vdwl = 784.8589
	+E_coul = 14682.6936 E_long = -19523.0554 Press = -143.9003
	+Volume = 11058.3179
	SHAKE stats (type/ave/delta) on step 695000
	- 2 1.08981 3.60803e-06
	- 4 0.944831 0
	- 5 0.999822 5.78888e-06
	- 6 109.47 0.000533381
	----------------- Step 695000 ----- CPU = 1955.3336 (sec) ----------------
	-TotEng = -3365.2736 KinEng = 666.2094 Temp = 307.5680
	-PotEng = -4031.4830 E_bond = 0.0686 E_angle = 2.1903
	-E_dihed = 0.1142 E_impro = 0.0000 E_vdwl = 749.4699
	-E_coul = 14700.4949 E_long = -19483.8210 Press = -195.5241
	-Volume = 10912.5905
	+ 2 1.08999 6.68906e-06
	+ 4 0.944995 0
	+ 5 0.999996 1.04656e-05
	+ 6 109.47 0.000847128
	+---------------- Step 695000 ----- CPU = 2325.0785 (sec) ----------------
	+TotEng = -3375.1354 KinEng = 652.8897 Temp = 301.4188
	+PotEng = -4028.0252 E_bond = 0.7906 E_angle = 5.7754
	+E_dihed = 1.2712 E_impro = 0.0000 E_vdwl = 760.3818
	+E_coul = 14725.8304 E_long = -19522.0746 Press = -378.1877
	+Volume = 11101.4550
	SHAKE stats (type/ave/delta) on step 700000
	- 2 1.08997 4.99113e-07
	- 4 0.944975 0
	- 5 0.999975 4.14299e-06
	- 6 109.47 0.000380162
	----------------- Step 700000 ----- CPU = 1969.5038 (sec) ----------------
	-TotEng = -3314.3115 KinEng = 681.6142 Temp = 314.6800
	-PotEng = -3995.9257 E_bond = 0.4610 E_angle = 1.4682
	-E_dihed = 0.0500 E_impro = 0.0000 E_vdwl = 746.7997
	-E_coul = 14739.2287 E_long = -19483.9333 Press = 276.3115
	-Volume = 10868.6164
	+ 2 1.09011 4.7823e-07
	+ 4 0.945096 0
	+ 5 1.0001 4.75318e-06
	+ 6 109.47 0.000483187
	+---------------- Step 700000 ----- CPU = 2342.2721 (sec) ----------------
	+TotEng = -3410.3445 KinEng = 672.1026 Temp = 310.2887
	+PotEng = -4082.4471 E_bond = 2.0874 E_angle = 4.2979
	+E_dihed = 0.1582 E_impro = 0.0000 E_vdwl = 782.6019
	+E_coul = 14653.6061 E_long = -19525.1985 Press = -301.4008
	+Volume = 10879.6530
	SHAKE stats (type/ave/delta) on step 705000
	- 2 1.09004 3.59835e-06
	- 4 0.945034 0
	- 5 1.00004 8.90415e-06
	- 6 109.47 0.000791423
	----------------- Step 705000 ----- CPU = 1984.2620 (sec) ----------------
	-TotEng = -3323.5165 KinEng = 649.7522 Temp = 299.9703
	-PotEng = -3973.2687 E_bond = 1.0326 E_angle = 5.2766
	-E_dihed = 0.9114 E_impro = 0.0000 E_vdwl = 680.7514
	-E_coul = 14823.7679 E_long = -19485.0085 Press = -1407.5465
	-Volume = 11032.3210
	+ 2 1.08987 2.76545e-06
	+ 4 0.944889 0
	+ 5 0.999883 7.75452e-06
	+ 6 109.47 0.00060266
	+---------------- Step 705000 ----- CPU = 2359.4334 (sec) ----------------
	+TotEng = -3375.0050 KinEng = 636.1284 Temp = 293.6806
	+PotEng = -4011.1334 E_bond = 0.0391 E_angle = 5.9031
	+E_dihed = 0.8404 E_impro = 0.0000 E_vdwl = 707.9153
	+E_coul = 14800.1424 E_long = -19525.9735 Press = -1152.7971
	+Volume = 10996.2518
	SHAKE stats (type/ave/delta) on step 710000
	- 2 1.08992 5.95306e-08
	- 4 0.944926 0
	- 5 0.999923 4.20571e-06
	- 6 109.47 0.000385732
	----------------- Step 710000 ----- CPU = 1999.1487 (sec) ----------------
	-TotEng = -3364.7662 KinEng = 637.6770 Temp = 294.3955
	-PotEng = -4002.4431 E_bond = 0.7630 E_angle = 1.6166
	-E_dihed = 0.1803 E_impro = 0.0000 E_vdwl = 784.6639
	-E_coul = 14696.0254 E_long = -19485.6922 Press = 350.3979
	-Volume = 11110.2425
	+ 2 1.09 1.47497e-06
	+ 4 0.944999 3.33067e-16
	+ 5 1 6.35816e-06
	+ 6 109.47 0.000476458
	+---------------- Step 710000 ----- CPU = 2376.5990 (sec) ----------------
	+TotEng = -3404.5250 KinEng = 657.6858 Temp = 303.6330
	+PotEng = -4062.2108 E_bond = 0.0930 E_angle = 8.0852
	+E_dihed = 0.9411 E_impro = 0.0000 E_vdwl = 833.4096
	+E_coul = 14616.4197 E_long = -19521.1594 Press = 757.7900
	+Volume = 11008.2078
	SHAKE stats (type/ave/delta) on step 715000
	- 2 1.09017 2.65019e-06
	- 4 0.945144 0
	- 5 1.00015 4.76132e-06
	- 6 109.47 0.000509562
	----------------- Step 715000 ----- CPU = 2013.8236 (sec) ----------------
	-TotEng = -3364.2952 KinEng = 661.5848 Temp = 305.4330
	-PotEng = -4025.8799 E_bond = 0.4924 E_angle = 3.0287
	-E_dihed = 0.1138 E_impro = 0.0000 E_vdwl = 802.6953
	-E_coul = 14651.5957 E_long = -19483.8058 Press = 1280.3310
	-Volume = 10646.0306
	+ 2 1.09004 2.7133e-07
	+ 4 0.945035 0
	+ 5 1.00004 5.0765e-06
	+ 6 109.47 0.000427261
	+---------------- Step 715000 ----- CPU = 2393.5160 (sec) ----------------
	+TotEng = -3383.0713 KinEng = 637.2468 Temp = 294.1969
	+PotEng = -4020.3181 E_bond = 0.5830 E_angle = 2.4103
	+E_dihed = 1.4641 E_impro = 0.0000 E_vdwl = 750.5715
	+E_coul = 14748.3732 E_long = -19523.7203 Press = -65.0236
	+Volume = 10945.8813
	SHAKE stats (type/ave/delta) on step 720000
	- 2 1.08983 5.06007e-06
	- 4 0.944855 0
	- 5 0.999848 8.70991e-06
	- 6 109.47 0.00111461
	----------------- Step 720000 ----- CPU = 2027.7968 (sec) ----------------
	-TotEng = -3354.5297 KinEng = 669.8831 Temp = 309.2641
	-PotEng = -4024.4128 E_bond = 0.5309 E_angle = 3.1914
	-E_dihed = 0.6236 E_impro = 0.0000 E_vdwl = 778.7257
	-E_coul = 14677.3757 E_long = -19484.8601 Press = 110.8107
	-Volume = 11014.9881
	+ 2 1.09005 1.08453e-06
	+ 4 0.945042 0
	+ 5 1.00005 5.24543e-06
	+ 6 109.47 0.000401172
	+---------------- Step 720000 ----- CPU = 2410.1948 (sec) ----------------
	+TotEng = -3419.3571 KinEng = 636.5518 Temp = 293.8761
	+PotEng = -4055.9089 E_bond = 1.7217 E_angle = 2.3594
	+E_dihed = 0.1587 E_impro = 0.0000 E_vdwl = 766.2898
	+E_coul = 14698.7625 E_long = -19525.2011 Press = -106.3371
	+Volume = 10795.2171
	SHAKE stats (type/ave/delta) on step 725000
	- 2 1.09002 1.67207e-06
	- 4 0.945021 0
	- 5 1.00002 6.30534e-06
	- 6 109.47 0.00061836
	----------------- Step 725000 ----- CPU = 2042.5730 (sec) ----------------
	-TotEng = -3340.5556 KinEng = 678.1137 Temp = 313.0639
	-PotEng = -4018.6693 E_bond = 0.0774 E_angle = 3.7826
	-E_dihed = 1.0463 E_impro = 0.0000 E_vdwl = 746.7510
	-E_coul = 14714.8674 E_long = -19485.1940 Press = -352.8915
	-Volume = 10977.2759
	+ 2 1.09004 8.60825e-07
	+ 4 0.945031 0
	+ 5 1.00003 4.46576e-06
	+ 6 109.47 0.000456992
	+---------------- Step 725000 ----- CPU = 2426.4733 (sec) ----------------
	+TotEng = -3356.1907 KinEng = 663.9835 Temp = 306.5404
	+PotEng = -4020.1742 E_bond = 0.5104 E_angle = 4.7678
	+E_dihed = 1.1409 E_impro = 0.0000 E_vdwl = 767.0581
	+E_coul = 14730.8143 E_long = -19524.4658 Press = 85.0776
	+Volume = 10900.5085
	SHAKE stats (type/ave/delta) on step 730000
	- 2 1.09004 2.49739e-06
	- 4 0.945036 0
	- 5 1.00004 6.92086e-06
	- 6 109.47 0.000613237
	----------------- Step 730000 ----- CPU = 2057.0894 (sec) ----------------
	-TotEng = -3362.7162 KinEng = 654.7612 Temp = 302.2828
	-PotEng = -4017.4774 E_bond = 0.7352 E_angle = 4.2569
	-E_dihed = 1.6873 E_impro = 0.0000 E_vdwl = 817.5948
	-E_coul = 14643.3532 E_long = -19485.1048 Press = 710.5493
	-Volume = 11121.5676
	+ 2 1.09006 6.22037e-07
	+ 4 0.945048 0
	+ 5 1.00005 4.52861e-06
	+ 6 109.47 0.000378751
	+---------------- Step 730000 ----- CPU = 2442.8504 (sec) ----------------
	+TotEng = -3415.5899 KinEng = 623.4666 Temp = 287.8350
	+PotEng = -4039.0566 E_bond = 0.0159 E_angle = 5.3281
	+E_dihed = 0.0947 E_impro = 0.0000 E_vdwl = 743.1674
	+E_coul = 14734.9287 E_long = -19522.5913 Press = -858.2383
	+Volume = 11061.5377
	SHAKE stats (type/ave/delta) on step 735000
	- 2 1.08992 3.21205e-07
	- 4 0.944929 0
	- 5 0.999926 4.80178e-06
	- 6 109.47 0.000422471
	----------------- Step 735000 ----- CPU = 2071.3590 (sec) ----------------
	-TotEng = -3375.9540 KinEng = 636.7914 Temp = 293.9867
	-PotEng = -4012.7454 E_bond = 1.4741 E_angle = 5.8489
	-E_dihed = 1.1169 E_impro = 0.0000 E_vdwl = 725.4818
	-E_coul = 14737.9388 E_long = -19484.6060 Press = -432.3902
	-Volume = 10906.4065
	+ 2 1.09003 6.53372e-07
	+ 4 0.945024 0
	+ 5 1.00003 4.10883e-06
	+ 6 109.47 0.000486168
	+---------------- Step 735000 ----- CPU = 2459.7634 (sec) ----------------
	+TotEng = -3353.3328 KinEng = 629.1624 Temp = 290.4646
	+PotEng = -3982.4952 E_bond = 1.2833 E_angle = 7.0045
	+E_dihed = 1.4477 E_impro = 0.0000 E_vdwl = 724.1212
	+E_coul = 14808.4403 E_long = -19524.7923 Press = -742.4345
	+Volume = 11034.2855
	SHAKE stats (type/ave/delta) on step 740000
	- 2 1.09002 5.54356e-07
	- 4 0.945017 0
	- 5 1.00002 5.01279e-06
	- 6 109.47 0.000423854
	----------------- Step 740000 ----- CPU = 2086.1100 (sec) ----------------
	-TotEng = -3331.5597 KinEng = 646.3535 Temp = 298.4012
	-PotEng = -3977.9133 E_bond = 0.3932 E_angle = 4.2238
	-E_dihed = 0.0831 E_impro = 0.0000 E_vdwl = 698.9705
	-E_coul = 14798.8993 E_long = -19480.4830 Press = -1213.0200
	-Volume = 11200.1792
	+ 2 1.08995 4.91087e-06
	+ 4 0.944955 0
	+ 5 0.999954 8.21075e-06
	+ 6 109.47 0.000857949
	+---------------- Step 740000 ----- CPU = 2477.3163 (sec) ----------------
	+TotEng = -3399.5624 KinEng = 675.4637 Temp = 311.8405
	+PotEng = -4075.0261 E_bond = 1.5994 E_angle = 4.1828
	+E_dihed = 0.2443 E_impro = 0.0000 E_vdwl = 787.2512
	+E_coul = 14658.3599 E_long = -19526.6636 Press = 85.0082
	+Volume = 11023.3945
	SHAKE stats (type/ave/delta) on step 745000
	- 2 1.09005 8.06734e-07
	- 4 0.945042 0
	- 5 1.00005 4.08558e-06
	- 6 109.47 0.000483985
	----------------- Step 745000 ----- CPU = 2101.3129 (sec) ----------------
	-TotEng = -3356.4365 KinEng = 660.3879 Temp = 304.8805
	-PotEng = -4016.8244 E_bond = 0.0142 E_angle = 3.8701
	-E_dihed = 0.2434 E_impro = 0.0000 E_vdwl = 745.0097
	-E_coul = 14720.1137 E_long = -19486.0755 Press = -374.8995
	-Volume = 10883.7978
	+ 2 1.09007 8.63753e-07
	+ 4 0.945062 0
	+ 5 1.00007 5.29244e-06
	+ 6 109.47 0.000497228
	+---------------- Step 745000 ----- CPU = 2494.4263 (sec) ----------------
	+TotEng = -3446.4943 KinEng = 632.3081 Temp = 291.9169
	+PotEng = -4078.8024 E_bond = 0.2799 E_angle = 4.8706
	+E_dihed = 0.4296 E_impro = 0.0000 E_vdwl = 795.0044
	+E_coul = 14648.2099 E_long = -19527.5969 Press = -37.5579
	+Volume = 11018.5477
	SHAKE stats (type/ave/delta) on step 750000
	- 2 1.08992 1.33927e-06
	- 4 0.944932 0
	- 5 0.999929 7.80035e-06
	- 6 109.47 0.000679757
	----------------- Step 750000 ----- CPU = 2115.5553 (sec) ----------------
	-TotEng = -3406.6318 KinEng = 658.1992 Temp = 303.8700
	-PotEng = -4064.8310 E_bond = 0.3887 E_angle = 4.3609
	-E_dihed = 0.1331 E_impro = 0.0000 E_vdwl = 724.3507
	-E_coul = 14691.1213 E_long = -19485.1857 Press = -1233.1246
	-Volume = 11046.0282
	+ 2 1.08998 3.37554e-06
	+ 4 0.944981 0
	+ 5 0.999981 9.77923e-06
	+ 6 109.47 0.000958666
	+---------------- Step 750000 ----- CPU = 2511.5783 (sec) ----------------
	+TotEng = -3313.2384 KinEng = 682.2871 Temp = 314.9906
	+PotEng = -3995.5254 E_bond = 0.0919 E_angle = 5.4825
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.8103
	+E_coul = 14755.4440 E_long = -19526.5970 Press = -84.5914
	+Volume = 11181.0169
	SHAKE stats (type/ave/delta) on step 755000
	- 2 1.0899 1.02444e-06
	- 4 0.944914 0
	- 5 0.999911 6.93694e-06
	- 6 109.47 0.000546393
	----------------- Step 755000 ----- CPU = 2129.5645 (sec) ----------------
	-TotEng = -3305.7701 KinEng = 674.7983 Temp = 311.5333
	-PotEng = -3980.5684 E_bond = 1.5948 E_angle = 4.2719
	-E_dihed = 0.1672 E_impro = 0.0000 E_vdwl = 760.6787
	-E_coul = 14737.9890 E_long = -19485.2698 Press = 394.7430
	-Volume = 10972.3263
	+ 2 1.08997 5.38679e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.76369e-06
	+ 6 109.47 0.000422756
	+---------------- Step 755000 ----- CPU = 2527.4648 (sec) ----------------
	+TotEng = -3355.1562 KinEng = 654.4692 Temp = 302.1480
	+PotEng = -4009.6253 E_bond = 0.3303 E_angle = 4.3375
	+E_dihed = 1.3029 E_impro = 0.0000 E_vdwl = 777.3543
	+E_coul = 14728.6470 E_long = -19521.5973 Press = 76.9401
	+Volume = 11221.9869
	SHAKE stats (type/ave/delta) on step 760000
	- 2 1.09003 1.38922e-06
	- 4 0.945028 0
	- 5 1.00003 8.28845e-06
	- 6 109.47 0.000605372
	----------------- Step 760000 ----- CPU = 2142.8283 (sec) ----------------
	-TotEng = -3372.0893 KinEng = 641.7223 Temp = 296.2631
	-PotEng = -4013.8117 E_bond = 1.6931 E_angle = 1.0754
	-E_dihed = 1.3002 E_impro = 0.0000 E_vdwl = 734.3569
	-E_coul = 14731.1310 E_long = -19483.3681 Press = -734.2443
	-Volume = 11135.3757
	+ 2 1.09 2.14549e-07
	+ 4 0.945 0
	+ 5 1 3.75182e-06
	+ 6 109.47 0.000424065
	+---------------- Step 760000 ----- CPU = 2543.4101 (sec) ----------------
	+TotEng = -3333.6318 KinEng = 623.1910 Temp = 287.7078
	+PotEng = -3956.8228 E_bond = 1.3506 E_angle = 2.7575
	+E_dihed = 0.2224 E_impro = 0.0000 E_vdwl = 728.6118
	+E_coul = 14835.1080 E_long = -19524.8732 Press = -451.9537
	+Volume = 11042.3242
	SHAKE stats (type/ave/delta) on step 765000
	- 2 1.08997 3.68392e-07
	- 4 0.944974 0
	- 5 0.999974 4.30167e-06
	- 6 109.47 0.000449622
	----------------- Step 765000 ----- CPU = 2155.7195 (sec) ----------------
	-TotEng = -3350.8164 KinEng = 655.2226 Temp = 302.4958
	-PotEng = -4006.0390 E_bond = 0.7021 E_angle = 3.8007
	-E_dihed = 0.0785 E_impro = 0.0000 E_vdwl = 741.5723
	-E_coul = 14730.2289 E_long = -19482.4215 Press = -212.3383
	-Volume = 10898.0451
	+ 2 1.0899 1.33506e-06
	+ 4 0.944912 0
	+ 5 0.999908 6.23788e-06
	+ 6 109.47 0.000479289
	+---------------- Step 765000 ----- CPU = 2559.4027 (sec) ----------------
	+TotEng = -3383.6365 KinEng = 650.8214 Temp = 300.4639
	+PotEng = -4034.4579 E_bond = 1.5394 E_angle = 3.5237
	+E_dihed = 0.2340 E_impro = 0.0000 E_vdwl = 719.2269
	+E_coul = 14765.3307 E_long = -19524.3127 Press = -1108.2565
	+Volume = 11071.9525
	SHAKE stats (type/ave/delta) on step 770000
	- 2 1.08992 5.5113e-07
	- 4 0.944932 0
	- 5 0.999928 8.49535e-06
	- 6 109.47 0.000728548
	----------------- Step 770000 ----- CPU = 2168.9451 (sec) ----------------
	-TotEng = -3404.6644 KinEng = 663.1412 Temp = 306.1515
	-PotEng = -4067.8055 E_bond = 0.4980 E_angle = 1.8294
	-E_dihed = 0.4610 E_impro = 0.0000 E_vdwl = 854.9214
	-E_coul = 14557.6745 E_long = -19483.1899 Press = 1572.4752
	-Volume = 10766.4626
	+ 2 1.09 1.81888e-07
	+ 4 0.944996 0
	+ 5 0.999996 4.15705e-06
	+ 6 109.47 0.000368952
	+---------------- Step 770000 ----- CPU = 2575.2147 (sec) ----------------
	+TotEng = -3410.0422 KinEng = 624.6251 Temp = 288.3699
	+PotEng = -4034.6673 E_bond = 0.3836 E_angle = 3.7222
	+E_dihed = 1.1695 E_impro = 0.0000 E_vdwl = 798.7539
	+E_coul = 14686.2009 E_long = -19524.8974 Press = 859.7046
	+Volume = 10783.3247
	SHAKE stats (type/ave/delta) on step 775000
	- 2 1.08985 4.48507e-06
	- 4 0.944866 0
	- 5 0.99986 8.19905e-06
	- 6 109.47 0.00090855
	----------------- Step 775000 ----- CPU = 2182.2563 (sec) ----------------
	-TotEng = -3341.7051 KinEng = 660.4446 Temp = 304.9066
	-PotEng = -4002.1498 E_bond = 0.2246 E_angle = 1.5810
	-E_dihed = 0.4906 E_impro = 0.0000 E_vdwl = 727.1610
	-E_coul = 14753.6843 E_long = -19485.2913 Press = -325.4623
	-Volume = 10814.9148
	+ 2 1.08984 1.05707e-07
	+ 4 0.944864 1.44329e-15
	+ 5 0.999857 3.45067e-06
	+ 6 109.47 0.000365441
	+---------------- Step 775000 ----- CPU = 2591.1911 (sec) ----------------
	+TotEng = -3362.3490 KinEng = 638.2882 Temp = 294.6777
	+PotEng = -4000.6372 E_bond = 0.3050 E_angle = 3.3470
	+E_dihed = 0.1445 E_impro = 0.0000 E_vdwl = 768.7525
	+E_coul = 14751.2861 E_long = -19524.4724 Press = 529.0621
	+Volume = 10751.9570
	SHAKE stats (type/ave/delta) on step 780000
	- 2 1.08985 8.09403e-07
	- 4 0.944874 0
	- 5 0.999868 5.69081e-06
	- 6 109.47 0.000409383
	----------------- Step 780000 ----- CPU = 2196.2021 (sec) ----------------
	-TotEng = -3361.6678 KinEng = 657.1784 Temp = 303.3987
	-PotEng = -4018.8462 E_bond = 0.0931 E_angle = 2.6450
	-E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 750.8341
	-E_coul = 14711.4438 E_long = -19484.6889 Press = -347.0339
	-Volume = 10952.7846
	+ 2 1.09007 4.87174e-07
	+ 4 0.945064 0
	+ 5 1.00007 7.26359e-06
	+ 6 109.47 0.000449812
	+---------------- Step 780000 ----- CPU = 2608.5461 (sec) ----------------
	+TotEng = -3382.9031 KinEng = 660.2247 Temp = 304.8051
	+PotEng = -4043.1278 E_bond = 0.6095 E_angle = 5.4466
	+E_dihed = 1.0010 E_impro = 0.0000 E_vdwl = 747.3875
	+E_coul = 14726.4889 E_long = -19524.0614 Press = -172.6642
	+Volume = 10785.7032
	SHAKE stats (type/ave/delta) on step 785000
	- 2 1.09006 2.6017e-06
	- 4 0.94505 0
	- 5 1.00005 7.46719e-06
	- 6 109.47 0.00054446
	----------------- Step 785000 ----- CPU = 2210.0317 (sec) ----------------
	-TotEng = -3365.1961 KinEng = 649.5410 Temp = 299.8727
	-PotEng = -4014.7371 E_bond = 0.5360 E_angle = 3.1598
	-E_dihed = 1.6374 E_impro = 0.0000 E_vdwl = 710.7025
	-E_coul = 14750.4453 E_long = -19481.2181 Press = -1152.0022
	-Volume = 11123.0462
	+ 2 1.09011 1.59697e-06
	+ 4 0.945096 0
	+ 5 1.0001 7.91446e-06
	+ 6 109.47 0.000673622
	+---------------- Step 785000 ----- CPU = 2625.7111 (sec) ----------------
	+TotEng = -3418.4403 KinEng = 641.3510 Temp = 296.0917
	+PotEng = -4059.7913 E_bond = 1.8450 E_angle = 2.7684
	+E_dihed = 0.8972 E_impro = 0.0000 E_vdwl = 755.0241
	+E_coul = 14703.2792 E_long = -19523.6052 Press = -545.3346
	+Volume = 10883.9931
	SHAKE stats (type/ave/delta) on step 790000
	- 2 1.08995 1.73067e-06
	- 4 0.944956 2.88658e-15
	- 5 0.999954 6.58153e-06
	- 6 109.47 0.00104032
	----------------- Step 790000 ----- CPU = 2223.8751 (sec) ----------------
	-TotEng = -3411.3972 KinEng = 644.5951 Temp = 297.5894
	-PotEng = -4055.9923 E_bond = 0.6755 E_angle = 1.7033
	-E_dihed = 0.6952 E_impro = 0.0000 E_vdwl = 789.0770
	-E_coul = 14635.9845 E_long = -19484.1278 Press = 207.5628
	-Volume = 10959.0199
	+ 2 1.09005 1.16873e-06
	+ 4 0.945041 0
	+ 5 1.00004 4.81891e-06
	+ 6 109.47 0.000768013
	+---------------- Step 790000 ----- CPU = 2642.8288 (sec) ----------------
	+TotEng = -3386.0782 KinEng = 640.2510 Temp = 295.5839
	+PotEng = -4026.3292 E_bond = 0.9437 E_angle = 2.9346
	+E_dihed = 0.5450 E_impro = 0.0000 E_vdwl = 770.5248
	+E_coul = 14724.5263 E_long = -19525.8036 Press = -71.9315
	+Volume = 11018.2590
	SHAKE stats (type/ave/delta) on step 795000
	- 2 1.08995 1.30927e-07
	- 4 0.944955 0
	- 5 0.999954 5.39578e-06
	- 6 109.47 0.000430975
	----------------- Step 795000 ----- CPU = 2237.4674 (sec) ----------------
	-TotEng = -3353.6068 KinEng = 658.2266 Temp = 303.8826
	-PotEng = -4011.8334 E_bond = 0.2038 E_angle = 2.8730
	-E_dihed = 1.2321 E_impro = 0.0000 E_vdwl = 776.5255
	-E_coul = 14692.5171 E_long = -19485.1848 Press = 600.5668
	-Volume = 10850.3104
	+ 2 1.08999 1.83724e-07
	+ 4 0.944995 0
	+ 5 0.999995 3.73724e-06
	+ 6 109.47 0.000374569
	+---------------- Step 795000 ----- CPU = 2659.7590 (sec) ----------------
	+TotEng = -3348.6060 KinEng = 688.1258 Temp = 317.6861
	+PotEng = -4036.7318 E_bond = 0.5016 E_angle = 4.9448
	+E_dihed = 0.8799 E_impro = 0.0000 E_vdwl = 749.3805
	+E_coul = 14733.5949 E_long = -19526.0334 Press = -220.4055
	+Volume = 10953.0332
	SHAKE stats (type/ave/delta) on step 800000
	- 2 1.09006 1.30857e-06
	- 4 0.945051 0
	- 5 1.00006 5.78007e-06
	- 6 109.47 0.000469349
	----------------- Step 800000 ----- CPU = 2251.3589 (sec) ----------------
	-TotEng = -3355.7773 KinEng = 637.5836 Temp = 294.3524
	-PotEng = -3993.3609 E_bond = 0.0954 E_angle = 2.6424
	-E_dihed = 0.6531 E_impro = 0.0000 E_vdwl = 777.4235
	-E_coul = 14708.6323 E_long = -19482.8076 Press = 328.9856
	-Volume = 10955.5071
	+ 2 1.09001 1.9673e-07
	+ 4 0.945005 0
	+ 5 1.00001 3.80442e-06
	+ 6 109.47 0.000371244
	+---------------- Step 800000 ----- CPU = 2676.7516 (sec) ----------------
	+TotEng = -3320.6269 KinEng = 655.3311 Temp = 302.5459
	+PotEng = -3975.9580 E_bond = 0.7558 E_angle = 5.6874
	+E_dihed = 2.3708 E_impro = 0.0000 E_vdwl = 728.9088
	+E_coul = 14809.3692 E_long = -19523.0500 Press = -340.5045
	+Volume = 10906.7727
	SHAKE stats (type/ave/delta) on step 805000
	- 2 1.08991 2.60359e-07
	- 4 0.944921 0
	- 5 0.999918 4.67737e-06
	- 6 109.47 0.00039218
	----------------- Step 805000 ----- CPU = 2265.0319 (sec) ----------------
	-TotEng = -3385.4046 KinEng = 644.0387 Temp = 297.3325
	-PotEng = -4029.4433 E_bond = 1.3818 E_angle = 2.6089
	-E_dihed = 0.1268 E_impro = 0.0000 E_vdwl = 713.4838
	-E_coul = 14737.0487 E_long = -19484.0933 Press = -948.8764
	-Volume = 11026.5266
	+ 2 1.08994 5.0155e-07
	+ 4 0.944952 0
	+ 5 0.999948 4.01737e-06
	+ 6 109.47 0.000351628
	+---------------- Step 805000 ----- CPU = 2693.9121 (sec) ----------------
	+TotEng = -3371.2581 KinEng = 666.3401 Temp = 307.6284
	+PotEng = -4037.5982 E_bond = 0.1205 E_angle = 3.1289
	+E_dihed = 0.3302 E_impro = 0.0000 E_vdwl = 767.6212
	+E_coul = 14715.2046 E_long = -19524.0036 Press = -131.4616
	+Volume = 10866.5170
	SHAKE stats (type/ave/delta) on step 810000
	- 2 1.09017 9.59654e-07
	- 4 0.945144 0
	- 5 1.00015 5.18022e-06
	- 6 109.47 0.000460974
	----------------- Step 810000 ----- CPU = 2279.6203 (sec) ----------------
	-TotEng = -3397.1219 KinEng = 668.1547 Temp = 308.4661
	-PotEng = -4065.2766 E_bond = 0.0012 E_angle = 1.4747
	-E_dihed = 0.0403 E_impro = 0.0000 E_vdwl = 775.1348
	-E_coul = 14643.8740 E_long = -19485.8017 Press = -15.0169
	-Volume = 10918.8458
	+ 2 1.08996 3.23673e-07
	+ 4 0.944968 0
	+ 5 0.999968 5.2336e-06
	+ 6 109.47 0.000385289
	+---------------- Step 810000 ----- CPU = 2710.7037 (sec) ----------------
	+TotEng = -3371.8048 KinEng = 632.4909 Temp = 292.0013
	+PotEng = -4004.2957 E_bond = 0.1565 E_angle = 3.2632
	+E_dihed = 0.4125 E_impro = 0.0000 E_vdwl = 727.5521
	+E_coul = 14790.8352 E_long = -19526.5152 Press = -929.4582
	+Volume = 11156.8704
	SHAKE stats (type/ave/delta) on step 815000
	- 2 1.09 2.51244e-06
	- 4 0.945003 0
	- 5 1 7.69842e-06
	- 6 109.47 0.000781532
	----------------- Step 815000 ----- CPU = 2294.5029 (sec) ----------------
	-TotEng = -3352.6736 KinEng = 655.3036 Temp = 302.5332
	-PotEng = -4007.9772 E_bond = 0.0886 E_angle = 2.5863
	-E_dihed = 0.8667 E_impro = 0.0000 E_vdwl = 803.5184
	-E_coul = 14669.7447 E_long = -19484.7819 Press = 336.1098
	-Volume = 11233.2408
	+ 2 1.09006 8.91726e-07
	+ 4 0.945055 0
	+ 5 1.00006 5.1861e-06
	+ 6 109.47 0.000512849
	+---------------- Step 815000 ----- CPU = 2727.9278 (sec) ----------------
	+TotEng = -3441.2663 KinEng = 616.8502 Temp = 284.7805
	+PotEng = -4058.1165 E_bond = 0.7135 E_angle = 3.4736
	+E_dihed = 0.2059 E_impro = 0.0000 E_vdwl = 824.1355
	+E_coul = 14636.4266 E_long = -19523.0718 Press = 860.4043
	+Volume = 10891.9198
	SHAKE stats (type/ave/delta) on step 820000
	- 2 1.09 3.87837e-06
	- 4 0.944999 0
	- 5 1 1.01742e-05
	- 6 109.47 0.00110627
	----------------- Step 820000 ----- CPU = 2308.4947 (sec) ----------------
	-TotEng = -3440.9944 KinEng = 627.9410 Temp = 289.9007
	-PotEng = -4068.9354 E_bond = 1.1011 E_angle = 1.9335
	-E_dihed = 0.2108 E_impro = 0.0000 E_vdwl = 714.4370
	-E_coul = 14694.3792 E_long = -19480.9970 Press = -1625.3668
	-Volume = 10986.9642
	+ 2 1.08997 1.9261e-06
	+ 4 0.944975 0
	+ 5 0.999975 4.45756e-06
	+ 6 109.47 0.000452465
	+---------------- Step 820000 ----- CPU = 2744.4601 (sec) ----------------
	+TotEng = -3273.9058 KinEng = 663.6486 Temp = 306.3858
	+PotEng = -3937.5543 E_bond = 0.0470 E_angle = 6.7176
	+E_dihed = 0.1960 E_impro = 0.0000 E_vdwl = 749.9586
	+E_coul = 14828.1429 E_long = -19522.6164 Press = 816.1692
	+Volume = 10821.0429
	SHAKE stats (type/ave/delta) on step 825000
	- 2 1.09003 1.61834e-06
	- 4 0.945029 0
	- 5 1.00003 5.75357e-06
	- 6 109.47 0.000613053
	----------------- Step 825000 ----- CPU = 2322.5455 (sec) ----------------
	-TotEng = -3351.6098 KinEng = 649.4239 Temp = 299.8187
	-PotEng = -4001.0338 E_bond = 0.3273 E_angle = 2.6456
	-E_dihed = 0.1176 E_impro = 0.0000 E_vdwl = 718.2104
	-E_coul = 14763.8909 E_long = -19486.2256 Press = -571.1458
	-Volume = 10932.7341
	+ 2 1.08988 2.42198e-06
	+ 4 0.944893 0
	+ 5 0.999887 5.79325e-06
	+ 6 109.47 0.000688133
	+---------------- Step 825000 ----- CPU = 2761.1477 (sec) ----------------
	+TotEng = -3374.0886 KinEng = 649.3809 Temp = 299.7989
	+PotEng = -4023.4695 E_bond = 1.7012 E_angle = 5.1670
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 767.4613
	+E_coul = 14723.8645 E_long = -19521.8400 Press = 188.6651
	+Volume = 10914.4137
	SHAKE stats (type/ave/delta) on step 830000
	- 2 1.09001 2.45873e-07
	- 4 0.945013 0
	- 5 1.00001 4.22707e-06
	- 6 109.47 0.000418313
	----------------- Step 830000 ----- CPU = 2336.4106 (sec) ----------------
	-TotEng = -3367.6635 KinEng = 635.9320 Temp = 293.5899
	-PotEng = -4003.5955 E_bond = 0.2348 E_angle = 2.8634
	-E_dihed = 0.1340 E_impro = 0.0000 E_vdwl = 747.5308
	-E_coul = 14728.8764 E_long = -19483.2349 Press = 189.2539
	-Volume = 10636.0974
	+ 2 1.0899 5.02601e-08
	+ 4 0.944911 0
	+ 5 0.999907 3.90004e-06
	+ 6 109.47 0.000337903
	+---------------- Step 830000 ----- CPU = 2777.8844 (sec) ----------------
	+TotEng = -3335.2220 KinEng = 688.2178 Temp = 317.7286
	+PotEng = -4023.4398 E_bond = 1.5671 E_angle = 2.3303
	+E_dihed = 1.0510 E_impro = 0.0000 E_vdwl = 781.8799
	+E_coul = 14711.6388 E_long = -19521.9070 Press = 314.9521
	+Volume = 11037.1557
	SHAKE stats (type/ave/delta) on step 835000
	- 2 1.08998 7.24818e-07
	- 4 0.94498 0
	- 5 0.999979 4.49723e-06
	- 6 109.47 0.000374442
	----------------- Step 835000 ----- CPU = 2350.1823 (sec) ----------------
	-TotEng = -3309.2926 KinEng = 667.5438 Temp = 308.1841
	-PotEng = -3976.8364 E_bond = 0.6466 E_angle = 3.7915
	-E_dihed = 0.4235 E_impro = 0.0000 E_vdwl = 761.5330
	-E_coul = 14742.8993 E_long = -19486.1303 Press = 510.8527
	-Volume = 10932.0633
	+ 2 1.08998 1.26348e-06
	+ 4 0.944986 0
	+ 5 0.999986 6.97983e-06
	+ 6 109.47 0.000581633
	+---------------- Step 835000 ----- CPU = 2794.5330 (sec) ----------------
	+TotEng = -3391.6733 KinEng = 635.1580 Temp = 293.2326
	+PotEng = -4026.8313 E_bond = 0.4038 E_angle = 2.3776
	+E_dihed = 1.4327 E_impro = 0.0000 E_vdwl = 718.3234
	+E_coul = 14775.7910 E_long = -19525.1598 Press = -815.8271
	+Volume = 10824.9083
	SHAKE stats (type/ave/delta) on step 840000
	- 2 1.09015 1.31413e-07
	- 4 0.94513 0
	- 5 1.00014 4.02888e-06
	- 6 109.47 0.000378813
	----------------- Step 840000 ----- CPU = 2365.3554 (sec) ----------------
	-TotEng = -3382.7339 KinEng = 657.4492 Temp = 303.5237
	-PotEng = -4040.1831 E_bond = 0.3213 E_angle = 6.5477
	-E_dihed = 0.5634 E_impro = 0.0000 E_vdwl = 806.2389
	-E_coul = 14630.9925 E_long = -19484.8470 Press = 1080.9999
	-Volume = 10815.5384
	+ 2 1.09003 3.75577e-06
	+ 4 0.945021 0
	+ 5 1.00002 7.70419e-06
	+ 6 109.47 0.00101522
	+---------------- Step 840000 ----- CPU = 2811.1948 (sec) ----------------
	+TotEng = -3343.7422 KinEng = 664.9095 Temp = 306.9679
	+PotEng = -4008.6517 E_bond = 0.0434 E_angle = 3.0327
	+E_dihed = 0.4622 E_impro = 0.0000 E_vdwl = 717.4645
	+E_coul = 14792.0035 E_long = -19521.6580 Press = -930.1611
	+Volume = 11048.3198
	SHAKE stats (type/ave/delta) on step 845000
	- 2 1.09007 1.09536e-06
	- 4 0.945063 0
	- 5 1.00007 3.89476e-06
	- 6 109.47 0.000379625
	----------------- Step 845000 ----- CPU = 2380.3880 (sec) ----------------
	-TotEng = -3368.2933 KinEng = 619.7754 Temp = 286.1309
	-PotEng = -3988.0687 E_bond = 0.7273 E_angle = 3.8352
	-E_dihed = 0.8308 E_impro = 0.0000 E_vdwl = 817.0789
	-E_coul = 14671.1704 E_long = -19481.7114 Press = 1216.3266
	-Volume = 10944.7281
	+ 2 1.09002 4.78412e-07
	+ 4 0.945013 0
	+ 5 1.00002 4.94694e-06
	+ 6 109.47 0.000422786
	+---------------- Step 845000 ----- CPU = 2827.9526 (sec) ----------------
	+TotEng = -3388.4628 KinEng = 662.8083 Temp = 305.9979
	+PotEng = -4051.2711 E_bond = 0.0072 E_angle = 6.0290
	+E_dihed = 1.0895 E_impro = 0.0000 E_vdwl = 800.2595
	+E_coul = 14664.1160 E_long = -19522.7722 Press = 220.8247
	+Volume = 11012.9080
	SHAKE stats (type/ave/delta) on step 850000
	- 2 1.09002 4.17162e-07
	- 4 0.945019 0
	- 5 1.00002 4.26584e-06
	- 6 109.47 0.000382303
	----------------- Step 850000 ----- CPU = 2395.1538 (sec) ----------------
	-TotEng = -3346.9720 KinEng = 663.3947 Temp = 306.2686
	-PotEng = -4010.3668 E_bond = 0.2237 E_angle = 3.3363
	-E_dihed = 0.5765 E_impro = 0.0000 E_vdwl = 716.3859
	-E_coul = 14753.0977 E_long = -19483.9868 Press = -617.9778
	-Volume = 10799.8523
	+ 2 1.08998 8.24369e-07
	+ 4 0.944985 0
	+ 5 0.999986 4.77486e-06
	+ 6 109.47 0.000576434
	+---------------- Step 850000 ----- CPU = 2844.6353 (sec) ----------------
	+TotEng = -3399.1144 KinEng = 645.8498 Temp = 298.1687
	+PotEng = -4044.9643 E_bond = 1.5629 E_angle = 5.0187
	+E_dihed = 0.3134 E_impro = 0.0000 E_vdwl = 729.6680
	+E_coul = 14742.0805 E_long = -19523.6080 Press = -823.9776
	+Volume = 10953.7009
	SHAKE stats (type/ave/delta) on step 855000
	- 2 1.08999 4.72336e-07
	- 4 0.944995 0
	- 5 0.999996 4.61237e-06
	- 6 109.47 0.000454963
	----------------- Step 855000 ----- CPU = 2409.1949 (sec) ----------------
	-TotEng = -3336.4731 KinEng = 674.3450 Temp = 311.3240
	-PotEng = -4010.8181 E_bond = 0.7071 E_angle = 4.5260
	-E_dihed = 1.7455 E_impro = 0.0000 E_vdwl = 732.6255
	-E_coul = 14735.1830 E_long = -19485.6052 Press = -15.4377
	-Volume = 10757.1928
	+ 2 1.08994 3.78168e-07
	+ 4 0.944952 0
	+ 5 0.99995 4.99195e-06
	+ 6 109.47 0.000402244
	+---------------- Step 855000 ----- CPU = 2861.7786 (sec) ----------------
	+TotEng = -3355.9374 KinEng = 660.9425 Temp = 305.1365
	+PotEng = -4016.8799 E_bond = 0.2145 E_angle = 4.5131
	+E_dihed = 0.5124 E_impro = 0.0000 E_vdwl = 768.7153
	+E_coul = 14733.7274 E_long = -19524.5626 Press = 176.7393
	+Volume = 10945.5303
	SHAKE stats (type/ave/delta) on step 860000
	- 2 1.08994 3.16778e-07
	- 4 0.944944 0
	- 5 0.999942 4.70752e-06
	- 6 109.47 0.000431415
	----------------- Step 860000 ----- CPU = 2423.4165 (sec) ----------------
	-TotEng = -3325.3682 KinEng = 665.0671 Temp = 307.0407
	-PotEng = -3990.4353 E_bond = 0.8670 E_angle = 4.4404
	-E_dihed = 0.8322 E_impro = 0.0000 E_vdwl = 719.0308
	-E_coul = 14771.7604 E_long = -19487.3661 Press = -495.4322
	-Volume = 10865.9924
	+ 2 1.08993 3.82538e-06
	+ 4 0.944937 0
	+ 5 0.999933 9.29777e-06
	+ 6 109.47 0.000683843
	+---------------- Step 860000 ----- CPU = 2879.4933 (sec) ----------------
	+TotEng = -3380.4679 KinEng = 674.2194 Temp = 311.2660
	+PotEng = -4054.6873 E_bond = 0.2493 E_angle = 3.4538
	+E_dihed = 2.2306 E_impro = 0.0000 E_vdwl = 786.3830
	+E_coul = 14676.3542 E_long = -19523.3582 Press = 302.3681
	+Volume = 10750.4872
	SHAKE stats (type/ave/delta) on step 865000
	- 2 1.09004 8.43259e-07
	- 4 0.945033 0
	- 5 1.00004 8.8151e-06
	- 6 109.47 0.000550401
	----------------- Step 865000 ----- CPU = 2438.6892 (sec) ----------------
	-TotEng = -3415.7524 KinEng = 652.8120 Temp = 301.3829
	-PotEng = -4068.5644 E_bond = 0.2192 E_angle = 2.3499
	-E_dihed = 0.7548 E_impro = 0.0000 E_vdwl = 757.5970
	-E_coul = 14656.8712 E_long = -19486.3565 Press = -661.8324
	-Volume = 10986.7508
	+ 2 1.08993 7.66382e-07
	+ 4 0.944942 0
	+ 5 0.99994 4.39248e-06
	+ 6 109.47 0.000399899
	+---------------- Step 865000 ----- CPU = 2896.4419 (sec) ----------------
	+TotEng = -3396.1616 KinEng = 648.8092 Temp = 299.5349
	+PotEng = -4044.9708 E_bond = 0.0861 E_angle = 2.9846
	+E_dihed = 1.1578 E_impro = 0.0000 E_vdwl = 827.3768
	+E_coul = 14648.7877 E_long = -19525.3639 Press = 1029.3324
	+Volume = 10982.3059
	SHAKE stats (type/ave/delta) on step 870000
	- 2 1.09002 1.0451e-07
	- 4 0.945018 0
	- 5 1.00002 3.77822e-06
	- 6 109.47 0.000367108
	----------------- Step 870000 ----- CPU = 2452.5390 (sec) ----------------
	-TotEng = -3321.4763 KinEng = 639.8058 Temp = 295.3783
	-PotEng = -3961.2821 E_bond = 0.0845 E_angle = 2.6998
	-E_dihed = 0.2901 E_impro = 0.0000 E_vdwl = 744.7681
	-E_coul = 14774.4982 E_long = -19483.6229 Press = 148.7128
	-Volume = 10940.2753
	+ 2 1.08999 5.35942e-07
	+ 4 0.944992 0
	+ 5 0.999993 4.1067e-06
	+ 6 109.47 0.000375542
	+---------------- Step 870000 ----- CPU = 2913.8423 (sec) ----------------
	+TotEng = -3366.4929 KinEng = 676.0949 Temp = 312.1319
	+PotEng = -4042.5878 E_bond = 0.1002 E_angle = 4.5305
	+E_dihed = 1.7458 E_impro = 0.0000 E_vdwl = 829.5263
	+E_coul = 14645.9688 E_long = -19524.4594 Press = 1053.0604
	+Volume = 10950.6117
	SHAKE stats (type/ave/delta) on step 875000
	- 2 1.08998 3.08749e-06
	- 4 0.944981 0
	- 5 0.99998 1.23847e-05
	- 6 109.47 0.000970864
	----------------- Step 875000 ----- CPU = 2466.9632 (sec) ----------------
	-TotEng = -3392.4955 KinEng = 657.0351 Temp = 303.3326
	-PotEng = -4049.5306 E_bond = 1.1071 E_angle = 3.3178
	-E_dihed = 0.6646 E_impro = 0.0000 E_vdwl = 753.8746
	-E_coul = 14677.8348 E_long = -19486.3295 Press = -12.6762
	-Volume = 10816.5188
	+ 2 1.09002 2.13218e-06
	+ 4 0.945013 0
	+ 5 1.00001 1.10822e-05
	+ 6 109.47 0.00102011
	+---------------- Step 875000 ----- CPU = 2930.8452 (sec) ----------------
	+TotEng = -3365.7521 KinEng = 655.6795 Temp = 302.7067
	+PotEng = -4021.4316 E_bond = 0.6889 E_angle = 5.0118
	+E_dihed = 1.0455 E_impro = 0.0000 E_vdwl = 803.3346
	+E_coul = 14694.9116 E_long = -19526.4239 Press = 1041.7591
	+Volume = 10772.7447
	SHAKE stats (type/ave/delta) on step 880000
	- 2 1.09018 2.21074e-06
	- 4 0.945157 0
	- 5 1.00017 8.04613e-06
	- 6 109.47 0.000776281
	----------------- Step 880000 ----- CPU = 2480.0325 (sec) ----------------
	-TotEng = -3379.8024 KinEng = 644.1037 Temp = 297.3626
	-PotEng = -4023.9062 E_bond = 0.3805 E_angle = 2.7015
	-E_dihed = 0.8738 E_impro = 0.0000 E_vdwl = 764.0358
	-E_coul = 14694.0619 E_long = -19485.9597 Press = 342.5056
	-Volume = 10803.4594
	+ 2 1.09 8.62648e-07
	+ 4 0.945 0
	+ 5 1 6.32997e-06
	+ 6 109.47 0.0003784
	+---------------- Step 880000 ----- CPU = 2946.2883 (sec) ----------------
	+TotEng = -3416.3368 KinEng = 660.8594 Temp = 305.0981
	+PotEng = -4077.1962 E_bond = 0.1186 E_angle = 6.3307
	+E_dihed = 0.3171 E_impro = 0.0000 E_vdwl = 787.1343
	+E_coul = 14655.6827 E_long = -19526.7795 Press = -52.1980
	+Volume = 10975.7571
	SHAKE stats (type/ave/delta) on step 885000
	- 2 1.0901 4.72403e-06
	- 4 0.945083 0
	- 5 1.00009 6.7424e-06
	- 6 109.47 0.000630644
	----------------- Step 885000 ----- CPU = 2492.8830 (sec) ----------------
	-TotEng = -3323.3187 KinEng = 667.8219 Temp = 308.3125
	-PotEng = -3991.1406 E_bond = 0.7006 E_angle = 2.6373
	-E_dihed = 0.1141 E_impro = 0.0000 E_vdwl = 776.6817
	-E_coul = 14713.0198 E_long = -19484.2941 Press = 289.4808
	-Volume = 11087.2728
	+ 2 1.09011 8.98832e-07
	+ 4 0.945096 0
	+ 5 1.0001 3.94661e-06
	+ 6 109.47 0.00043648
	+---------------- Step 885000 ----- CPU = 2961.8374 (sec) ----------------
	+TotEng = -3339.2835 KinEng = 652.5110 Temp = 301.2439
	+PotEng = -3991.7946 E_bond = 0.0835 E_angle = 3.3808
	+E_dihed = 0.5090 E_impro = 0.0000 E_vdwl = 743.3199
	+E_coul = 14782.5855 E_long = -19521.6734 Press = -360.8154
	+Volume = 11153.6926
	SHAKE stats (type/ave/delta) on step 890000
	- 2 1.08986 2.74445e-06
	- 4 0.94488 0
	- 5 0.999875 1.10406e-05
	- 6 109.47 0.000808667
	----------------- Step 890000 ----- CPU = 2506.3513 (sec) ----------------
	-TotEng = -3414.1352 KinEng = 642.5545 Temp = 296.6473
	-PotEng = -4056.6898 E_bond = 0.0503 E_angle = 4.0744
	-E_dihed = 0.6602 E_impro = 0.0000 E_vdwl = 837.1682
	-E_coul = 14584.9479 E_long = -19483.5907 Press = 817.5435
	-Volume = 11015.6704
	+ 2 1.09003 9.04918e-07
	+ 4 0.945027 0
	+ 5 1.00003 1.02931e-05
	+ 6 109.47 0.000772613
	+---------------- Step 890000 ----- CPU = 2977.4911 (sec) ----------------
	+TotEng = -3330.3319 KinEng = 700.4795 Temp = 323.3895
	+PotEng = -4030.8115 E_bond = 0.8813 E_angle = 2.6862
	+E_dihed = 0.2658 E_impro = 0.0000 E_vdwl = 786.7229
	+E_coul = 14704.2768 E_long = -19525.6444 Press = 700.4613
	+Volume = 10748.1581
	SHAKE stats (type/ave/delta) on step 895000
	- 2 1.09 6.61486e-07
	- 4 0.944994 1.11022e-15
	- 5 0.999997 7.01016e-06
	- 6 109.47 0.000662745
	----------------- Step 895000 ----- CPU = 2519.5523 (sec) ----------------
	-TotEng = -3432.3049 KinEng = 640.3020 Temp = 295.6074
	-PotEng = -4072.6069 E_bond = 0.8253 E_angle = 5.3087
	-E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 748.9569
	-E_coul = 14658.6385 E_long = -19486.9481 Press = -689.9430
	-Volume = 10888.0721
	+ 2 1.08998 3.6334e-06
	+ 4 0.944979 0
	+ 5 0.999978 2.04112e-05
	+ 6 109.47 0.00137142
	+---------------- Step 895000 ----- CPU = 2993.2628 (sec) ----------------
	+TotEng = -3323.2480 KinEng = 659.5385 Temp = 304.4883
	+PotEng = -3982.7865 E_bond = 0.2286 E_angle = 6.3246
	+E_dihed = 1.1963 E_impro = 0.0000 E_vdwl = 753.1129
	+E_coul = 14779.7408 E_long = -19523.3897 Press = -0.2900
	+Volume = 11022.3231
	SHAKE stats (type/ave/delta) on step 900000
	- 2 1.08986 2.09582e-06
	- 4 0.94488 0
	- 5 0.999873 1.16656e-05
	- 6 109.47 0.0012268
	----------------- Step 900000 ----- CPU = 2532.8764 (sec) ----------------
	-TotEng = -3405.4865 KinEng = 618.3108 Temp = 285.4548
	-PotEng = -4023.7973 E_bond = 0.2080 E_angle = 3.7608
	-E_dihed = 0.4826 E_impro = 0.0000 E_vdwl = 780.9632
	-E_coul = 14674.4365 E_long = -19483.6484 Press = 154.1680
	-Volume = 11028.0401
	+ 2 1.08982 1.21114e-06
	+ 4 0.94484 0
	+ 5 0.999831 8.24672e-06
	+ 6 109.47 0.000744494
	+---------------- Step 900000 ----- CPU = 3008.9736 (sec) ----------------
	+TotEng = -3370.2701 KinEng = 638.5510 Temp = 294.7990
	+PotEng = -4008.8211 E_bond = 0.2334 E_angle = 6.3404
	+E_dihed = 0.0535 E_impro = 0.0000 E_vdwl = 789.4961
	+E_coul = 14718.2217 E_long = -19523.1662 Press = 896.2731
	+Volume = 10721.3799
	SHAKE stats (type/ave/delta) on step 905000
	- 2 1.09013 2.60527e-06
	- 4 0.945115 0
	- 5 1.00012 1.06261e-05
	- 6 109.47 0.000820239
	----------------- Step 905000 ----- CPU = 2546.9441 (sec) ----------------
	-TotEng = -3396.4834 KinEng = 653.9132 Temp = 301.8913
	-PotEng = -4050.3966 E_bond = 0.4560 E_angle = 3.8228
	-E_dihed = 0.0854 E_impro = 0.0000 E_vdwl = 790.3947
	-E_coul = 14638.6025 E_long = -19483.7579 Press = -143.1769
	-Volume = 11213.0696
	+ 2 1.08995 1.36016e-06
	+ 4 0.944955 0
	+ 5 0.999953 5.42864e-06
	+ 6 109.47 0.000459895
	+---------------- Step 905000 ----- CPU = 3026.2908 (sec) ----------------
	+TotEng = -3342.1722 KinEng = 655.9521 Temp = 302.8326
	+PotEng = -3998.1244 E_bond = 2.0261 E_angle = 2.1543
	+E_dihed = 0.3387 E_impro = 0.0000 E_vdwl = 705.1080
	+E_coul = 14817.6152 E_long = -19525.3667 Press = -1134.3627
	+Volume = 10880.3568
	SHAKE stats (type/ave/delta) on step 910000
	- 2 1.09006 3.99879e-07
	- 4 0.945051 0
	- 5 1.00006 5.16015e-06
	- 6 109.47 0.000469687
	----------------- Step 910000 ----- CPU = 2560.8996 (sec) ----------------
	-TotEng = -3394.2508 KinEng = 650.5030 Temp = 300.3169
	-PotEng = -4044.7538 E_bond = 0.4432 E_angle = 2.5891
	-E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 750.3812
	-E_coul = 14684.0787 E_long = -19483.3368 Press = -439.4800
	-Volume = 10803.1259
	+ 2 1.08998 4.77723e-07
	+ 4 0.94498 0
	+ 5 0.99998 4.15679e-06
	+ 6 109.47 0.000374166
	+---------------- Step 910000 ----- CPU = 3043.3274 (sec) ----------------
	+TotEng = -3373.2460 KinEng = 654.7839 Temp = 302.2933
	+PotEng = -4028.0299 E_bond = 0.6764 E_angle = 5.3499
	+E_dihed = 0.1099 E_impro = 0.0000 E_vdwl = 771.0362
	+E_coul = 14717.8987 E_long = -19523.1010 Press = -171.3745
	+Volume = 11039.3952
	SHAKE stats (type/ave/delta) on step 915000
	- 2 1.08994 1.0815e-07
	- 4 0.94495 0
	- 5 0.999949 4.40983e-06
	- 6 109.47 0.000473945
	----------------- Step 915000 ----- CPU = 2574.8971 (sec) ----------------
	-TotEng = -3367.0022 KinEng = 659.4306 Temp = 304.4385
	-PotEng = -4026.4328 E_bond = 1.2513 E_angle = 4.0241
	-E_dihed = 0.5954 E_impro = 0.0000 E_vdwl = 796.9394
	-E_coul = 14654.4163 E_long = -19483.6594 Press = 791.7861
	-Volume = 10855.9240
	+ 2 1.08998 2.33036e-06
	+ 4 0.944983 0
	+ 5 0.999984 6.17526e-06
	+ 6 109.47 0.000535575
	+---------------- Step 915000 ----- CPU = 3060.3707 (sec) ----------------
	+TotEng = -3374.2133 KinEng = 663.3616 Temp = 306.2533
	+PotEng = -4037.5748 E_bond = 0.1058 E_angle = 3.9855
	+E_dihed = 0.1763 E_impro = 0.0000 E_vdwl = 781.2041
	+E_coul = 14699.6347 E_long = -19522.6812 Press = 192.8056
	+Volume = 10969.8227
	SHAKE stats (type/ave/delta) on step 920000
	- 2 1.09006 1.82371e-07
	- 4 0.945051 0
	- 5 1.00006 4.3495e-06
	- 6 109.47 0.000406008
	----------------- Step 920000 ----- CPU = 2588.7399 (sec) ----------------
	-TotEng = -3326.8076 KinEng = 655.9223 Temp = 302.8188
	-PotEng = -3982.7299 E_bond = 1.1127 E_angle = 2.4172
	-E_dihed = 0.5691 E_impro = 0.0000 E_vdwl = 761.5479
	-E_coul = 14736.1248 E_long = -19484.5017 Press = 572.8236
	-Volume = 11105.9672
	+ 2 1.09014 7.75105e-07
	+ 4 0.945121 0
	+ 5 1.00013 6.18893e-06
	+ 6 109.47 0.00044119
	+---------------- Step 920000 ----- CPU = 3077.3589 (sec) ----------------
	+TotEng = -3411.3514 KinEng = 623.0429 Temp = 287.6394
	+PotEng = -4034.3943 E_bond = 0.7169 E_angle = 3.5028
	+E_dihed = 1.3868 E_impro = 0.0000 E_vdwl = 796.9499
	+E_coul = 14685.1734 E_long = -19522.1241 Press = 965.7775
	+Volume = 10706.3957
	SHAKE stats (type/ave/delta) on step 925000
	- 2 1.0899 2.08212e-06
	- 4 0.944915 0
	- 5 0.99991 1.13261e-05
	- 6 109.47 0.000899517
	----------------- Step 925000 ----- CPU = 2602.7106 (sec) ----------------
	-TotEng = -3325.1301 KinEng = 675.5440 Temp = 311.8776
	-PotEng = -4000.6741 E_bond = 0.4690 E_angle = 3.3752
	-E_dihed = 0.4002 E_impro = 0.0000 E_vdwl = 771.5231
	-E_coul = 14708.9766 E_long = -19485.4182 Press = 169.8890
	-Volume = 11062.1614
	+ 2 1.08994 5.11895e-07
	+ 4 0.944949 0
	+ 5 0.999947 4.89733e-06
	+ 6 109.47 0.000392949
	+---------------- Step 925000 ----- CPU = 3094.3782 (sec) ----------------
	+TotEng = -3366.1960 KinEng = 649.0804 Temp = 299.6601
	+PotEng = -4015.2764 E_bond = 0.3137 E_angle = 3.1558
	+E_dihed = 0.1832 E_impro = 0.0000 E_vdwl = 746.8274
	+E_coul = 14758.8880 E_long = -19524.6445 Press = -478.2571
	+Volume = 11082.1812
	SHAKE stats (type/ave/delta) on step 930000
	- 2 1.08998 8.33159e-07
	- 4 0.944981 1.33227e-15
	- 5 0.999981 4.75462e-06
	- 6 109.47 0.000455107
	----------------- Step 930000 ----- CPU = 2617.4236 (sec) ----------------
	-TotEng = -3345.9947 KinEng = 676.7744 Temp = 312.4456
	-PotEng = -4022.7692 E_bond = 0.1218 E_angle = 2.2151
	-E_dihed = 0.7007 E_impro = 0.0000 E_vdwl = 757.2636
	-E_coul = 14702.8310 E_long = -19485.9013 Press = 208.1226
	-Volume = 10710.3152
	+ 2 1.09001 8.33978e-07
	+ 4 0.945007 0
	+ 5 1.00001 6.22718e-06
	+ 6 109.47 0.000472862
	+---------------- Step 930000 ----- CPU = 3111.2415 (sec) ----------------
	+TotEng = -3391.8134 KinEng = 642.4998 Temp = 296.6220
	+PotEng = -4034.3132 E_bond = 0.6822 E_angle = 1.8260
	+E_dihed = 2.8833 E_impro = 0.0000 E_vdwl = 853.4415
	+E_coul = 14631.2899 E_long = -19524.4361 Press = 1310.8264
	+Volume = 11030.8262
	SHAKE stats (type/ave/delta) on step 935000
	- 2 1.09005 1.44996e-06
	- 4 0.945042 0
	- 5 1.00005 6.79146e-06
	- 6 109.47 0.000681915
	----------------- Step 935000 ----- CPU = 2631.2696 (sec) ----------------
	-TotEng = -3385.4732 KinEng = 662.5305 Temp = 305.8696
	-PotEng = -4048.0037 E_bond = 0.3087 E_angle = 2.8197
	-E_dihed = 0.1290 E_impro = 0.0000 E_vdwl = 781.9877
	-E_coul = 14651.8484 E_long = -19485.0972 Press = 289.6308
	-Volume = 10842.9767
	+ 2 1.09008 5.19961e-07
	+ 4 0.94507 0
	+ 5 1.00007 4.82742e-06
	+ 6 109.47 0.000384126
	+---------------- Step 935000 ----- CPU = 3127.8817 (sec) ----------------
	+TotEng = -3457.3454 KinEng = 603.2355 Temp = 278.4950
	+PotEng = -4060.5810 E_bond = 0.5367 E_angle = 2.9704
	+E_dihed = 0.5201 E_impro = 0.0000 E_vdwl = 756.7493
	+E_coul = 14703.3282 E_long = -19524.6856 Press = -614.4755
	+Volume = 10938.7274
	SHAKE stats (type/ave/delta) on step 940000
	- 2 1.08991 2.29659e-06
	- 4 0.944918 0
	- 5 0.999915 8.11554e-06
	- 6 109.47 0.000740376
	----------------- Step 940000 ----- CPU = 2645.6277 (sec) ----------------
	-TotEng = -3358.1322 KinEng = 641.7883 Temp = 296.2936
	-PotEng = -3999.9206 E_bond = 0.5905 E_angle = 4.4617
	-E_dihed = 0.9284 E_impro = 0.0000 E_vdwl = 756.1212
	-E_coul = 14719.8562 E_long = -19481.8786 Press = -419.3506
	-Volume = 11098.1762
	+ 2 1.09008 8.56593e-08
	+ 4 0.945069 0
	+ 5 1.00007 3.61621e-06
	+ 6 109.47 0.000419929
	+---------------- Step 940000 ----- CPU = 3144.3115 (sec) ----------------
	+TotEng = -3353.5149 KinEng = 642.2855 Temp = 296.5231
	+PotEng = -3995.8004 E_bond = 0.5559 E_angle = 5.2623
	+E_dihed = 0.1437 E_impro = 0.0000 E_vdwl = 760.0951
	+E_coul = 14761.5401 E_long = -19523.3975 Press = -43.1378
	+Volume = 11023.7315
	SHAKE stats (type/ave/delta) on step 945000
	- 2 1.09 2.21231e-06
	- 4 0.944997 0
	- 5 0.999997 5.59871e-06
	- 6 109.47 0.000419566
	----------------- Step 945000 ----- CPU = 2660.4548 (sec) ----------------
	-TotEng = -3443.3277 KinEng = 649.2174 Temp = 299.7234
	-PotEng = -4092.5451 E_bond = 1.8054 E_angle = 1.6298
	-E_dihed = 1.0543 E_impro = 0.0000 E_vdwl = 711.6578
	-E_coul = 14677.0907 E_long = -19485.7831 Press = -1673.7876
	-Volume = 10993.7769
	+ 2 1.09003 4.66318e-07
	+ 4 0.945023 0
	+ 5 1.00002 4.11794e-06
	+ 6 109.47 0.00039822
	+---------------- Step 945000 ----- CPU = 3160.7836 (sec) ----------------
	+TotEng = -3400.0876 KinEng = 604.8033 Temp = 279.2188
	+PotEng = -4004.8909 E_bond = 0.1003 E_angle = 4.1677
	+E_dihed = 0.7397 E_impro = 0.0000 E_vdwl = 761.8688
	+E_coul = 14752.0676 E_long = -19523.8349 Press = -315.6216
	+Volume = 11111.5390
	SHAKE stats (type/ave/delta) on step 950000
	- 2 1.08995 1.28169e-06
	- 4 0.944952 0
	- 5 0.999951 6.9188e-06
	- 6 109.47 0.000574049
	----------------- Step 950000 ----- CPU = 2674.7937 (sec) ----------------
	-TotEng = -3357.1718 KinEng = 660.3606 Temp = 304.8678
	-PotEng = -4017.5325 E_bond = 0.4694 E_angle = 6.1456
	-E_dihed = 0.3957 E_impro = 0.0000 E_vdwl = 796.4453
	-E_coul = 14662.8972 E_long = -19483.8858 Press = 823.9673
	-Volume = 10897.5569
	+ 2 1.09013 6.33881e-06
	+ 4 0.945118 0
	+ 5 1.00012 1.05549e-05
	+ 6 109.47 0.00154802
	+---------------- Step 950000 ----- CPU = 3177.4249 (sec) ----------------
	+TotEng = -3363.9380 KinEng = 689.6167 Temp = 318.3745
	+PotEng = -4053.5547 E_bond = 0.6843 E_angle = 5.0815
	+E_dihed = 0.2892 E_impro = 0.0000 E_vdwl = 746.7959
	+E_coul = 14719.8440 E_long = -19526.2496 Press = -521.7596
	+Volume = 10963.0504
	SHAKE stats (type/ave/delta) on step 955000
	- 2 1.08996 2.62082e-07
	- 4 0.944964 1.66533e-15
	- 5 0.999963 3.76665e-06
	- 6 109.47 0.000406271
	----------------- Step 955000 ----- CPU = 2689.8206 (sec) ----------------
	-TotEng = -3347.3213 KinEng = 632.2496 Temp = 291.8899
	-PotEng = -3979.5709 E_bond = 1.4618 E_angle = 6.4191
	-E_dihed = 0.3653 E_impro = 0.0000 E_vdwl = 798.4393
	-E_coul = 14699.0972 E_long = -19485.3537 Press = 1452.8215
	-Volume = 10754.0668
	+ 2 1.08999 1.54268e-06
	+ 4 0.944988 0
	+ 5 0.999989 6.76013e-06
	+ 6 109.47 0.000615191
	+---------------- Step 955000 ----- CPU = 3194.4090 (sec) ----------------
	+TotEng = -3397.9521 KinEng = 638.7729 Temp = 294.9015
	+PotEng = -4036.7250 E_bond = 0.2387 E_angle = 5.3141
	+E_dihed = 0.4905 E_impro = 0.0000 E_vdwl = 748.3423
	+E_coul = 14734.3037 E_long = -19525.4142 Press = -621.1441
	+Volume = 11011.9054
	SHAKE stats (type/ave/delta) on step 960000
	- 2 1.09006 2.54369e-07
	- 4 0.945056 0
	- 5 1.00006 4.14308e-06
	- 6 109.47 0.000395679
	----------------- Step 960000 ----- CPU = 2705.1948 (sec) ----------------
	-TotEng = -3343.1951 KinEng = 680.2003 Temp = 314.0272
	-PotEng = -4023.3954 E_bond = 0.2046 E_angle = 8.0991
	-E_dihed = 1.9659 E_impro = 0.0000 E_vdwl = 803.9050
	-E_coul = 14647.5886 E_long = -19485.1585 Press = 434.7522
	-Volume = 11135.5194
	+ 2 1.08999 1.506e-06
	+ 4 0.944992 0
	+ 5 0.999993 6.15893e-06
	+ 6 109.47 0.000526955
	+---------------- Step 960000 ----- CPU = 3211.8487 (sec) ----------------
	+TotEng = -3400.9778 KinEng = 658.9920 Temp = 304.2360
	+PotEng = -4059.9698 E_bond = 1.3533 E_angle = 2.9441
	+E_dihed = 0.2100 E_impro = 0.0000 E_vdwl = 818.3035
	+E_coul = 14641.4416 E_long = -19524.2222 Press = 700.8954
	+Volume = 10875.6193
	SHAKE stats (type/ave/delta) on step 965000
	- 2 1.09001 2.28254e-06
	- 4 0.945008 0
	- 5 1.00001 3.68503e-06
	- 6 109.47 0.000375409
	----------------- Step 965000 ----- CPU = 2720.0196 (sec) ----------------
	-TotEng = -3404.8430 KinEng = 659.7819 Temp = 304.6007
	-PotEng = -4064.6250 E_bond = 0.8444 E_angle = 9.9149
	-E_dihed = 0.4884 E_impro = 0.0000 E_vdwl = 767.6396
	-E_coul = 14639.5425 E_long = -19483.0547 Press = -183.7644
	-Volume = 10908.1331
	+ 2 1.08998 3.78615e-06
	+ 4 0.944981 0
	+ 5 0.999979 5.8408e-06
	+ 6 109.47 0.000831224
	+---------------- Step 965000 ----- CPU = 3228.1315 (sec) ----------------
	+TotEng = -3386.4450 KinEng = 637.5171 Temp = 294.3217
	+PotEng = -4023.9622 E_bond = 0.1587 E_angle = 5.9088
	+E_dihed = 1.0456 E_impro = 0.0000 E_vdwl = 789.8700
	+E_coul = 14702.1048 E_long = -19523.0500 Press = 306.5202
	+Volume = 10894.0080
	SHAKE stats (type/ave/delta) on step 970000
	- 2 1.08996 5.39218e-07
	- 4 0.944966 0
	- 5 0.999965 4.18653e-06
	- 6 109.47 0.000390277
	----------------- Step 970000 ----- CPU = 2733.8363 (sec) ----------------
	-TotEng = -3370.1529 KinEng = 660.8433 Temp = 305.0907
	-PotEng = -4030.9962 E_bond = 0.0130 E_angle = 8.3932
	-E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 786.3878
	-E_coul = 14656.8565 E_long = -19482.9603 Press = 143.2199
	-Volume = 11039.1817
	+ 2 1.09005 5.9106e-06
	+ 4 0.945047 0
	+ 5 1.00005 1.28707e-05
	+ 6 109.47 0.000995616
	+---------------- Step 970000 ----- CPU = 3245.2262 (sec) ----------------
	+TotEng = -3440.5933 KinEng = 641.7637 Temp = 296.2822
	+PotEng = -4082.3570 E_bond = 0.8048 E_angle = 6.7757
	+E_dihed = 2.1596 E_impro = 0.0000 E_vdwl = 732.5946
	+E_coul = 14701.5723 E_long = -19526.2640 Press = -1179.8510
	+Volume = 10908.5634
	SHAKE stats (type/ave/delta) on step 975000
	- 2 1.09007 6.26743e-06
	- 4 0.945065 0
	- 5 1.00007 9.73869e-06
	- 6 109.47 0.000972893
	----------------- Step 975000 ----- CPU = 2748.0245 (sec) ----------------
	-TotEng = -3384.2440 KinEng = 664.7867 Temp = 306.9112
	-PotEng = -4049.0308 E_bond = 0.1109 E_angle = 6.0523
	-E_dihed = 0.4313 E_impro = 0.0000 E_vdwl = 861.4651
	-E_coul = 14567.5295 E_long = -19484.6199 Press = 1971.6975
	-Volume = 10743.7388
	+ 2 1.08998 3.0767e-06
	+ 4 0.94498 0
	+ 5 0.999982 9.25485e-06
	+ 6 109.47 0.000720288
	+---------------- Step 975000 ----- CPU = 3262.0415 (sec) ----------------
	+TotEng = -3317.1708 KinEng = 678.3182 Temp = 313.1583
	+PotEng = -3995.4889 E_bond = 6.2728 E_angle = 7.1562
	+E_dihed = 2.5611 E_impro = 0.0000 E_vdwl = 744.4281
	+E_coul = 14767.8965 E_long = -19523.8037 Press = -437.9984
	+Volume = 10907.4808
	SHAKE stats (type/ave/delta) on step 980000
	- 2 1.09008 1.07702e-06
	- 4 0.94507 0
	- 5 1.00007 5.47559e-06
	- 6 109.47 0.000528422
	----------------- Step 980000 ----- CPU = 2762.1063 (sec) ----------------
	-TotEng = -3463.9776 KinEng = 625.0570 Temp = 288.5693
	-PotEng = -4089.0346 E_bond = 0.6279 E_angle = 3.1387
	-E_dihed = 0.1836 E_impro = 0.0000 E_vdwl = 830.8585
	-E_coul = 14563.6702 E_long = -19487.5135 Press = 1332.2485
	-Volume = 10769.1687
	+ 2 1.09004 5.42291e-07
	+ 4 0.945037 0
	+ 5 1.00004 3.42452e-06
	+ 6 109.47 0.000380795
	+---------------- Step 980000 ----- CPU = 3279.2142 (sec) ----------------
	+TotEng = -3329.4174 KinEng = 688.4877 Temp = 317.8532
	+PotEng = -4017.9051 E_bond = 1.4227 E_angle = 4.7828
	+E_dihed = 1.8336 E_impro = 0.0000 E_vdwl = 750.8665
	+E_coul = 14746.4104 E_long = -19523.2211 Press = -244.6664
	+Volume = 11055.0860
	SHAKE stats (type/ave/delta) on step 985000
	- 2 1.09 2.2897e-06
	- 4 0.945001 1.55431e-15
	- 5 1 5.89767e-06
	- 6 109.47 0.000515256
	----------------- Step 985000 ----- CPU = 2775.9428 (sec) ----------------
	-TotEng = -3375.6832 KinEng = 658.4165 Temp = 303.9703
	-PotEng = -4034.0997 E_bond = 0.1028 E_angle = 6.2239
	-E_dihed = 0.1569 E_impro = 0.0000 E_vdwl = 787.2593
	-E_coul = 14656.3498 E_long = -19484.1924 Press = 687.3417
	-Volume = 10653.5070
	+ 2 1.08988 2.29157e-06
	+ 4 0.944898 0
	+ 5 0.999893 9.72062e-06
	+ 6 109.47 0.0009346
	+---------------- Step 985000 ----- CPU = 3296.3301 (sec) ----------------
	+TotEng = -3356.9617 KinEng = 683.7414 Temp = 315.6620
	+PotEng = -4040.7030 E_bond = 0.4169 E_angle = 5.6816
	+E_dihed = 0.3756 E_impro = 0.0000 E_vdwl = 761.6914
	+E_coul = 14715.3906 E_long = -19524.2592 Press = -592.2044
	+Volume = 11357.5348
	SHAKE stats (type/ave/delta) on step 990000
	- 2 1.08997 6.2739e-07
	- 4 0.944974 0
	- 5 0.999973 5.40736e-06
	- 6 109.47 0.000398439
	----------------- Step 990000 ----- CPU = 2789.8532 (sec) ----------------
	-TotEng = -3395.4659 KinEng = 647.3617 Temp = 298.8667
	-PotEng = -4042.8276 E_bond = 0.7000 E_angle = 2.3545
	-E_dihed = 1.5556 E_impro = 0.0000 E_vdwl = 790.0213
	-E_coul = 14647.0511 E_long = -19484.5100 Press = 165.0496
	-Volume = 11067.3841
	+ 2 1.09007 1.82742e-06
	+ 4 0.94506 0
	+ 5 1.00006 7.23065e-06
	+ 6 109.47 0.000522376
	+---------------- Step 990000 ----- CPU = 3313.3272 (sec) ----------------
	+TotEng = -3366.1447 KinEng = 635.0322 Temp = 293.1745
	+PotEng = -4001.1769 E_bond = 0.2429 E_angle = 7.4957
	+E_dihed = 0.9367 E_impro = 0.0000 E_vdwl = 725.8902
	+E_coul = 14789.0544 E_long = -19524.7968 Press = -412.4462
	+Volume = 10767.4879
	SHAKE stats (type/ave/delta) on step 995000
	- 2 1.08993 5.62845e-06
	- 4 0.944936 0
	- 5 0.999938 1.68549e-05
	- 6 109.47 0.00104901
	----------------- Step 995000 ----- CPU = 2803.2536 (sec) ----------------
	-TotEng = -3372.5412 KinEng = 647.1102 Temp = 298.7506
	-PotEng = -4019.6514 E_bond = 0.6271 E_angle = 6.1806
	-E_dihed = 0.2944 E_impro = 0.0000 E_vdwl = 774.1613
	-E_coul = 14682.6551 E_long = -19483.5700 Press = 155.4296
	-Volume = 10852.4682
	+ 2 1.09001 3.00407e-06
	+ 4 0.945012 0
	+ 5 1.00001 9.2454e-06
	+ 6 109.47 0.000849454
	+---------------- Step 995000 ----- CPU = 3329.9916 (sec) ----------------
	+TotEng = -3397.5895 KinEng = 652.4218 Temp = 301.2027
	+PotEng = -4050.0113 E_bond = 0.3135 E_angle = 4.6724
	+E_dihed = 0.2348 E_impro = 0.0000 E_vdwl = 785.6046
	+E_coul = 14683.3220 E_long = -19524.1585 Press = 119.0939
	+Volume = 10937.9559
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 1.08995 2.09497e-06
	- 4 0.94496 0
	- 5 0.999959 5.003e-06
	- 6 109.47 0.000721597
	----------------- Step 1000000 ----- CPU = 2816.6260 (sec) ----------------
	-TotEng = -3374.8023 KinEng = 640.9879 Temp = 295.9241
	-PotEng = -4015.7902 E_bond = 1.5038 E_angle = 5.7053
	-E_dihed = 0.6079 E_impro = 0.0000 E_vdwl = 736.1284
	-E_coul = 14727.0929 E_long = -19486.8285 Press = -323.3007
	-Volume = 10766.0098
	+ 2 1.09002 1.36639e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.99386e-06
	+ 6 109.47 0.000516248
	+---------------- Step 1000000 ----- CPU = 3346.9507 (sec) ----------------
	+TotEng = -3380.8802 KinEng = 642.9298 Temp = 296.8206
	+PotEng = -4023.8100 E_bond = 0.0074 E_angle = 5.7883
	+E_dihed = 0.8911 E_impro = 0.0000 E_vdwl = 752.4104
	+E_coul = 14742.8641 E_long = -19525.7713 Press = -308.5799
	+Volume = 11125.0815
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 1.08989 3.28531e-06
	- 4 0.944909 0
	- 5 0.999904 5.11098e-06
	- 6 109.47 0.000426266
	----------------- Step 1005000 ----- CPU = 2829.2785 (sec) ----------------
	-TotEng = -3365.7960 KinEng = 648.4934 Temp = 299.3891
	-PotEng = -4014.2893 E_bond = 0.7193 E_angle = 2.7344
	-E_dihed = 0.4973 E_impro = 0.0000 E_vdwl = 682.9197
	-E_coul = 14782.6634 E_long = -19483.8234 Press = -2134.0121
	-Volume = 11216.3818
	+ 2 1.09005 2.28211e-06
	+ 4 0.945045 0
	+ 5 1.00005 1.75358e-05
	+ 6 109.47 0.00149769
	+---------------- Step 1005000 ----- CPU = 3362.7873 (sec) ----------------
	+TotEng = -3368.0281 KinEng = 650.8883 Temp = 300.4948
	+PotEng = -4018.9164 E_bond = 0.1499 E_angle = 4.8405
	+E_dihed = 1.4136 E_impro = 0.0000 E_vdwl = 756.3772
	+E_coul = 14738.2925 E_long = -19519.9901 Press = -395.4399
	+Volume = 11077.4945
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 1.08999 6.34146e-07
	- 4 0.944993 0
	- 5 0.999994 4.33858e-06
	- 6 109.47 0.000495736
	----------------- Step 1010000 ----- CPU = 2842.4460 (sec) ----------------
	-TotEng = -3398.4927 KinEng = 652.9499 Temp = 301.4465
	-PotEng = -4051.4425 E_bond = 0.2246 E_angle = 4.9267
	-E_dihed = 0.7574 E_impro = 0.0000 E_vdwl = 832.9324
	-E_coul = 14591.7982 E_long = -19482.0819 Press = 1345.0484
	-Volume = 10793.6061
	+ 2 1.08988 2.4016e-06
	+ 4 0.944899 0
	+ 5 0.999894 6.46558e-06
	+ 6 109.47 0.000594353
	+---------------- Step 1010000 ----- CPU = 3378.4770 (sec) ----------------
	+TotEng = -3398.4506 KinEng = 642.8748 Temp = 296.7952
	+PotEng = -4041.3254 E_bond = 0.2911 E_angle = 3.8428
	+E_dihed = 0.6425 E_impro = 0.0000 E_vdwl = 743.0159
	+E_coul = 14738.3983 E_long = -19527.5159 Press = -793.9780
	+Volume = 11168.7927
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 1.09007 1.4913e-06
	- 4 0.94506 0
	- 5 1.00006 5.97016e-06
	- 6 109.47 0.000610807
	----------------- Step 1015000 ----- CPU = 2855.8102 (sec) ----------------
	-TotEng = -3332.4756 KinEng = 645.4735 Temp = 297.9949
	-PotEng = -3977.9491 E_bond = 0.2096 E_angle = 5.9444
	-E_dihed = 0.2219 E_impro = 0.0000 E_vdwl = 805.1715
	-E_coul = 14693.8065 E_long = -19483.3030 Press = 1130.2967
	-Volume = 10872.7471
	+ 2 1.09005 9.75408e-07
	+ 4 0.945044 0
	+ 5 1.00005 5.163e-06
	+ 6 109.47 0.000506878
	+---------------- Step 1015000 ----- CPU = 3394.2259 (sec) ----------------
	+TotEng = -3397.3610 KinEng = 631.7916 Temp = 291.6784
	+PotEng = -4029.1526 E_bond = 0.1051 E_angle = 6.1331
	+E_dihed = 0.5446 E_impro = 0.0000 E_vdwl = 771.9679
	+E_coul = 14717.7420 E_long = -19525.6453 Press = -51.7216
	+Volume = 11147.8820
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 1.09012 5.66982e-07
	- 4 0.945101 0
	- 5 1.00011 4.44863e-06
	- 6 109.47 0.000404566
	----------------- Step 1020000 ----- CPU = 2868.8774 (sec) ----------------
	-TotEng = -3339.0855 KinEng = 667.4212 Temp = 308.1275
	-PotEng = -4006.5066 E_bond = 0.7117 E_angle = 4.9020
	-E_dihed = 0.8329 E_impro = 0.0000 E_vdwl = 771.1913
	-E_coul = 14698.3922 E_long = -19482.5367 Press = -24.0312
	-Volume = 11290.6428
	+ 2 1.08998 5.53921e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.82816e-06
	+ 6 109.47 0.000430157
	+---------------- Step 1020000 ----- CPU = 3409.7974 (sec) ----------------
	+TotEng = -3404.3977 KinEng = 665.7679 Temp = 307.3642
	+PotEng = -4070.1656 E_bond = 0.3144 E_angle = 3.5774
	+E_dihed = 0.9551 E_impro = 0.0000 E_vdwl = 777.3560
	+E_coul = 14671.1321 E_long = -19523.5006 Press = 68.1536
	+Volume = 10844.1973
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 1.09001 2.03729e-07
	- 4 0.945009 0
	- 5 1.00001 3.70729e-06
	- 6 109.47 0.000330615
	----------------- Step 1025000 ----- CPU = 2882.6407 (sec) ----------------
	-TotEng = -3343.9446 KinEng = 668.8639 Temp = 308.7936
	-PotEng = -4012.8086 E_bond = 2.2426 E_angle = 2.2858
	-E_dihed = 0.2511 E_impro = 0.0000 E_vdwl = 793.1805
	-E_coul = 14672.7130 E_long = -19483.4817 Press = 250.3674
	-Volume = 11004.7277
	+ 2 1.08985 5.23429e-06
	+ 4 0.944868 0
	+ 5 0.999862 7.48555e-06
	+ 6 109.47 0.000953885
	+---------------- Step 1025000 ----- CPU = 3425.5786 (sec) ----------------
	+TotEng = -3364.0236 KinEng = 664.8132 Temp = 306.9235
	+PotEng = -4028.8368 E_bond = 0.1305 E_angle = 4.4480
	+E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 771.0231
	+E_coul = 14720.0976 E_long = -19524.7384 Press = 348.8909
	+Volume = 10752.7136
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 1.09007 1.42736e-07
	- 4 0.945058 3.88578e-15
	- 5 1.00006 4.4882e-06
	- 6 109.47 0.000371697
	----------------- Step 1030000 ----- CPU = 2897.0068 (sec) ----------------
	-TotEng = -3380.3103 KinEng = 648.6868 Temp = 299.4784
	-PotEng = -4028.9971 E_bond = 1.4122 E_angle = 4.5801
	-E_dihed = 0.5105 E_impro = 0.0000 E_vdwl = 813.7628
	-E_coul = 14633.1367 E_long = -19482.3993 Press = 546.6103
	-Volume = 11023.2120
	+ 2 1.09004 6.34576e-07
	+ 4 0.945038 0
	+ 5 1.00004 6.15974e-06
	+ 6 109.47 0.000419683
	+---------------- Step 1030000 ----- CPU = 3442.7976 (sec) ----------------
	+TotEng = -3350.5503 KinEng = 642.1776 Temp = 296.4733
	+PotEng = -3992.7279 E_bond = 0.8846 E_angle = 3.9627
	+E_dihed = 0.2099 E_impro = 0.0000 E_vdwl = 732.8094
	+E_coul = 14792.0858 E_long = -19522.6803 Press = -829.7627
	+Volume = 11297.1988
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 1.09001 1.83094e-06
	- 4 0.945008 1.22125e-15
	- 5 1.00001 5.77383e-06
	- 6 109.47 0.000593651
	----------------- Step 1035000 ----- CPU = 2911.2049 (sec) ----------------
	-TotEng = -3387.5660 KinEng = 629.8227 Temp = 290.7695
	-PotEng = -4017.3888 E_bond = 0.4403 E_angle = 3.3107
	-E_dihed = 0.4526 E_impro = 0.0000 E_vdwl = 745.1226
	-E_coul = 14719.2098 E_long = -19485.9247 Press = 91.1251
	-Volume = 10799.0136
	+ 2 1.09011 2.02482e-07
	+ 4 0.945098 0
	+ 5 1.0001 4.15356e-06
	+ 6 109.47 0.000415249
	+---------------- Step 1035000 ----- CPU = 3459.6868 (sec) ----------------
	+TotEng = -3387.4099 KinEng = 637.4743 Temp = 294.3020
	+PotEng = -4024.8843 E_bond = 0.4378 E_angle = 4.6235
	+E_dihed = 1.2997 E_impro = 0.0000 E_vdwl = 862.3947
	+E_coul = 14630.8725 E_long = -19524.5125 Press = 2063.8693
	+Volume = 10828.0933
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 1.09009 5.14966e-06
	- 4 0.94508 1.55431e-15
	- 5 1.00009 1.76722e-05
	- 6 109.47 0.00164354
	----------------- Step 1040000 ----- CPU = 2924.9797 (sec) ----------------
	-TotEng = -3386.3119 KinEng = 644.7466 Temp = 297.6593
	-PotEng = -4031.0585 E_bond = 0.7818 E_angle = 2.6825
	-E_dihed = 0.2114 E_impro = 0.0000 E_vdwl = 785.0717
	-E_coul = 14665.1697 E_long = -19484.9755 Press = -26.3000
	-Volume = 11099.1792
	+ 2 1.09015 1.80267e-06
	+ 4 0.945131 2.88658e-15
	+ 5 1.00014 6.02072e-06
	+ 6 109.47 0.000832158
	+---------------- Step 1040000 ----- CPU = 3476.3050 (sec) ----------------
	+TotEng = -3396.5195 KinEng = 661.6677 Temp = 305.4713
	+PotEng = -4058.1872 E_bond = 1.4169 E_angle = 5.5218
	+E_dihed = 0.8288 E_impro = 0.0000 E_vdwl = 720.1897
	+E_coul = 14738.8871 E_long = -19525.0315 Press = -802.0783
	+Volume = 10768.8187
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 1.08993 3.15867e-07
	- 4 0.944936 0
	- 5 0.999933 5.143e-06
	- 6 109.47 0.000382776
	----------------- Step 1045000 ----- CPU = 2938.9075 (sec) ----------------
	-TotEng = -3365.1606 KinEng = 648.1353 Temp = 299.2238
	-PotEng = -4013.2959 E_bond = 0.2379 E_angle = 5.5665
	-E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 748.6703
	-E_coul = 14716.6374 E_long = -19484.7153 Press = -292.9965
	-Volume = 10793.7723
	+ 2 1.08994 4.62007e-07
	+ 4 0.944944 0
	+ 5 0.999945 5.94254e-06
	+ 6 109.47 0.000460563
	+---------------- Step 1045000 ----- CPU = 3493.3031 (sec) ----------------
	+TotEng = -3354.8448 KinEng = 639.4938 Temp = 295.2343
	+PotEng = -3994.3386 E_bond = 0.6262 E_angle = 2.5661
	+E_dihed = 1.0200 E_impro = 0.0000 E_vdwl = 744.2747
	+E_coul = 14781.6909 E_long = -19524.5165 Press = -267.2702
	+Volume = 11097.2857
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 1.09002 1.58686e-06
	- 4 0.94502 0
	- 5 1.00002 6.17337e-06
	- 6 109.47 0.000671886
	----------------- Step 1050000 ----- CPU = 2953.4180 (sec) ----------------
	-TotEng = -3358.4256 KinEng = 655.2053 Temp = 302.4878
	-PotEng = -4013.6308 E_bond = 0.0887 E_angle = 5.5751
	-E_dihed = 0.9441 E_impro = 0.0000 E_vdwl = 750.1182
	-E_coul = 14710.8107 E_long = -19481.1676 Press = -581.1457
	-Volume = 11071.3674
	+ 2 1.09002 1.77688e-06
	+ 4 0.945015 0
	+ 5 1.00002 6.21124e-06
	+ 6 109.47 0.0005613
	+---------------- Step 1050000 ----- CPU = 3510.1616 (sec) ----------------
	+TotEng = -3354.1464 KinEng = 670.3131 Temp = 309.4626
	+PotEng = -4024.4594 E_bond = 0.1596 E_angle = 3.5052
	+E_dihed = 0.1054 E_impro = 0.0000 E_vdwl = 717.1682
	+E_coul = 14780.8763 E_long = -19526.2740 Press = -842.5363
	+Volume = 10942.8533
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 1.09015 1.40462e-06
	- 4 0.945128 0
	- 5 1.00014 6.49352e-06
	- 6 109.47 0.000560494
	----------------- Step 1055000 ----- CPU = 2967.6796 (sec) ----------------
	-TotEng = -3370.8016 KinEng = 656.3326 Temp = 303.0083
	-PotEng = -4027.1343 E_bond = 2.0252 E_angle = 2.5159
	-E_dihed = 0.0323 E_impro = 0.0000 E_vdwl = 762.8749
	-E_coul = 14687.2449 E_long = -19481.8275 Press = -477.6239
	-Volume = 11125.8305
	+ 2 1.09 1.01191e-06
	+ 4 0.945002 0
	+ 5 1 4.26392e-06
	+ 6 109.47 0.00041179
	+---------------- Step 1055000 ----- CPU = 3527.2751 (sec) ----------------
	+TotEng = -3314.4991 KinEng = 661.6376 Temp = 305.4574
	+PotEng = -3976.1367 E_bond = 0.9339 E_angle = 5.1167
	+E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 751.7626
	+E_coul = 14786.9876 E_long = -19522.1081 Press = -148.8833
	+Volume = 10998.6827
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 1.09002 1.87671e-06
	- 4 0.945016 0
	- 5 1.00002 7.10172e-06
	- 6 109.47 0.000781175
	----------------- Step 1060000 ----- CPU = 2981.6717 (sec) ----------------
	-TotEng = -3381.6583 KinEng = 678.6854 Temp = 313.3278
	-PotEng = -4060.3437 E_bond = 0.7004 E_angle = 2.0220
	-E_dihed = 1.3981 E_impro = 0.0000 E_vdwl = 764.5640
	-E_coul = 14655.6490 E_long = -19484.6772 Press = -352.3180
	-Volume = 10977.1701
	+ 2 1.09005 5.95885e-07
	+ 4 0.94504 0
	+ 5 1.00004 3.80838e-06
	+ 6 109.47 0.00038487
	+---------------- Step 1060000 ----- CPU = 3544.5725 (sec) ----------------
	+TotEng = -3423.5602 KinEng = 634.2410 Temp = 292.8092
	+PotEng = -4057.8012 E_bond = 0.2930 E_angle = 4.6402
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 818.6353
	+E_coul = 14639.3509 E_long = -19520.7976 Press = 1171.2943
	+Volume = 10782.0686
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 1.09001 3.11725e-06
	- 4 0.945005 0
	- 5 1 9.57048e-06
	- 6 109.47 0.0010386
	----------------- Step 1065000 ----- CPU = 2996.3352 (sec) ----------------
	-TotEng = -3411.9452 KinEng = 638.5351 Temp = 294.7917
	-PotEng = -4050.4803 E_bond = 0.9066 E_angle = 3.1117
	-E_dihed = 2.2530 E_impro = 0.0000 E_vdwl = 789.6419
	-E_coul = 14636.4236 E_long = -19482.8171 Press = -125.6055
	-Volume = 11214.3179
	+ 2 1.08997 2.44085e-06
	+ 4 0.94497 0
	+ 5 0.999976 1.01829e-05
	+ 6 109.47 0.000910404
	+---------------- Step 1065000 ----- CPU = 3561.6927 (sec) ----------------
	+TotEng = -3362.1703 KinEng = 663.6927 Temp = 306.4062
	+PotEng = -4025.8630 E_bond = 0.7454 E_angle = 4.6698
	+E_dihed = 2.3126 E_impro = 0.0000 E_vdwl = 836.7001
	+E_coul = 14650.6348 E_long = -19520.9258 Press = 1358.0191
	+Volume = 10970.5863
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 1.08987 1.46493e-07
	- 4 0.944884 0
	- 5 0.999878 4.78967e-06
	- 6 109.47 0.0003818
	----------------- Step 1070000 ----- CPU = 3010.8719 (sec) ----------------
	-TotEng = -3374.9005 KinEng = 650.8036 Temp = 300.4557
	-PotEng = -4025.7041 E_bond = 0.3586 E_angle = 6.4003
	-E_dihed = 1.0908 E_impro = 0.0000 E_vdwl = 821.7951
	-E_coul = 14629.4715 E_long = -19484.8204 Press = 1341.1945
	-Volume = 10819.0072
	+ 2 1.09021 4.54347e-06
	+ 4 0.945179 0
	+ 5 1.00019 1.47392e-05
	+ 6 109.47 0.00106416
	+---------------- Step 1070000 ----- CPU = 3578.6747 (sec) ----------------
	+TotEng = -3353.9716 KinEng = 655.0782 Temp = 302.4291
	+PotEng = -4009.0499 E_bond = 0.0775 E_angle = 4.0392
	+E_dihed = 0.5474 E_impro = 0.0000 E_vdwl = 820.6281
	+E_coul = 14689.5257 E_long = -19523.8678 Press = 1265.5476
	+Volume = 10870.8990
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 1.09007 5.39302e-07
	- 4 0.945058 1.66533e-15
	- 5 1.00006 6.27434e-06
	- 6 109.47 0.000498717
	----------------- Step 1075000 ----- CPU = 3025.0478 (sec) ----------------
	-TotEng = -3440.6496 KinEng = 655.9998 Temp = 302.8546
	-PotEng = -4096.6493 E_bond = 0.6648 E_angle = 5.7922
	-E_dihed = 0.6274 E_impro = 0.0000 E_vdwl = 814.5808
	-E_coul = 14568.6319 E_long = -19486.9464 Press = 537.3541
	-Volume = 10804.7311
	+ 2 1.09007 1.22088e-07
	+ 4 0.945059 0
	+ 5 1.00006 4.16374e-06
	+ 6 109.47 0.000363854
	+---------------- Step 1075000 ----- CPU = 3595.2990 (sec) ----------------
	+TotEng = -3370.5180 KinEng = 636.8734 Temp = 294.0245
	+PotEng = -4007.3914 E_bond = 0.8454 E_angle = 3.4771
	+E_dihed = 0.3834 E_impro = 0.0000 E_vdwl = 748.7550
	+E_coul = 14764.4846 E_long = -19525.3370 Press = -3.6569
	+Volume = 10770.8368
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 1.0901 1.88355e-06
	- 4 0.945088 0
	- 5 1.00009 8.77241e-06
	- 6 109.47 0.000681266
	----------------- Step 1080000 ----- CPU = 3039.1963 (sec) ----------------
	-TotEng = -3343.5677 KinEng = 657.3870 Temp = 303.4950
	-PotEng = -4000.9547 E_bond = 0.4590 E_angle = 2.0785
	-E_dihed = 0.3053 E_impro = 0.0000 E_vdwl = 779.3502
	-E_coul = 14704.6405 E_long = -19487.7881 Press = 433.3883
	-Volume = 11084.6406
	+ 2 1.09005 1.84602e-06
	+ 4 0.945039 0
	+ 5 1.00004 4.03631e-06
	+ 6 109.47 0.000452812
	+---------------- Step 1080000 ----- CPU = 3611.8915 (sec) ----------------
	+TotEng = -3411.4353 KinEng = 664.1013 Temp = 306.5948
	+PotEng = -4075.5366 E_bond = 0.1564 E_angle = 2.4868
	+E_dihed = 0.0771 E_impro = 0.0000 E_vdwl = 744.8894
	+E_coul = 14699.8593 E_long = -19523.0056 Press = -717.9998
	+Volume = 10936.6727
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 1.09001 9.3735e-07
	- 4 0.94501 0
	- 5 1.00001 5.13751e-06
	- 6 109.47 0.000464331
	----------------- Step 1085000 ----- CPU = 3053.1099 (sec) ----------------
	-TotEng = -3332.9831 KinEng = 645.6279 Temp = 298.0662
	-PotEng = -3978.6110 E_bond = 0.0968 E_angle = 6.0739
	-E_dihed = 0.5914 E_impro = 0.0000 E_vdwl = 764.7577
	-E_coul = 14734.3774 E_long = -19484.5082 Press = 409.7101
	-Volume = 10826.6045
	+ 2 1.08994 1.99746e-06
	+ 4 0.94495 0
	+ 5 0.999948 5.1267e-06
	+ 6 109.47 0.000534221
	+---------------- Step 1085000 ----- CPU = 3628.4136 (sec) ----------------
	+TotEng = -3407.9067 KinEng = 628.1334 Temp = 289.9895
	+PotEng = -4036.0400 E_bond = 1.7512 E_angle = 5.2693
	+E_dihed = 0.1399 E_impro = 0.0000 E_vdwl = 737.7778
	+E_coul = 14744.0619 E_long = -19525.0403 Press = -928.6973
	+Volume = 11113.9154
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 1.08988 8.99344e-07
	- 4 0.9449 0
	- 5 0.999895 4.53673e-06
	- 6 109.47 0.000396809
	----------------- Step 1090000 ----- CPU = 3067.4710 (sec) ----------------
	-TotEng = -3383.9869 KinEng = 653.4627 Temp = 301.6833
	-PotEng = -4037.4496 E_bond = 0.3960 E_angle = 7.0043
	-E_dihed = 0.3938 E_impro = 0.0000 E_vdwl = 717.6804
	-E_coul = 14722.2060 E_long = -19485.1300 Press = -1099.0969
	-Volume = 10864.7407
	+ 2 1.09004 1.09389e-07
	+ 4 0.945032 0
	+ 5 1.00004 4.71993e-06
	+ 6 109.47 0.000385644
	+---------------- Step 1090000 ----- CPU = 3644.8244 (sec) ----------------
	+TotEng = -3359.9355 KinEng = 649.6762 Temp = 299.9352
	+PotEng = -4009.6117 E_bond = 0.6470 E_angle = 1.7693
	+E_dihed = 0.4077 E_impro = 0.0000 E_vdwl = 726.8899
	+E_coul = 14783.8351 E_long = -19523.1606 Press = -1032.0813
	+Volume = 11058.0274
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 1.08998 2.88307e-06
	- 4 0.944986 0
	- 5 0.999986 1.07299e-05
	- 6 109.47 0.00133398
	----------------- Step 1095000 ----- CPU = 3081.8410 (sec) ----------------
	-TotEng = -3408.8181 KinEng = 657.0005 Temp = 303.3166
	-PotEng = -4065.8187 E_bond = 1.8918 E_angle = 2.7507
	-E_dihed = 1.4282 E_impro = 0.0000 E_vdwl = 795.0155
	-E_coul = 14615.3443 E_long = -19482.2491 Press = -94.2902
	-Volume = 11004.8279
	+ 2 1.09011 1.05272e-06
	+ 4 0.945095 0
	+ 5 1.0001 7.41993e-06
	+ 6 109.47 0.000595947
	+---------------- Step 1095000 ----- CPU = 3661.2963 (sec) ----------------
	+TotEng = -3360.2672 KinEng = 645.0979 Temp = 297.8215
	+PotEng = -4005.3651 E_bond = 0.6765 E_angle = 2.8551
	+E_dihed = 1.1523 E_impro = 0.0000 E_vdwl = 756.9637
	+E_coul = 14755.9489 E_long = -19522.9616 Press = 212.5139
	+Volume = 10814.8951
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 1.09003 2.87178e-06
	- 4 0.94503 0
	- 5 1.00003 6.01937e-06
	- 6 109.47 0.000612835
	----------------- Step 1100000 ----- CPU = 3096.2062 (sec) ----------------
	-TotEng = -3399.8689 KinEng = 642.9689 Temp = 296.8386
	-PotEng = -4042.8378 E_bond = 2.6523 E_angle = 4.6319
	-E_dihed = 0.1447 E_impro = 0.0000 E_vdwl = 791.1879
	-E_coul = 14642.7236 E_long = -19484.1782 Press = -86.2631
	-Volume = 11060.6577
	+ 2 1.09015 9.60795e-07
	+ 4 0.945128 0
	+ 5 1.00014 1.00661e-05
	+ 6 109.47 0.000859949
	+---------------- Step 1100000 ----- CPU = 3677.6927 (sec) ----------------
	+TotEng = -3421.4263 KinEng = 620.4160 Temp = 286.4267
	+PotEng = -4041.8422 E_bond = 0.8236 E_angle = 1.7683
	+E_dihed = 0.4642 E_impro = 0.0000 E_vdwl = 739.9825
	+E_coul = 14740.6369 E_long = -19525.5177 Press = -765.4208
	+Volume = 11020.4243
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 1.08999 4.12353e-06
	- 4 0.944994 0
	- 5 0.999994 8.06628e-06
	- 6 109.47 0.000835554
	----------------- Step 1105000 ----- CPU = 3110.5990 (sec) ----------------
	-TotEng = -3362.7472 KinEng = 668.7861 Temp = 308.7576
	-PotEng = -4031.5333 E_bond = 2.0055 E_angle = 5.3248
	-E_dihed = 0.3072 E_impro = 0.0000 E_vdwl = 776.4525
	-E_coul = 14671.4155 E_long = -19487.0387 Press = 88.0594
	-Volume = 10891.1334
	+ 2 1.09017 8.81341e-07
	+ 4 0.945146 0
	+ 5 1.00016 7.17078e-06
	+ 6 109.47 0.00059813
	+---------------- Step 1105000 ----- CPU = 3694.3674 (sec) ----------------
	+TotEng = -3417.7116 KinEng = 645.6801 Temp = 298.0903
	+PotEng = -4063.3917 E_bond = 0.0800 E_angle = 4.5605
	+E_dihed = 0.1916 E_impro = 0.0000 E_vdwl = 827.1166
	+E_coul = 14629.4474 E_long = -19524.7879 Press = 1281.4883
	+Volume = 10754.0974
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 1.09021 5.37533e-07
	- 4 0.945178 0
	- 5 1.00019 3.83444e-06
	- 6 109.47 0.00036645
	----------------- Step 1110000 ----- CPU = 3125.0857 (sec) ----------------
	-TotEng = -3381.0143 KinEng = 657.4647 Temp = 303.5309
	-PotEng = -4038.4790 E_bond = 1.4112 E_angle = 2.7258
	-E_dihed = 0.7014 E_impro = 0.0000 E_vdwl = 790.2854
	-E_coul = 14650.6836 E_long = -19484.2865 Press = 402.6152
	-Volume = 11038.3821
	+ 2 1.08993 8.52954e-07
	+ 4 0.944939 0
	+ 5 0.999936 5.1912e-06
	+ 6 109.47 0.000505847
	+---------------- Step 1110000 ----- CPU = 3710.7762 (sec) ----------------
	+TotEng = -3417.4796 KinEng = 659.2545 Temp = 304.3572
	+PotEng = -4076.7341 E_bond = 0.1612 E_angle = 2.1875
	+E_dihed = 1.0976 E_impro = 0.0000 E_vdwl = 829.1904
	+E_coul = 14617.4785 E_long = -19526.8493 Press = 1011.8701
	+Volume = 10902.8054
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 1.09005 1.58907e-06
	- 4 0.945041 0
	- 5 1.00004 7.57586e-06
	- 6 109.47 0.000852232
	----------------- Step 1115000 ----- CPU = 3139.4718 (sec) ----------------
	-TotEng = -3383.7027 KinEng = 658.3035 Temp = 303.9182
	-PotEng = -4042.0062 E_bond = 1.0741 E_angle = 3.1905
	-E_dihed = 1.4950 E_impro = 0.0000 E_vdwl = 858.9533
	-E_coul = 14578.1723 E_long = -19484.8914 Press = 1607.6581
	-Volume = 10889.4828
	+ 2 1.09 2.61116e-06
	+ 4 0.944999 0
	+ 5 1 6.21941e-06
	+ 6 109.47 0.000602474
	+---------------- Step 1115000 ----- CPU = 3726.8416 (sec) ----------------
	+TotEng = -3403.0641 KinEng = 643.2728 Temp = 296.9790
	+PotEng = -4046.3370 E_bond = 0.0305 E_angle = 0.9890
	+E_dihed = 0.0482 E_impro = 0.0000 E_vdwl = 780.0950
	+E_coul = 14697.1673 E_long = -19524.6670 Press = 134.4408
	+Volume = 10960.3891
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 1.08987 1.08414e-06
	- 4 0.944887 0
	- 5 0.999881 4.59978e-06
	- 6 109.47 0.000502571
	----------------- Step 1120000 ----- CPU = 3153.5633 (sec) ----------------
	-TotEng = -3353.3852 KinEng = 645.0836 Temp = 297.8149
	-PotEng = -3998.4689 E_bond = 0.0203 E_angle = 7.0287
	-E_dihed = 0.7621 E_impro = 0.0000 E_vdwl = 746.9639
	-E_coul = 14731.8885 E_long = -19485.1322 Press = -366.7632
	-Volume = 11005.6802
	+ 2 1.09015 1.37766e-06
	+ 4 0.945129 0
	+ 5 1.00014 1.09699e-05
	+ 6 109.47 0.000946912
	+---------------- Step 1120000 ----- CPU = 3742.9833 (sec) ----------------
	+TotEng = -3345.8560 KinEng = 648.6672 Temp = 299.4693
	+PotEng = -3994.5232 E_bond = 0.3345 E_angle = 3.9107
	+E_dihed = 0.0159 E_impro = 0.0000 E_vdwl = 753.0092
	+E_coul = 14771.9709 E_long = -19523.7644 Press = 82.9457
	+Volume = 10935.2445
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 1.09004 8.54935e-07
	- 4 0.945035 0
	- 5 1.00004 4.16405e-06
	- 6 109.47 0.000376958
	----------------- Step 1125000 ----- CPU = 3167.9837 (sec) ----------------
	-TotEng = -3379.2711 KinEng = 637.4022 Temp = 294.2687
	-PotEng = -4016.6733 E_bond = 2.9440 E_angle = 3.9853
	-E_dihed = 0.3061 E_impro = 0.0000 E_vdwl = 727.0844
	-E_coul = 14732.9226 E_long = -19483.9157 Press = -336.2063
	-Volume = 10813.0780
	+ 2 1.09009 3.1776e-07
	+ 4 0.945081 0
	+ 5 1.00009 4.85195e-06
	+ 6 109.47 0.000422418
	+---------------- Step 1125000 ----- CPU = 3759.1323 (sec) ----------------
	+TotEng = -3347.5456 KinEng = 655.2565 Temp = 302.5114
	+PotEng = -4002.8021 E_bond = 0.2165 E_angle = 2.7227
	+E_dihed = 0.1174 E_impro = 0.0000 E_vdwl = 746.8605
	+E_coul = 14769.6161 E_long = -19522.3353 Press = -656.6968
	+Volume = 11319.2121
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 1.09002 3.45853e-06
	- 4 0.945017 0
	- 5 1.00002 5.31679e-06
	- 6 109.47 0.000427298
	----------------- Step 1130000 ----- CPU = 3181.9897 (sec) ----------------
	-TotEng = -3383.1757 KinEng = 666.9462 Temp = 307.9082
	-PotEng = -4050.1220 E_bond = 0.1432 E_angle = 5.5592
	-E_dihed = 0.2134 E_impro = 0.0000 E_vdwl = 744.2467
	-E_coul = 14683.0458 E_long = -19483.3303 Press = -511.3371
	-Volume = 10854.5242
	+ 2 1.09001 1.2166e-06
	+ 4 0.945008 0
	+ 5 1.00001 9.93435e-06
	+ 6 109.47 0.000960865
	+---------------- Step 1130000 ----- CPU = 3773.6464 (sec) ----------------
	+TotEng = -3317.9947 KinEng = 683.7072 Temp = 315.6462
	+PotEng = -4001.7020 E_bond = 0.1041 E_angle = 2.4532
	+E_dihed = 0.5045 E_impro = 0.0000 E_vdwl = 767.7836
	+E_coul = 14750.5757 E_long = -19523.1230 Press = 233.6592
	+Volume = 10990.4343
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 1.08996 2.27361e-06
	- 4 0.944962 0
	- 5 0.999962 9.53856e-06
	- 6 109.47 0.00106022
	----------------- Step 1135000 ----- CPU = 3195.7470 (sec) ----------------
	-TotEng = -3370.0113 KinEng = 657.9632 Temp = 303.7610
	-PotEng = -4027.9745 E_bond = 0.7873 E_angle = 3.0525
	-E_dihed = 0.5393 E_impro = 0.0000 E_vdwl = 784.6685
	-E_coul = 14665.5753 E_long = -19482.5974 Press = 462.5546
	-Volume = 10839.1772
	+ 2 1.0899 1.55534e-06
	+ 4 0.944911 0
	+ 5 0.999907 7.4891e-06
	+ 6 109.47 0.000965492
	+---------------- Step 1135000 ----- CPU = 3788.5856 (sec) ----------------
	+TotEng = -3278.9889 KinEng = 689.6615 Temp = 318.3951
	+PotEng = -3968.6504 E_bond = 0.8713 E_angle = 1.5618
	+E_dihed = 0.8980 E_impro = 0.0000 E_vdwl = 744.2355
	+E_coul = 14807.5968 E_long = -19523.8138 Press = -90.6912
	+Volume = 11188.5728
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 1.09011 1.58531e-06
	- 4 0.945092 0
	- 5 1.0001 6.66868e-06
	- 6 109.47 0.000456781
	----------------- Step 1140000 ----- CPU = 3209.3492 (sec) ----------------
	-TotEng = -3395.7668 KinEng = 664.3538 Temp = 306.7114
	-PotEng = -4060.1206 E_bond = 0.4287 E_angle = 3.5877
	-E_dihed = 1.4168 E_impro = 0.0000 E_vdwl = 775.3132
	-E_coul = 14644.2736 E_long = -19485.1407 Press = -19.1086
	-Volume = 11009.0261
	+ 2 1.09001 7.89211e-07
	+ 4 0.94501 0
	+ 5 1.00001 7.87719e-06
	+ 6 109.47 0.000709081
	+---------------- Step 1140000 ----- CPU = 3803.4972 (sec) ----------------
	+TotEng = -3376.6841 KinEng = 658.3397 Temp = 303.9349
	+PotEng = -4035.0238 E_bond = 0.5197 E_angle = 1.9383
	+E_dihed = 1.7520 E_impro = 0.0000 E_vdwl = 755.7191
	+E_coul = 14732.2802 E_long = -19527.2331 Press = -626.7310
	+Volume = 11335.3883
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 1.09003 6.34017e-07
	- 4 0.94503 0
	- 5 1.00003 8.31602e-06
	- 6 109.47 0.000608362
	----------------- Step 1145000 ----- CPU = 3222.8739 (sec) ----------------
	-TotEng = -3336.6373 KinEng = 678.2292 Temp = 313.1172
	-PotEng = -4014.8664 E_bond = 0.5956 E_angle = 3.8425
	-E_dihed = 1.1717 E_impro = 0.0000 E_vdwl = 743.8740
	-E_coul = 14722.0353 E_long = -19486.3856 Press = -266.2555
	-Volume = 10890.7413
	+ 2 1.09001 2.31218e-06
	+ 4 0.945011 0
	+ 5 1.00001 9.91219e-06
	+ 6 109.47 0.000744213
	+---------------- Step 1145000 ----- CPU = 3818.6372 (sec) ----------------
	+TotEng = -3369.6232 KinEng = 659.4521 Temp = 304.4484
	+PotEng = -4029.0753 E_bond = 0.0864 E_angle = 3.4773
	+E_dihed = 0.0931 E_impro = 0.0000 E_vdwl = 736.7010
	+E_coul = 14754.1339 E_long = -19523.5670 Press = -705.7880
	+Volume = 11145.8573
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 1.08995 3.7456e-07
	- 4 0.944957 0
	- 5 0.999956 4.05513e-06
	- 6 109.47 0.000382175
	----------------- Step 1150000 ----- CPU = 3236.4084 (sec) ----------------
	-TotEng = -3436.7698 KinEng = 659.9675 Temp = 304.6864
	-PotEng = -4096.7373 E_bond = 0.3086 E_angle = 5.1712
	-E_dihed = 0.4257 E_impro = 0.0000 E_vdwl = 795.2957
	-E_coul = 14586.6826 E_long = -19484.6211 Press = 398.7695
	-Volume = 10770.7148
	+ 2 1.09012 5.95695e-07
	+ 4 0.945106 0
	+ 5 1.00011 4.59104e-06
	+ 6 109.47 0.000453891
	+---------------- Step 1150000 ----- CPU = 3833.8689 (sec) ----------------
	+TotEng = -3402.3865 KinEng = 643.0995 Temp = 296.8989
	+PotEng = -4045.4861 E_bond = 0.3145 E_angle = 4.2090
	+E_dihed = 0.2101 E_impro = 0.0000 E_vdwl = 745.4433
	+E_coul = 14728.4950 E_long = -19524.1579 Press = -512.2855
	+Volume = 10862.5251
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 1.08989 2.995e-06
	- 4 0.944903 0
	- 5 0.999898 8.45241e-06
	- 6 109.47 0.00068161
	----------------- Step 1155000 ----- CPU = 3251.1798 (sec) ----------------
	-TotEng = -3424.8665 KinEng = 654.7558 Temp = 302.2803
	-PotEng = -4079.6223 E_bond = 1.7940 E_angle = 3.9506
	-E_dihed = 0.3135 E_impro = 0.0000 E_vdwl = 796.6497
	-E_coul = 14602.3025 E_long = -19484.6326 Press = 616.0423
	-Volume = 10662.8876
	+ 2 1.09006 1.99516e-06
	+ 4 0.945054 0
	+ 5 1.00006 6.82667e-06
	+ 6 109.47 0.000631343
	+---------------- Step 1155000 ----- CPU = 3850.6738 (sec) ----------------
	+TotEng = -3362.0023 KinEng = 667.5919 Temp = 308.2063
	+PotEng = -4029.5942 E_bond = 0.8336 E_angle = 2.2560
	+E_dihed = 0.5763 E_impro = 0.0000 E_vdwl = 716.7467
	+E_coul = 14773.8438 E_long = -19523.8506 Press = -827.0709
	+Volume = 10886.4316
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 1.09003 8.57606e-07
	- 4 0.945023 1.44329e-15
	- 5 1.00003 6.71143e-06
	- 6 109.47 0.000469524
	----------------- Step 1160000 ----- CPU = 3265.7676 (sec) ----------------
	-TotEng = -3325.0801 KinEng = 677.0555 Temp = 312.5753
	-PotEng = -4002.1356 E_bond = 0.1179 E_angle = 5.7622
	-E_dihed = 1.3309 E_impro = 0.0000 E_vdwl = 752.6934
	-E_coul = 14724.4052 E_long = -19486.4452 Press = -3.9011
	-Volume = 10862.7704
	+ 2 1.08997 2.27911e-07
	+ 4 0.944977 0
	+ 5 0.999977 5.19428e-06
	+ 6 109.47 0.000375749
	+---------------- Step 1160000 ----- CPU = 3868.0002 (sec) ----------------
	+TotEng = -3394.9746 KinEng = 665.1052 Temp = 307.0583
	+PotEng = -4060.0797 E_bond = 0.7784 E_angle = 3.2608
	+E_dihed = 0.1957 E_impro = 0.0000 E_vdwl = 775.2830
	+E_coul = 14685.1739 E_long = -19524.7715 Press = -436.7963
	+Volume = 11127.0798
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 1.08998 6.13133e-06
	- 4 0.944983 0
	- 5 0.999981 1.21124e-05
	- 6 109.47 0.00120706
	----------------- Step 1165000 ----- CPU = 3280.1497 (sec) ----------------
	-TotEng = -3387.3103 KinEng = 622.8654 Temp = 287.5575
	-PotEng = -4010.1756 E_bond = 0.0300 E_angle = 3.3176
	-E_dihed = 0.0513 E_impro = 0.0000 E_vdwl = 713.4579
	-E_coul = 14755.2273 E_long = -19482.2598 Press = -808.1898
	-Volume = 10810.3026
	+ 2 1.09013 3.88519e-06
	+ 4 0.945114 0
	+ 5 1.00012 1.0571e-05
	+ 6 109.47 0.00103742
	+---------------- Step 1165000 ----- CPU = 3885.4376 (sec) ----------------
	+TotEng = -3353.9048 KinEng = 664.3244 Temp = 306.6978
	+PotEng = -4018.2292 E_bond = 0.1325 E_angle = 1.5694
	+E_dihed = 1.3635 E_impro = 0.0000 E_vdwl = 779.4191
	+E_coul = 14723.1888 E_long = -19523.9025 Press = 270.0670
	+Volume = 10945.6937
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 1.09017 1.08623e-06
	- 4 0.945152 0
	- 5 1.00016 5.88559e-06
	- 6 109.47 0.000544935
	----------------- Step 1170000 ----- CPU = 3294.1624 (sec) ----------------
	-TotEng = -3384.5991 KinEng = 631.0584 Temp = 291.3399
	-PotEng = -4015.6575 E_bond = 0.4636 E_angle = 3.3264
	-E_dihed = 0.8707 E_impro = 0.0000 E_vdwl = 768.0526
	-E_coul = 14693.6367 E_long = -19482.0075 Press = 427.8187
	-Volume = 10708.2128
	+ 2 1.09005 3.8644e-07
	+ 4 0.945042 0
	+ 5 1.00004 4.62041e-06
	+ 6 109.47 0.000431258
	+---------------- Step 1170000 ----- CPU = 3902.8129 (sec) ----------------
	+TotEng = -3351.1922 KinEng = 647.7170 Temp = 299.0307
	+PotEng = -3998.9092 E_bond = 1.2157 E_angle = 2.8447
	+E_dihed = 0.4480 E_impro = 0.0000 E_vdwl = 793.8338
	+E_coul = 14726.1766 E_long = -19523.4280 Press = 1202.8579
	+Volume = 10832.0432
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 1.08986 2.0108e-06
	- 4 0.944881 0
	- 5 0.999875 6.52128e-06
	- 6 109.47 0.000678354
	----------------- Step 1175000 ----- CPU = 3309.0942 (sec) ----------------
	-TotEng = -3349.7550 KinEng = 664.5013 Temp = 306.7795
	-PotEng = -4014.2563 E_bond = 0.7362 E_angle = 3.7815
	-E_dihed = 0.4749 E_impro = 0.0000 E_vdwl = 806.3387
	-E_coul = 14657.3737 E_long = -19482.9613 Press = 817.2756
	-Volume = 11030.9180
	+ 2 1.08993 6.85517e-08
	+ 4 0.944937 0
	+ 5 0.999935 4.32741e-06
	+ 6 109.47 0.000393249
	+---------------- Step 1175000 ----- CPU = 3919.7021 (sec) ----------------
	+TotEng = -3338.5948 KinEng = 644.4915 Temp = 297.5415
	+PotEng = -3983.0862 E_bond = 0.1460 E_angle = 3.4820
	+E_dihed = 2.2367 E_impro = 0.0000 E_vdwl = 769.8728
	+E_coul = 14765.5052 E_long = -19524.3289 Press = 189.9822
	+Volume = 11129.9930
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 1.09004 1.63159e-06
	- 4 0.945032 0
	- 5 1.00003 1.30342e-05
	- 6 109.47 0.00105798
	----------------- Step 1180000 ----- CPU = 3323.8559 (sec) ----------------
	-TotEng = -3415.7654 KinEng = 621.2566 Temp = 286.8147
	-PotEng = -4037.0220 E_bond = 0.2918 E_angle = 4.7216
	-E_dihed = 0.1656 E_impro = 0.0000 E_vdwl = 728.8917
	-E_coul = 14714.6319 E_long = -19485.7245 Press = -1040.4877
	-Volume = 10990.4991
	+ 2 1.09007 3.85074e-06
	+ 4 0.945058 0
	+ 5 1.00006 8.18303e-06
	+ 6 109.47 0.000905731
	+---------------- Step 1180000 ----- CPU = 3936.6338 (sec) ----------------
	+TotEng = -3440.3838 KinEng = 617.0614 Temp = 284.8779
	+PotEng = -4057.4451 E_bond = 0.0156 E_angle = 2.6014
	+E_dihed = 1.1745 E_impro = 0.0000 E_vdwl = 768.5778
	+E_coul = 14694.5487 E_long = -19524.3629 Press = -508.2528
	+Volume = 11152.3109
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 1.08989 5.63104e-07
	- 4 0.944903 0
	- 5 0.999898 4.61063e-06
	- 6 109.47 0.000505631
	----------------- Step 1185000 ----- CPU = 3338.1033 (sec) ----------------
	-TotEng = -3372.7544 KinEng = 618.1922 Temp = 285.4000
	-PotEng = -3990.9466 E_bond = 0.0693 E_angle = 4.3494
	-E_dihed = 0.0397 E_impro = 0.0000 E_vdwl = 771.0354
	-E_coul = 14717.8529 E_long = -19484.2934 Press = 134.2423
	-Volume = 11121.4107
	+ 2 1.08975 3.05759e-07
	+ 4 0.944783 0
	+ 5 0.999771 5.22351e-06
	+ 6 109.47 0.000449342
	+---------------- Step 1185000 ----- CPU = 3953.3810 (sec) ----------------
	+TotEng = -3434.4232 KinEng = 643.0579 Temp = 296.8797
	+PotEng = -4077.4811 E_bond = 0.5322 E_angle = 3.0963
	+E_dihed = 0.7799 E_impro = 0.0000 E_vdwl = 806.4463
	+E_coul = 14635.9017 E_long = -19524.2375 Press = 523.7623
	+Volume = 10842.4295
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 1.08994 1.86415e-06
	- 4 0.944953 0
	- 5 0.999951 6.43181e-06
	- 6 109.47 0.000675661
	----------------- Step 1190000 ----- CPU = 3352.7658 (sec) ----------------
	-TotEng = -3384.0263 KinEng = 641.5852 Temp = 296.1998
	-PotEng = -4025.6115 E_bond = 0.1266 E_angle = 4.2044
	-E_dihed = 1.6626 E_impro = 0.0000 E_vdwl = 727.1238
	-E_coul = 14724.7295 E_long = -19483.4584 Press = -954.0494
	-Volume = 11140.0134
	+ 2 1.08996 1.35018e-07
	+ 4 0.944969 0
	+ 5 0.999968 3.88259e-06
	+ 6 109.47 0.00035344
	+---------------- Step 1190000 ----- CPU = 3969.9602 (sec) ----------------
	+TotEng = -3352.7426 KinEng = 640.3305 Temp = 295.6206
	+PotEng = -3993.0731 E_bond = 1.3545 E_angle = 3.0150
	+E_dihed = 0.2696 E_impro = 0.0000 E_vdwl = 755.1235
	+E_coul = 14768.3223 E_long = -19521.1581 Press = -32.5688
	+Volume = 10830.6377
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 1.08997 4.12386e-07
	- 4 0.944975 0
	- 5 0.999974 4.33076e-06
	- 6 109.47 0.000372132
	----------------- Step 1195000 ----- CPU = 3367.1965 (sec) ----------------
	-TotEng = -3416.8741 KinEng = 633.5142 Temp = 292.4737
	-PotEng = -4050.3883 E_bond = 0.2834 E_angle = 5.5735
	-E_dihed = 0.5453 E_impro = 0.0000 E_vdwl = 737.8632
	-E_coul = 14689.8411 E_long = -19484.4948 Press = -809.3936
	-Volume = 11086.9711
	+ 2 1.09006 1.2336e-06
	+ 4 0.945054 0
	+ 5 1.00006 5.83057e-06
	+ 6 109.47 0.000598144
	+---------------- Step 1195000 ----- CPU = 3987.1232 (sec) ----------------
	+TotEng = -3374.4941 KinEng = 645.5365 Temp = 298.0240
	+PotEng = -4020.0306 E_bond = 0.1162 E_angle = 3.1464
	+E_dihed = 1.9957 E_impro = 0.0000 E_vdwl = 859.3429
	+E_coul = 14637.4732 E_long = -19522.1050 Press = 1840.6059
	+Volume = 10955.5015
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 1.08994 2.28772e-06
	- 4 0.944948 0
	- 5 0.999946 6.10526e-06
	- 6 109.47 0.000547673
	----------------- Step 1200000 ----- CPU = 3381.1795 (sec) ----------------
	-TotEng = -3459.0139 KinEng = 602.9378 Temp = 278.3575
	-PotEng = -4061.9517 E_bond = 0.9485 E_angle = 6.8763
	-E_dihed = 0.5146 E_impro = 0.0000 E_vdwl = 820.9619
	-E_coul = 14593.8003 E_long = -19485.0534 Press = 864.5847
	-Volume = 10900.0825
	+ 2 1.09005 1.55661e-06
	+ 4 0.945047 0
	+ 5 1.00005 7.80357e-06
	+ 6 109.47 0.000830719
	+---------------- Step 1200000 ----- CPU = 4004.2648 (sec) ----------------
	+TotEng = -3432.7880 KinEng = 615.7996 Temp = 284.2954
	+PotEng = -4048.5877 E_bond = 0.0331 E_angle = 4.1294
	+E_dihed = 1.3062 E_impro = 0.0000 E_vdwl = 795.6827
	+E_coul = 14675.0404 E_long = -19524.7794 Press = 246.8172
	+Volume = 11011.1431
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 1.08999 2.33321e-06
	- 4 0.944991 0
	- 5 0.999991 9.38567e-06
	- 6 109.47 0.000809347
	----------------- Step 1205000 ----- CPU = 3395.7576 (sec) ----------------
	-TotEng = -3400.0194 KinEng = 665.5539 Temp = 307.2654
	-PotEng = -4065.5734 E_bond = 0.7435 E_angle = 4.6429
	-E_dihed = 0.3847 E_impro = 0.0000 E_vdwl = 810.8070
	-E_coul = 14601.7037 E_long = -19483.8552 Press = 294.2747
	-Volume = 11020.2044
	+ 2 1.08991 1.90617e-06
	+ 4 0.944921 0
	+ 5 0.999916 7.52115e-06
	+ 6 109.47 0.00054864
	+---------------- Step 1205000 ----- CPU = 4021.1778 (sec) ----------------
	+TotEng = -3428.4699 KinEng = 638.2607 Temp = 294.6650
	+PotEng = -4066.7306 E_bond = 0.0328 E_angle = 3.5389
	+E_dihed = 0.3174 E_impro = 0.0000 E_vdwl = 815.5641
	+E_coul = 14639.0603 E_long = -19525.2441 Press = 725.0779
	+Volume = 10821.1486
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 1.08984 2.49112e-07
	- 4 0.944864 0
	- 5 0.999857 4.03051e-06
	- 6 109.47 0.000368455
	----------------- Step 1210000 ----- CPU = 3409.6751 (sec) ----------------
	-TotEng = -3369.1878 KinEng = 658.3998 Temp = 303.9626
	-PotEng = -4027.5875 E_bond = 0.5997 E_angle = 4.1108
	-E_dihed = 0.8566 E_impro = 0.0000 E_vdwl = 746.6511
	-E_coul = 14705.1574 E_long = -19484.9631 Press = 3.0364
	-Volume = 10759.8772
	+ 2 1.08992 3.90509e-06
	+ 4 0.944933 0
	+ 5 0.999931 1.41585e-05
	+ 6 109.47 0.00114954
	+---------------- Step 1210000 ----- CPU = 4038.3378 (sec) ----------------
	+TotEng = -3366.9977 KinEng = 680.7991 Temp = 314.3037
	+PotEng = -4047.7968 E_bond = 3.1787 E_angle = 2.8881
	+E_dihed = 0.6284 E_impro = 0.0000 E_vdwl = 804.0782
	+E_coul = 14669.4564 E_long = -19528.0267 Press = 664.5450
	+Volume = 10872.0865
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 1.09007 6.52817e-06
	- 4 0.945063 0
	- 5 1.00007 1.44846e-05
	- 6 109.47 0.0012072
	----------------- Step 1215000 ----- CPU = 3423.6813 (sec) ----------------
	-TotEng = -3367.1459 KinEng = 651.4398 Temp = 300.7494
	-PotEng = -4018.5857 E_bond = 0.5721 E_angle = 2.4218
	-E_dihed = 0.0764 E_impro = 0.0000 E_vdwl = 787.4722
	-E_coul = 14674.3729 E_long = -19483.5010 Press = 507.3826
	-Volume = 10947.8309
	+ 2 1.0901 9.34809e-07
	+ 4 0.945083 0
	+ 5 1.00009 8.55721e-06
	+ 6 109.47 0.000978487
	+---------------- Step 1215000 ----- CPU = 4055.4015 (sec) ----------------
	+TotEng = -3413.1750 KinEng = 631.8620 Temp = 291.7109
	+PotEng = -4045.0370 E_bond = 0.1899 E_angle = 3.9574
	+E_dihed = 0.5934 E_impro = 0.0000 E_vdwl = 743.9580
	+E_coul = 14732.6945 E_long = -19526.4303 Press = -1056.0550
	+Volume = 11187.1426
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 1.08998 1.49776e-06
	- 4 0.94498 0
	- 5 0.999979 5.49943e-06
	- 6 109.47 0.000760259
	----------------- Step 1220000 ----- CPU = 3438.3857 (sec) ----------------
	-TotEng = -3418.3026 KinEng = 624.2599 Temp = 288.2013
	-PotEng = -4042.5625 E_bond = 1.4774 E_angle = 3.0221
	-E_dihed = 1.1447 E_impro = 0.0000 E_vdwl = 753.9775
	-E_coul = 14682.6300 E_long = -19484.8142 Press = -497.9788
	-Volume = 10888.7539
	+ 2 1.08998 2.22955e-07
	+ 4 0.944983 0
	+ 5 0.999983 4.06522e-06
	+ 6 109.47 0.000394718
	+---------------- Step 1220000 ----- CPU = 4072.2433 (sec) ----------------
	+TotEng = -3363.4336 KinEng = 636.7840 Temp = 293.9832
	+PotEng = -4000.2176 E_bond = 0.5144 E_angle = 2.2920
	+E_dihed = 1.4148 E_impro = 0.0000 E_vdwl = 772.9700
	+E_coul = 14744.3724 E_long = -19521.7812 Press = -3.0309
	+Volume = 11146.2365
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 1.08999 1.1857e-06
	- 4 0.944988 0
	- 5 0.999988 6.22843e-06
	- 6 109.47 0.00051078
	----------------- Step 1225000 ----- CPU = 3453.3268 (sec) ----------------
	-TotEng = -3359.1407 KinEng = 669.3212 Temp = 309.0047
	-PotEng = -4028.4619 E_bond = 0.0007 E_angle = 3.6964
	-E_dihed = 1.0300 E_impro = 0.0000 E_vdwl = 725.3833
	-E_coul = 14727.2309 E_long = -19485.8031 Press = -920.5369
	-Volume = 11008.5673
	+ 2 1.08992 2.28149e-06
	+ 4 0.944936 0
	+ 5 0.999931 8.10461e-06
	+ 6 109.47 0.000861011
	+---------------- Step 1225000 ----- CPU = 4089.0746 (sec) ----------------
	+TotEng = -3310.2750 KinEng = 632.8706 Temp = 292.1766
	+PotEng = -3943.1456 E_bond = 0.5021 E_angle = 4.2250
	+E_dihed = 0.4347 E_impro = 0.0000 E_vdwl = 709.6361
	+E_coul = 14863.5973 E_long = -19521.5408 Press = -832.7902
	+Volume = 11310.5194
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 1.08988 1.33088e-06
	- 4 0.9449 0
	- 5 0.999895 4.29445e-06
	- 6 109.47 0.000432783
	----------------- Step 1230000 ----- CPU = 3467.6623 (sec) ----------------
	-TotEng = -3356.3148 KinEng = 658.7539 Temp = 304.1261
	-PotEng = -4015.0687 E_bond = 0.6759 E_angle = 3.4162
	-E_dihed = 0.4751 E_impro = 0.0000 E_vdwl = 811.6865
	-E_coul = 14654.7907 E_long = -19486.1131 Press = 1133.5164
	-Volume = 10817.3460
	+ 2 1.09012 9.77114e-07
	+ 4 0.945101 0
	+ 5 1.00011 5.4716e-06
	+ 6 109.47 0.000506292
	+---------------- Step 1230000 ----- CPU = 4105.6861 (sec) ----------------
	+TotEng = -3448.3081 KinEng = 614.3877 Temp = 283.6436
	+PotEng = -4062.6958 E_bond = 0.0962 E_angle = 2.9398
	+E_dihed = 0.6297 E_impro = 0.0000 E_vdwl = 753.2477
	+E_coul = 14704.5917 E_long = -19524.2008 Press = -540.8856
	+Volume = 10904.4334
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 1.09008 1.73146e-06
	- 4 0.945069 0
	- 5 1.00007 6.4444e-06
	- 6 109.47 0.000521998
	----------------- Step 1235000 ----- CPU = 3481.5231 (sec) ----------------
	-TotEng = -3360.5915 KinEng = 681.7122 Temp = 314.7252
	-PotEng = -4042.3037 E_bond = 0.5972 E_angle = 2.5429
	-E_dihed = 0.3537 E_impro = 0.0000 E_vdwl = 763.6519
	-E_coul = 14674.5248 E_long = -19483.9743 Press = 17.5160
	-Volume = 10772.4900
	+ 2 1.08987 4.4363e-08
	+ 4 0.944889 1.33227e-15
	+ 5 0.999883 3.51542e-06
	+ 6 109.47 0.00034192
	+---------------- Step 1235000 ----- CPU = 4122.5502 (sec) ----------------
	+TotEng = -3355.4063 KinEng = 626.7252 Temp = 289.3394
	+PotEng = -3982.1316 E_bond = 0.8245 E_angle = 4.2592
	+E_dihed = 0.4020 E_impro = 0.0000 E_vdwl = 723.4166
	+E_coul = 14812.9143 E_long = -19523.9483 Press = -787.8209
	+Volume = 11056.4205
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 1.08995 2.28037e-07
	- 4 0.944958 0
	- 5 0.999956 4.03188e-06
	- 6 109.47 0.000381019
	----------------- Step 1240000 ----- CPU = 3495.9640 (sec) ----------------
	-TotEng = -3410.0997 KinEng = 651.7079 Temp = 300.8731
	-PotEng = -4061.8076 E_bond = 0.2390 E_angle = 3.8541
	-E_dihed = 0.1435 E_impro = 0.0000 E_vdwl = 776.6310
	-E_coul = 14641.0013 E_long = -19483.6765 Press = -109.2325
	-Volume = 11076.7335
	+ 2 1.09004 1.62134e-06
	+ 4 0.945038 0
	+ 5 1.00004 7.50698e-06
	+ 6 109.47 0.00065819
	+---------------- Step 1240000 ----- CPU = 4139.2230 (sec) ----------------
	+TotEng = -3404.5529 KinEng = 643.9167 Temp = 297.2762
	+PotEng = -4048.4696 E_bond = 0.8233 E_angle = 1.5767
	+E_dihed = 1.4224 E_impro = 0.0000 E_vdwl = 778.4402
	+E_coul = 14692.2048 E_long = -19522.9370 Press = -368.7618
	+Volume = 11076.6397
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 1.08996 1.86469e-06
	- 4 0.944966 0
	- 5 0.999963 1.14154e-05
	- 6 109.47 0.0012533
	----------------- Step 1245000 ----- CPU = 3509.9126 (sec) ----------------
	-TotEng = -3440.9544 KinEng = 645.2929 Temp = 297.9116
	-PotEng = -4086.2473 E_bond = 0.4297 E_angle = 2.1914
	-E_dihed = 0.8746 E_impro = 0.0000 E_vdwl = 792.8913
	-E_coul = 14600.5316 E_long = -19483.1659 Press = 179.5310
	-Volume = 10839.4732
	+ 2 1.0901 1.18988e-06
	+ 4 0.945088 0
	+ 5 1.00009 7.06542e-06
	+ 6 109.47 0.000578272
	+---------------- Step 1245000 ----- CPU = 4156.9302 (sec) ----------------
	+TotEng = -3358.4374 KinEng = 668.4023 Temp = 308.5804
	+PotEng = -4026.8397 E_bond = 0.0349 E_angle = 2.6226
	+E_dihed = 2.0269 E_impro = 0.0000 E_vdwl = 779.7504
	+E_coul = 14711.6407 E_long = -19522.9153 Press = 269.0784
	+Volume = 11029.1468
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 1.09019 2.26533e-06
	- 4 0.945165 0
	- 5 1.00018 7.16668e-06
	- 6 109.47 0.000606744
	----------------- Step 1250000 ----- CPU = 3523.5819 (sec) ----------------
	-TotEng = -3342.6522 KinEng = 654.3955 Temp = 302.1140
	-PotEng = -3997.0478 E_bond = 2.3678 E_angle = 1.8833
	-E_dihed = 1.1971 E_impro = 0.0000 E_vdwl = 750.8167
	-E_coul = 14730.5109 E_long = -19483.8235 Press = -257.9407
	-Volume = 11012.3435
	+ 2 1.09001 4.08812e-07
	+ 4 0.945013 0
	+ 5 1.00001 4.83964e-06
	+ 6 109.47 0.000627478
	+---------------- Step 1250000 ----- CPU = 4173.8584 (sec) ----------------
	+TotEng = -3396.9100 KinEng = 616.4603 Temp = 284.6005
	+PotEng = -4013.3703 E_bond = 0.0871 E_angle = 3.2873
	+E_dihed = 0.4459 E_impro = 0.0000 E_vdwl = 738.0644
	+E_coul = 14769.3917 E_long = -19524.6467 Press = -462.7226
	+Volume = 10954.1448
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 1.09002 1.76194e-06
	- 4 0.945017 0
	- 5 1.00002 7.23204e-06
	- 6 109.47 0.000846045
	----------------- Step 1255000 ----- CPU = 3536.3698 (sec) ----------------
	-TotEng = -3297.1132 KinEng = 705.2298 Temp = 325.5825
	-PotEng = -4002.3429 E_bond = 3.4332 E_angle = 4.3449
	-E_dihed = 1.5606 E_impro = 0.0000 E_vdwl = 714.2620
	-E_coul = 14760.1260 E_long = -19486.0697 Press = -348.2185
	-Volume = 10777.5722
	+ 2 1.08996 3.18455e-06
	+ 4 0.944961 0
	+ 5 0.99996 7.76084e-06
	+ 6 109.47 0.000573823
	+---------------- Step 1255000 ----- CPU = 4189.6736 (sec) ----------------
	+TotEng = -3300.0040 KinEng = 681.8152 Temp = 314.7728
	+PotEng = -3981.8192 E_bond = 0.1994 E_angle = 0.8537
	+E_dihed = 0.3805 E_impro = 0.0000 E_vdwl = 735.6348
	+E_coul = 14804.1021 E_long = -19522.9898 Press = 83.8927
	+Volume = 10846.0186
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 1.09002 2.73831e-06
	- 4 0.945014 0
	- 5 1.00002 8.86199e-06
	- 6 109.47 0.000804115
	----------------- Step 1260000 ----- CPU = 3549.4029 (sec) ----------------
	-TotEng = -3330.2517 KinEng = 655.7992 Temp = 302.7620
	-PotEng = -3986.0509 E_bond = 0.1917 E_angle = 4.7298
	-E_dihed = 0.9435 E_impro = 0.0000 E_vdwl = 714.2767
	-E_coul = 14780.2424 E_long = -19486.4349 Press = -737.1539
	-Volume = 11098.4519
	+ 2 1.0901 1.7297e-07
	+ 4 0.945084 0
	+ 5 1.00009 4.39922e-06
	+ 6 109.47 0.000440403
	+---------------- Step 1260000 ----- CPU = 4205.1004 (sec) ----------------
	+TotEng = -3366.5969 KinEng = 670.7657 Temp = 309.6716
	+PotEng = -4037.3626 E_bond = 0.0650 E_angle = 2.5157
	+E_dihed = 0.3666 E_impro = 0.0000 E_vdwl = 770.0267
	+E_coul = 14713.4353 E_long = -19523.7719 Press = 17.2912
	+Volume = 11025.0905
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 1.08992 3.95273e-07
	- 4 0.944928 0
	- 5 0.999925 6.50921e-06
	- 6 109.47 0.000457081
	----------------- Step 1265000 ----- CPU = 3562.8292 (sec) ----------------
	-TotEng = -3323.7434 KinEng = 662.3372 Temp = 305.7804
	-PotEng = -3986.0806 E_bond = 0.7911 E_angle = 2.6107
	-E_dihed = 0.8137 E_impro = 0.0000 E_vdwl = 766.8029
	-E_coul = 14726.7452 E_long = -19483.8443 Press = 617.0778
	-Volume = 10816.5063
	+ 2 1.08988 4.30788e-07
	+ 4 0.944894 0
	+ 5 0.999889 4.31999e-06
	+ 6 109.47 0.000522542
	+---------------- Step 1265000 ----- CPU = 4220.8694 (sec) ----------------
	+TotEng = -3358.7946 KinEng = 646.7310 Temp = 298.5755
	+PotEng = -4005.5255 E_bond = 0.5896 E_angle = 3.9604
	+E_dihed = 0.3155 E_impro = 0.0000 E_vdwl = 766.8548
	+E_coul = 14748.3282 E_long = -19525.5741 Press = 31.0163
	+Volume = 11191.9174
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 1.08998 4.38493e-07
	- 4 0.944986 0
	- 5 0.999986 5.18717e-06
	- 6 109.47 0.000557517
	----------------- Step 1270000 ----- CPU = 3575.5883 (sec) ----------------
	-TotEng = -3384.4993 KinEng = 661.6533 Temp = 305.4646
	-PotEng = -4046.1526 E_bond = 0.8020 E_angle = 2.3744
	-E_dihed = 0.8612 E_impro = 0.0000 E_vdwl = 736.0219
	-E_coul = 14698.1701 E_long = -19484.3823 Press = -756.2956
	-Volume = 11133.3266
	+ 2 1.09008 1.05021e-06
	+ 4 0.945072 0
	+ 5 1.00008 4.92497e-06
	+ 6 109.47 0.000512309
	+---------------- Step 1270000 ----- CPU = 4236.8395 (sec) ----------------
	+TotEng = -3404.8662 KinEng = 603.2607 Temp = 278.5066
	+PotEng = -4008.1269 E_bond = 1.3177 E_angle = 3.2413
	+E_dihed = 0.1091 E_impro = 0.0000 E_vdwl = 713.3396
	+E_coul = 14798.3596 E_long = -19524.4943 Press = -762.6219
	+Volume = 10817.6026
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 1.09012 2.28063e-06
	- 4 0.945102 0
	- 5 1.00011 5.75214e-06
	- 6 109.47 0.000595938
	----------------- Step 1275000 ----- CPU = 3588.7616 (sec) ----------------
	-TotEng = -3353.8528 KinEng = 644.8166 Temp = 297.6917
	-PotEng = -3998.6694 E_bond = 0.3992 E_angle = 4.2006
	-E_dihed = 0.2718 E_impro = 0.0000 E_vdwl = 760.1387
	-E_coul = 14719.2143 E_long = -19482.8939 Press = -709.9298
	-Volume = 11357.5405
	+ 2 1.0901 4.18774e-07
	+ 4 0.945088 0
	+ 5 1.00009 4.20178e-06
	+ 6 109.47 0.000405846
	+---------------- Step 1275000 ----- CPU = 4252.0985 (sec) ----------------
	+TotEng = -3349.5121 KinEng = 671.5350 Temp = 310.0267
	+PotEng = -4021.0471 E_bond = 0.0409 E_angle = 2.7198
	+E_dihed = 1.0659 E_impro = 0.0000 E_vdwl = 722.2452
	+E_coul = 14777.3812 E_long = -19524.5001 Press = -782.5402
	+Volume = 10970.1084
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 1.08992 1.33871e-06
	- 4 0.944932 0
	- 5 0.999929 4.08399e-06
	- 6 109.47 0.000407493
	----------------- Step 1280000 ----- CPU = 3603.0304 (sec) ----------------
	-TotEng = -3363.5787 KinEng = 687.5505 Temp = 317.4206
	-PotEng = -4051.1292 E_bond = 0.6122 E_angle = 2.4063
	-E_dihed = 0.1494 E_impro = 0.0000 E_vdwl = 803.1325
	-E_coul = 14627.8670 E_long = -19485.2967 Press = 58.2170
	-Volume = 11227.1748
	+ 2 1.09002 1.92913e-07
	+ 4 0.945013 0
	+ 5 1.00001 6.00802e-06
	+ 6 109.47 0.000487247
	+---------------- Step 1280000 ----- CPU = 4269.3413 (sec) ----------------
	+TotEng = -3370.9088 KinEng = 636.7982 Temp = 293.9898
	+PotEng = -4007.7070 E_bond = 0.2342 E_angle = 1.8030
	+E_dihed = 1.3353 E_impro = 0.0000 E_vdwl = 769.9800
	+E_coul = 14742.1660 E_long = -19523.2256 Press = 39.5798
	+Volume = 11071.8725
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 1.08995 1.74021e-06
	- 4 0.944955 0
	- 5 0.999951 6.23507e-06
	- 6 109.47 0.00066771
	----------------- Step 1285000 ----- CPU = 3617.4898 (sec) ----------------
	-TotEng = -3402.3079 KinEng = 640.7534 Temp = 295.8158
	-PotEng = -4043.0613 E_bond = 0.4023 E_angle = 3.3215
	-E_dihed = 0.7482 E_impro = 0.0000 E_vdwl = 826.0677
	-E_coul = 14609.4043 E_long = -19483.0053 Press = 823.5165
	-Volume = 11058.8478
	+ 2 1.08999 8.68274e-07
	+ 4 0.94499 0
	+ 5 0.99999 6.60066e-06
	+ 6 109.47 0.000492576
	+---------------- Step 1285000 ----- CPU = 4286.3242 (sec) ----------------
	+TotEng = -3372.3959 KinEng = 601.3654 Temp = 277.6316
	+PotEng = -3973.7613 E_bond = 0.4417 E_angle = 3.0061
	+E_dihed = 1.3510 E_impro = 0.0000 E_vdwl = 747.5010
	+E_coul = 14800.6466 E_long = -19526.7078 Press = 37.8027
	+Volume = 10898.9260
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 1.09007 8.73431e-07
	- 4 0.94506 0
	- 5 1.00006 4.26259e-06
	- 6 109.47 0.000366682
	----------------- Step 1290000 ----- CPU = 3632.0859 (sec) ----------------
	-TotEng = -3327.7787 KinEng = 691.9581 Temp = 319.4554
	-PotEng = -4019.7368 E_bond = 0.8238 E_angle = 4.5762
	-E_dihed = 0.9910 E_impro = 0.0000 E_vdwl = 775.5572
	-E_coul = 14684.5132 E_long = -19486.1982 Press = 249.9295
	-Volume = 10993.0534
	+ 2 1.09008 1.29895e-06
	+ 4 0.945066 0
	+ 5 1.00007 9.17541e-06
	+ 6 109.47 0.000679462
	+---------------- Step 1290000 ----- CPU = 4303.1605 (sec) ----------------
	+TotEng = -3401.3438 KinEng = 652.9587 Temp = 301.4506
	+PotEng = -4054.3025 E_bond = 0.2086 E_angle = 1.0594
	+E_dihed = 1.4038 E_impro = 0.0000 E_vdwl = 839.6515
	+E_coul = 14624.9719 E_long = -19521.5977 Press = 1193.6775
	+Volume = 11030.3710
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 1.09008 1.13278e-06
	- 4 0.945068 0
	- 5 1.00007 3.4882e-06
	- 6 109.47 0.000363317
	----------------- Step 1295000 ----- CPU = 3646.4789 (sec) ----------------
	-TotEng = -3406.0175 KinEng = 625.6104 Temp = 288.8247
	-PotEng = -4031.6279 E_bond = 1.1254 E_angle = 3.1730
	-E_dihed = 1.8031 E_impro = 0.0000 E_vdwl = 761.0633
	-E_coul = 14687.3626 E_long = -19486.1555 Press = -233.0086
	-Volume = 10976.7189
	+ 2 1.0899 2.19594e-06
	+ 4 0.944914 0
	+ 5 0.999909 6.34776e-06
	+ 6 109.47 0.00057944
	+---------------- Step 1295000 ----- CPU = 4320.2636 (sec) ----------------
	+TotEng = -3409.5114 KinEng = 631.5804 Temp = 291.5809
	+PotEng = -4041.0918 E_bond = 0.0983 E_angle = 2.4228
	+E_dihed = 0.6114 E_impro = 0.0000 E_vdwl = 821.8726
	+E_coul = 14657.7191 E_long = -19523.8161 Press = 677.7524
	+Volume = 11161.5110
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 1.08986 1.71287e-06
	- 4 0.94488 0
	- 5 0.999874 7.07523e-06
	- 6 109.47 0.000610976
	----------------- Step 1300000 ----- CPU = 3660.5093 (sec) ----------------
	-TotEng = -3341.7234 KinEng = 660.3693 Temp = 304.8719
	-PotEng = -4002.0928 E_bond = 0.6430 E_angle = 3.0133
	-E_dihed = 0.1064 E_impro = 0.0000 E_vdwl = 765.0376
	-E_coul = 14715.5356 E_long = -19486.4286 Press = 515.8227
	-Volume = 10787.0399
	+ 2 1.08987 2.92274e-08
	+ 4 0.944886 0
	+ 5 0.999881 3.59305e-06
	+ 6 109.47 0.000388752
	+---------------- Step 1300000 ----- CPU = 4337.3004 (sec) ----------------
	+TotEng = -3388.2119 KinEng = 663.7957 Temp = 306.4537
	+PotEng = -4052.0077 E_bond = 0.7724 E_angle = 1.8747
	+E_dihed = 0.1514 E_impro = 0.0000 E_vdwl = 702.5228
	+E_coul = 14768.8225 E_long = -19526.1515 Press = -1495.3392
	+Volume = 11105.7317
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 1.08993 1.7646e-07
	- 4 0.944942 0
	- 5 0.999939 3.9577e-06
	- 6 109.47 0.000388271
	----------------- Step 1305000 ----- CPU = 3674.8269 (sec) ----------------
	-TotEng = -3358.3054 KinEng = 638.3261 Temp = 294.6952
	-PotEng = -3996.6315 E_bond = 0.7841 E_angle = 5.2268
	-E_dihed = 2.8158 E_impro = 0.0000 E_vdwl = 766.0040
	-E_coul = 14712.5172 E_long = -19483.9794 Press = 428.1862
	-Volume = 10925.8622
	+ 2 1.09004 1.44458e-06
	+ 4 0.945035 0
	+ 5 1.00004 9.11316e-06
	+ 6 109.47 0.000956039
	+---------------- Step 1305000 ----- CPU = 4354.3805 (sec) ----------------
	+TotEng = -3374.2736 KinEng = 677.4380 Temp = 312.7519
	+PotEng = -4051.7115 E_bond = 0.0053 E_angle = 3.1638
	+E_dihed = 0.0552 E_impro = 0.0000 E_vdwl = 825.0973
	+E_coul = 14646.0044 E_long = -19526.0375 Press = 1263.3179
	+Volume = 10840.2249
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 1.08999 1.90371e-06
	- 4 0.944995 1.66533e-15
	- 5 0.999996 6.00278e-06
	- 6 109.47 0.000554039
	----------------- Step 1310000 ----- CPU = 3689.1535 (sec) ----------------
	-TotEng = -3353.9001 KinEng = 654.0759 Temp = 301.9664
	-PotEng = -4007.9760 E_bond = 2.0117 E_angle = 2.6402
	-E_dihed = 0.6346 E_impro = 0.0000 E_vdwl = 750.5438
	-E_coul = 14721.2430 E_long = -19485.0492 Press = 150.4498
	-Volume = 10833.3547
	+ 2 1.09 7.58293e-07
	+ 4 0.945002 0
	+ 5 1 6.791e-06
	+ 6 109.47 0.000593519
	+---------------- Step 1310000 ----- CPU = 4370.9939 (sec) ----------------
	+TotEng = -3358.5108 KinEng = 645.3641 Temp = 297.9444
	+PotEng = -4003.8749 E_bond = 0.2219 E_angle = 3.2818
	+E_dihed = 0.5688 E_impro = 0.0000 E_vdwl = 797.3032
	+E_coul = 14718.4346 E_long = -19523.6851 Press = 1142.1313
	+Volume = 10805.3630
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 1.09009 6.41769e-06
	- 4 0.945073 0
	- 5 1.00008 1.93633e-05
	- 6 109.47 0.00106993
	----------------- Step 1315000 ----- CPU = 3703.5723 (sec) ----------------
	-TotEng = -3374.0383 KinEng = 660.8522 Temp = 305.0948
	-PotEng = -4034.8905 E_bond = 0.1881 E_angle = 4.4585
	-E_dihed = 1.0875 E_impro = 0.0000 E_vdwl = 750.3689
	-E_coul = 14692.7112 E_long = -19483.7048 Press = -674.1356
	-Volume = 11062.9524
	+ 2 1.09016 8.899e-08
	+ 4 0.945135 0
	+ 5 1.00014 4.84576e-06
	+ 6 109.47 0.000392312
	+---------------- Step 1315000 ----- CPU = 4387.9602 (sec) ----------------
	+TotEng = -3389.0775 KinEng = 655.0895 Temp = 302.4343
	+PotEng = -4044.1670 E_bond = 0.0556 E_angle = 3.2950
	+E_dihed = 1.3327 E_impro = 0.0000 E_vdwl = 785.9210
	+E_coul = 14689.7059 E_long = -19524.4772 Press = 202.7210
	+Volume = 10894.5020
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 1.08987 1.499e-06
	- 4 0.944886 0
	- 5 0.99988 5.50726e-06
	- 6 109.47 0.000494874
	----------------- Step 1320000 ----- CPU = 3718.4361 (sec) ----------------
	-TotEng = -3427.6130 KinEng = 672.2488 Temp = 310.3563
	-PotEng = -4099.8618 E_bond = 0.6985 E_angle = 4.9740
	-E_dihed = 2.3426 E_impro = 0.0000 E_vdwl = 814.4547
	-E_coul = 14563.5085 E_long = -19485.8401 Press = 1026.3708
	-Volume = 10706.2739
	+ 2 1.09 1.97156e-07
	+ 4 0.945004 0
	+ 5 1.00001 4.33459e-06
	+ 6 109.47 0.00035969
	+---------------- Step 1320000 ----- CPU = 4405.1330 (sec) ----------------
	+TotEng = -3396.5958 KinEng = 628.2032 Temp = 290.0218
	+PotEng = -4024.7991 E_bond = 0.0122 E_angle = 1.2455
	+E_dihed = 0.1500 E_impro = 0.0000 E_vdwl = 774.2510
	+E_coul = 14723.3027 E_long = -19523.7605 Press = -62.1255
	+Volume = 10956.6996
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 1.08994 6.1306e-07
	- 4 0.944951 0
	- 5 0.999949 6.53053e-06
	- 6 109.47 0.000482855
	----------------- Step 1325000 ----- CPU = 3734.1507 (sec) ----------------
	-TotEng = -3403.6990 KinEng = 657.6373 Temp = 303.6106
	-PotEng = -4061.3363 E_bond = 0.9432 E_angle = 4.6475
	-E_dihed = 1.6738 E_impro = 0.0000 E_vdwl = 802.3902
	-E_coul = 14612.6256 E_long = -19483.6166 Press = 301.9424
	-Volume = 10954.4678
	+ 2 1.08992 3.81649e-07
	+ 4 0.944934 0
	+ 5 0.999931 3.95944e-06
	+ 6 109.47 0.000436194
	+---------------- Step 1325000 ----- CPU = 4422.1562 (sec) ----------------
	+TotEng = -3409.8751 KinEng = 643.9679 Temp = 297.2998
	+PotEng = -4053.8430 E_bond = 0.0654 E_angle = 3.4542
	+E_dihed = 1.1140 E_impro = 0.0000 E_vdwl = 798.6754
	+E_coul = 14667.4979 E_long = -19524.6498 Press = 600.3952
	+Volume = 10828.6717
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 1.09008 1.02631e-07
	- 4 0.945066 0
	- 5 1.00007 3.75007e-06
	- 6 109.47 0.000382908
	----------------- Step 1330000 ----- CPU = 3748.1753 (sec) ----------------
	-TotEng = -3333.4300 KinEng = 664.6388 Temp = 306.8429
	-PotEng = -3998.0688 E_bond = 0.0287 E_angle = 6.1989
	-E_dihed = 1.5121 E_impro = 0.0000 E_vdwl = 776.0321
	-E_coul = 14704.0934 E_long = -19485.9340 Press = 125.5592
	-Volume = 11059.0987
	+ 2 1.08987 3.09042e-07
	+ 4 0.944888 0
	+ 5 0.999882 5.49447e-06
	+ 6 109.47 0.000438491
	+---------------- Step 1330000 ----- CPU = 4439.0890 (sec) ----------------
	+TotEng = -3394.9435 KinEng = 648.6166 Temp = 299.4460
	+PotEng = -4043.5601 E_bond = 0.2427 E_angle = 3.8453
	+E_dihed = 0.3357 E_impro = 0.0000 E_vdwl = 773.1061
	+E_coul = 14704.2935 E_long = -19525.3834 Press = 26.1081
	+Volume = 11010.8100
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 1.09002 1.76173e-07
	- 4 0.945016 0
	- 5 1.00002 4.15251e-06
	- 6 109.47 0.0003781
	----------------- Step 1335000 ----- CPU = 3762.5207 (sec) ----------------
	-TotEng = -3409.3566 KinEng = 649.0663 Temp = 299.6536
	-PotEng = -4058.4228 E_bond = 3.5907 E_angle = 6.0971
	-E_dihed = 0.8623 E_impro = 0.0000 E_vdwl = 780.2265
	-E_coul = 14633.8831 E_long = -19483.0825 Press = 122.8521
	-Volume = 10803.7392
	+ 2 1.08997 4.35631e-07
	+ 4 0.944975 0
	+ 5 0.999975 8.87548e-06
	+ 6 109.47 0.000752162
	+---------------- Step 1335000 ----- CPU = 4455.7106 (sec) ----------------
	+TotEng = -3385.1159 KinEng = 662.5788 Temp = 305.8919
	+PotEng = -4047.6947 E_bond = 0.0249 E_angle = 1.3358
	+E_dihed = 0.1530 E_impro = 0.0000 E_vdwl = 818.4754
	+E_coul = 14657.9894 E_long = -19525.6732 Press = 678.5986
	+Volume = 11107.9052
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 1.08985 1.40365e-06
	- 4 0.944873 0
	- 5 0.999867 7.0551e-06
	- 6 109.47 0.000553951
	----------------- Step 1340000 ----- CPU = 3776.4787 (sec) ----------------
	-TotEng = -3362.9822 KinEng = 669.7065 Temp = 309.1825
	-PotEng = -4032.6887 E_bond = 2.3306 E_angle = 4.6722
	-E_dihed = 0.9734 E_impro = 0.0000 E_vdwl = 766.2977
	-E_coul = 14674.2811 E_long = -19481.2437 Press = -259.0766
	-Volume = 10956.1205
	+ 2 1.09005 3.75217e-07
	+ 4 0.94504 0
	+ 5 1.00004 6.70945e-06
	+ 6 109.47 0.000497285
	+---------------- Step 1340000 ----- CPU = 4472.7382 (sec) ----------------
	+TotEng = -3373.1718 KinEng = 625.0280 Temp = 288.5559
	+PotEng = -3998.1998 E_bond = 0.2068 E_angle = 2.6163
	+E_dihed = 0.9711 E_impro = 0.0000 E_vdwl = 732.2858
	+E_coul = 14788.5478 E_long = -19522.8277 Press = -781.7386
	+Volume = 11092.8430
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 1.08992 4.76889e-06
	- 4 0.94493 1.11022e-16
	- 5 0.999926 1.06042e-05
	- 6 109.47 0.000821983
	----------------- Step 1345000 ----- CPU = 3790.7853 (sec) ----------------
	-TotEng = -3395.9660 KinEng = 619.9882 Temp = 286.2292
	-PotEng = -4015.9542 E_bond = 0.1207 E_angle = 4.7446
	-E_dihed = 0.2472 E_impro = 0.0000 E_vdwl = 741.2220
	-E_coul = 14721.4267 E_long = -19483.7154 Press = -182.2590
	-Volume = 10773.9679
	+ 2 1.08994 2.14471e-06
	+ 4 0.944951 0
	+ 5 0.99995 1.18852e-05
	+ 6 109.47 0.000903288
	+---------------- Step 1345000 ----- CPU = 4490.2295 (sec) ----------------
	+TotEng = -3392.4963 KinEng = 659.8885 Temp = 304.6499
	+PotEng = -4052.3848 E_bond = 0.2884 E_angle = 1.7768
	+E_dihed = 1.1153 E_impro = 0.0000 E_vdwl = 760.4937
	+E_coul = 14708.8691 E_long = -19524.9281 Press = 6.1259
	+Volume = 10874.9385
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 1.09001 1.1677e-06
	- 4 0.945008 1.11022e-15
	- 5 1.00001 4.65527e-06
	- 6 109.47 0.00052736
	----------------- Step 1350000 ----- CPU = 3804.8556 (sec) ----------------
	-TotEng = -3385.7739 KinEng = 633.7439 Temp = 292.5798
	-PotEng = -4019.5178 E_bond = 0.1434 E_angle = 7.1695
	-E_dihed = 0.3543 E_impro = 0.0000 E_vdwl = 730.0278
	-E_coul = 14725.0709 E_long = -19482.2837 Press = -605.4550
	-Volume = 10921.0008
	+ 2 1.09006 2.14158e-07
	+ 4 0.945051 0
	+ 5 1.00006 5.47193e-06
	+ 6 109.47 0.00048341
	+---------------- Step 1350000 ----- CPU = 4508.0957 (sec) ----------------
	+TotEng = -3324.3880 KinEng = 676.6744 Temp = 312.3994
	+PotEng = -4001.0625 E_bond = 0.3416 E_angle = 3.2621
	+E_dihed = 2.0130 E_impro = 0.0000 E_vdwl = 766.6475
	+E_coul = 14752.0150 E_long = -19525.3418 Press = 354.7391
	+Volume = 10986.8841
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 1.09005 1.17892e-06
	- 4 0.945044 2.77556e-15
	- 5 1.00005 6.67609e-06
	- 6 109.47 0.000558054
	----------------- Step 1355000 ----- CPU = 3818.8581 (sec) ----------------
	-TotEng = -3421.4230 KinEng = 629.5626 Temp = 290.6494
	-PotEng = -4050.9856 E_bond = 0.1448 E_angle = 3.0056
	-E_dihed = 2.7642 E_impro = 0.0000 E_vdwl = 725.2333
	-E_coul = 14704.4833 E_long = -19486.6168 Press = -1034.5995
	-Volume = 10920.0122
	+ 2 1.09004 5.07508e-07
	+ 4 0.945033 0
	+ 5 1.00004 6.68179e-06
	+ 6 109.47 0.000505901
	+---------------- Step 1355000 ----- CPU = 4525.4123 (sec) ----------------
	+TotEng = -3425.7828 KinEng = 640.4597 Temp = 295.6802
	+PotEng = -4066.2424 E_bond = 0.3771 E_angle = 4.7012
	+E_dihed = 0.9286 E_impro = 0.0000 E_vdwl = 784.4393
	+E_coul = 14668.4489 E_long = -19525.1375 Press = 60.9959
	+Volume = 10914.4476
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 1.09005 1.04976e-06
	- 4 0.945048 0
	- 5 1.00005 8.99357e-06
	- 6 109.47 0.000664058
	----------------- Step 1360000 ----- CPU = 3833.1961 (sec) ----------------
	-TotEng = -3422.8538 KinEng = 633.8589 Temp = 292.6328
	-PotEng = -4056.7127 E_bond = 0.5097 E_angle = 2.8877
	-E_dihed = 0.1409 E_impro = 0.0000 E_vdwl = 800.2572
	-E_coul = 14621.8685 E_long = -19482.3765 Press = 401.0779
	-Volume = 10810.6811
	+ 2 1.09005 3.72105e-07
	+ 4 0.945045 1.55431e-15
	+ 5 1.00005 4.30472e-06
	+ 6 109.47 0.000471234
	+---------------- Step 1360000 ----- CPU = 4542.7691 (sec) ----------------
	+TotEng = -3375.1432 KinEng = 624.2282 Temp = 288.1866
	+PotEng = -3999.3714 E_bond = 0.4632 E_angle = 2.4394
	+E_dihed = 0.8092 E_impro = 0.0000 E_vdwl = 758.1828
	+E_coul = 14762.4586 E_long = -19523.7246 Press = 220.0010
	+Volume = 10840.4386
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 1.08989 3.40779e-06
	- 4 0.944908 0
	- 5 0.999903 6.97532e-06
	- 6 109.47 0.000663068
	----------------- Step 1365000 ----- CPU = 3847.1056 (sec) ----------------
	-TotEng = -3337.8834 KinEng = 697.9657 Temp = 322.2289
	-PotEng = -4035.8491 E_bond = 0.4260 E_angle = 2.1806
	-E_dihed = 0.6497 E_impro = 0.0000 E_vdwl = 757.5656
	-E_coul = 14687.7403 E_long = -19484.4113 Press = -299.0424
	-Volume = 10900.4395
	+ 2 1.08991 2.48592e-08
	+ 4 0.944923 0
	+ 5 0.999919 3.76875e-06
	+ 6 109.47 0.000368054
	+---------------- Step 1365000 ----- CPU = 4559.6532 (sec) ----------------
	+TotEng = -3390.0966 KinEng = 638.4445 Temp = 294.7499
	+PotEng = -4028.5411 E_bond = 0.2335 E_angle = 2.8228
	+E_dihed = 0.2555 E_impro = 0.0000 E_vdwl = 721.5508
	+E_coul = 14769.2887 E_long = -19522.6922 Press = -1251.4196
	+Volume = 11165.7429
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 1.09004 2.39076e-06
	- 4 0.945037 0
	- 5 1.00004 1.42795e-05
	- 6 109.47 0.000901124
	----------------- Step 1370000 ----- CPU = 3861.3248 (sec) ----------------
	-TotEng = -3344.6197 KinEng = 667.5354 Temp = 308.1802
	-PotEng = -4012.1551 E_bond = 0.2378 E_angle = 1.9462
	-E_dihed = 2.4182 E_impro = 0.0000 E_vdwl = 742.8694
	-E_coul = 14721.8550 E_long = -19481.4817 Press = -613.6710
	-Volume = 11081.7737
	+ 2 1.09001 3.39557e-06
	+ 4 0.945007 0
	+ 5 1.00001 1.17028e-05
	+ 6 109.47 0.00117554
	+---------------- Step 1370000 ----- CPU = 4576.6546 (sec) ----------------
	+TotEng = -3420.6295 KinEng = 642.6974 Temp = 296.7133
	+PotEng = -4063.3269 E_bond = 0.6258 E_angle = 2.4262
	+E_dihed = 0.7189 E_impro = 0.0000 E_vdwl = 787.6060
	+E_coul = 14670.7554 E_long = -19525.4592 Press = -220.2636
	+Volume = 10956.9468
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 1.08997 1.17779e-07
	- 4 0.944977 0
	- 5 0.999976 3.74392e-06
	- 6 109.47 0.000357899
	----------------- Step 1375000 ----- CPU = 3875.1023 (sec) ----------------
	-TotEng = -3326.8225 KinEng = 672.8762 Temp = 310.6459
	-PotEng = -3999.6987 E_bond = 0.1779 E_angle = 4.5584
	-E_dihed = 1.5886 E_impro = 0.0000 E_vdwl = 732.0364
	-E_coul = 14745.2494 E_long = -19483.3095 Press = -838.4216
	-Volume = 11255.3077
	+ 2 1.08991 3.25416e-06
	+ 4 0.94492 0
	+ 5 0.999916 1.20094e-05
	+ 6 109.47 0.00102788
	+---------------- Step 1375000 ----- CPU = 4593.9191 (sec) ----------------
	+TotEng = -3400.3885 KinEng = 644.8817 Temp = 297.7217
	+PotEng = -4045.2703 E_bond = 0.4451 E_angle = 1.3267
	+E_dihed = 0.4456 E_impro = 0.0000 E_vdwl = 779.3241
	+E_coul = 14699.0513 E_long = -19525.8630 Press = 301.3961
	+Volume = 10749.7449
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 1.08994 1.33187e-07
	- 4 0.944947 0
	- 5 0.999945 3.51734e-06
	- 6 109.47 0.000345827
	----------------- Step 1380000 ----- CPU = 3888.1092 (sec) ----------------
	-TotEng = -3389.2772 KinEng = 644.5179 Temp = 297.5538
	-PotEng = -4033.7951 E_bond = 1.0306 E_angle = 3.8940
	-E_dihed = 1.3170 E_impro = 0.0000 E_vdwl = 812.6346
	-E_coul = 14631.6586 E_long = -19484.3300 Press = 1142.1462
	-Volume = 10868.9964
	+ 2 1.09 1.64445e-06
	+ 4 0.944998 0
	+ 5 0.999999 1.20416e-05
	+ 6 109.47 0.000889876
	+---------------- Step 1380000 ----- CPU = 4609.7559 (sec) ----------------
	+TotEng = -3360.1285 KinEng = 663.7787 Temp = 306.4459
	+PotEng = -4023.9072 E_bond = 0.3058 E_angle = 3.4502
	+E_dihed = 0.5401 E_impro = 0.0000 E_vdwl = 750.9643
	+E_coul = 14747.8573 E_long = -19527.0251 Press = -237.7572
	+Volume = 10899.9656
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 1.09003 1.09619e-06
	- 4 0.945026 0
	- 5 1.00003 8.16918e-06
	- 6 109.47 0.000600036
	----------------- Step 1385000 ----- CPU = 3901.1559 (sec) ----------------
	-TotEng = -3368.3285 KinEng = 657.7559 Temp = 303.6654
	-PotEng = -4026.0845 E_bond = 0.0635 E_angle = 3.3524
	-E_dihed = 0.2268 E_impro = 0.0000 E_vdwl = 732.4619
	-E_coul = 14721.4743 E_long = -19483.6634 Press = -801.3744
	-Volume = 11061.6731
	+ 2 1.09005 3.27207e-07
	+ 4 0.945041 0
	+ 5 1.00004 3.92462e-06
	+ 6 109.47 0.000415633
	+---------------- Step 1385000 ----- CPU = 4625.2963 (sec) ----------------
	+TotEng = -3416.8812 KinEng = 602.8244 Temp = 278.3052
	+PotEng = -4019.7055 E_bond = 1.6254 E_angle = 1.5316
	+E_dihed = 0.0645 E_impro = 0.0000 E_vdwl = 831.3295
	+E_coul = 14669.5776 E_long = -19523.8341 Press = 1094.1906
	+Volume = 10962.7219
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 1.08995 6.16932e-08
	- 4 0.94496 0
	- 5 0.999959 3.49717e-06
	- 6 109.47 0.000359542
	----------------- Step 1390000 ----- CPU = 3914.4786 (sec) ----------------
	-TotEng = -3355.5881 KinEng = 649.7128 Temp = 299.9521
	-PotEng = -4005.3009 E_bond = 2.0064 E_angle = 2.1112
	-E_dihed = 0.3201 E_impro = 0.0000 E_vdwl = 779.2070
	-E_coul = 14696.7782 E_long = -19485.7239 Press = 537.4267
	-Volume = 11012.8823
	+ 2 1.08986 5.80596e-07
	+ 4 0.94488 0
	+ 5 0.999875 7.85413e-06
	+ 6 109.47 0.000730982
	+---------------- Step 1390000 ----- CPU = 4640.9710 (sec) ----------------
	+TotEng = -3400.9652 KinEng = 639.4508 Temp = 295.2145
	+PotEng = -4040.4160 E_bond = 1.2215 E_angle = 3.1093
	+E_dihed = 0.3841 E_impro = 0.0000 E_vdwl = 762.7342
	+E_coul = 14717.1042 E_long = -19524.9693 Press = 62.5977
	+Volume = 10880.8133
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 1.09007 8.12579e-06
	- 4 0.945064 0
	- 5 1.00007 1.17777e-05
	- 6 109.47 0.00111526
	----------------- Step 1395000 ----- CPU = 3927.2034 (sec) ----------------
	-TotEng = -3359.7317 KinEng = 652.3709 Temp = 301.1792
	-PotEng = -4012.1026 E_bond = 1.3084 E_angle = 2.4483
	-E_dihed = 0.4372 E_impro = 0.0000 E_vdwl = 777.8360
	-E_coul = 14691.5463 E_long = -19485.6788 Press = 351.9169
	-Volume = 10865.2422
	+ 2 1.08996 2.7506e-06
	+ 4 0.944966 0
	+ 5 0.999965 8.41156e-06
	+ 6 109.47 0.00094845
	+---------------- Step 1395000 ----- CPU = 4656.5670 (sec) ----------------
	+TotEng = -3325.4631 KinEng = 657.2473 Temp = 303.4305
	+PotEng = -3982.7104 E_bond = 1.6928 E_angle = 3.5340
	+E_dihed = 0.3853 E_impro = 0.0000 E_vdwl = 724.0868
	+E_coul = 14812.2621 E_long = -19524.6715 Press = -474.9155
	+Volume = 11013.1475
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 1.09003 1.19547e-07
	- 4 0.945026 0
	- 5 1.00003 5.79688e-06
	- 6 109.47 0.000544269
	----------------- Step 1400000 ----- CPU = 3940.5995 (sec) ----------------
	-TotEng = -3371.4685 KinEng = 638.1269 Temp = 294.6032
	-PotEng = -4009.5954 E_bond = 1.1045 E_angle = 1.7435
	-E_dihed = 1.6715 E_impro = 0.0000 E_vdwl = 690.1775
	-E_coul = 14779.2346 E_long = -19483.5270 Press = -1577.3281
	-Volume = 11001.6842
	+ 2 1.09001 5.2214e-06
	+ 4 0.945012 0
	+ 5 1.00001 1.04497e-05
	+ 6 109.47 0.00107383
	+---------------- Step 1400000 ----- CPU = 4672.3936 (sec) ----------------
	+TotEng = -3355.3051 KinEng = 633.0816 Temp = 292.2740
	+PotEng = -3988.3867 E_bond = 1.2555 E_angle = 4.3261
	+E_dihed = 0.3512 E_impro = 0.0000 E_vdwl = 726.6919
	+E_coul = 14803.6033 E_long = -19524.6148 Press = -612.5750
	+Volume = 11106.4078
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 1.08999 1.06895e-06
	- 4 0.944994 0
	- 5 0.999994 4.46786e-06
	- 6 109.47 0.000443579
	----------------- Step 1405000 ----- CPU = 3954.4323 (sec) ----------------
	-TotEng = -3345.4013 KinEng = 656.2687 Temp = 302.9787
	-PotEng = -4001.6700 E_bond = 0.3844 E_angle = 2.1630
	-E_dihed = 2.5951 E_impro = 0.0000 E_vdwl = 772.8244
	-E_coul = 14702.7913 E_long = -19482.4283 Press = 729.7915
	-Volume = 10915.3409
	+ 2 1.09008 1.11108e-06
	+ 4 0.945073 0
	+ 5 1.00008 4.61028e-06
	+ 6 109.47 0.00049374
	+---------------- Step 1405000 ----- CPU = 4689.8652 (sec) ----------------
	+TotEng = -3422.5056 KinEng = 643.9113 Temp = 297.2737
	+PotEng = -4066.4170 E_bond = 0.1601 E_angle = 3.4045
	+E_dihed = 0.1044 E_impro = 0.0000 E_vdwl = 736.4199
	+E_coul = 14718.8020 E_long = -19525.3079 Press = -854.2788
	+Volume = 10939.7927
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 1.08988 8.04352e-07
	- 4 0.944892 0
	- 5 0.999886 5.7308e-06
	- 6 109.47 0.000465313
	----------------- Step 1410000 ----- CPU = 3969.2144 (sec) ----------------
	-TotEng = -3410.7206 KinEng = 660.6199 Temp = 304.9876
	-PotEng = -4071.3405 E_bond = 0.4705 E_angle = 5.1771
	-E_dihed = 0.8555 E_impro = 0.0000 E_vdwl = 823.3450
	-E_coul = 14581.1521 E_long = -19482.3408 Press = 1224.9569
	-Volume = 10744.3533
	+ 2 1.09002 1.23548e-06
	+ 4 0.945019 0
	+ 5 1.00002 1.26958e-05
	+ 6 109.47 0.0010397
	+---------------- Step 1410000 ----- CPU = 4706.8642 (sec) ----------------
	+TotEng = -3378.0358 KinEng = 648.1587 Temp = 299.2346
	+PotEng = -4026.1945 E_bond = 0.2518 E_angle = 2.6359
	+E_dihed = 0.4034 E_impro = 0.0000 E_vdwl = 761.3072
	+E_coul = 14732.4942 E_long = -19523.2871 Press = -58.7040
	+Volume = 11074.1753
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 1.09003 6.18205e-07
	- 4 0.945029 0
	- 5 1.00003 6.02411e-06
	- 6 109.47 0.000506077
	----------------- Step 1415000 ----- CPU = 3983.7105 (sec) ----------------
	-TotEng = -3400.3325 KinEng = 646.4395 Temp = 298.4409
	-PotEng = -4046.7720 E_bond = 0.6219 E_angle = 3.9126
	-E_dihed = 1.5609 E_impro = 0.0000 E_vdwl = 746.5391
	-E_coul = 14685.9603 E_long = -19485.3668 Press = -682.4457
	-Volume = 10904.4232
	+ 2 1.09001 1.0039e-07
	+ 4 0.945012 0
	+ 5 1.00001 3.46393e-06
	+ 6 109.47 0.000358513
	+---------------- Step 1415000 ----- CPU = 4723.9790 (sec) ----------------
	+TotEng = -3333.4819 KinEng = 646.8765 Temp = 298.6427
	+PotEng = -3980.3585 E_bond = 0.5555 E_angle = 5.2926
	+E_dihed = 0.2285 E_impro = 0.0000 E_vdwl = 715.5711
	+E_coul = 14822.6289 E_long = -19524.6350 Press = -538.5154
	+Volume = 11019.4324
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 1.09004 1.80774e-06
	- 4 0.945034 0
	- 5 1.00004 6.73672e-06
	- 6 109.47 0.00069365
	----------------- Step 1420000 ----- CPU = 3998.8106 (sec) ----------------
	-TotEng = -3370.5336 KinEng = 646.1622 Temp = 298.3129
	-PotEng = -4016.6958 E_bond = 1.7384 E_angle = 1.5330
	-E_dihed = 1.2035 E_impro = 0.0000 E_vdwl = 786.8754
	-E_coul = 14676.4284 E_long = -19484.4745 Press = 644.0800
	-Volume = 10788.8302
	+ 2 1.08997 7.05015e-07
	+ 4 0.944972 0
	+ 5 0.999973 6.21325e-06
	+ 6 109.47 0.000660283
	+---------------- Step 1420000 ----- CPU = 4741.0269 (sec) ----------------
	+TotEng = -3358.3918 KinEng = 659.5778 Temp = 304.5065
	+PotEng = -4017.9696 E_bond = 0.2407 E_angle = 2.5964
	+E_dihed = 1.1375 E_impro = 0.0000 E_vdwl = 782.2809
	+E_coul = 14720.6495 E_long = -19524.8746 Press = 272.4834
	+Volume = 11037.5752
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 1.09013 2.03758e-06
	- 4 0.945108 0
	- 5 1.00012 4.77956e-06
	- 6 109.47 0.000525327
	----------------- Step 1425000 ----- CPU = 4013.4579 (sec) ----------------
	-TotEng = -3331.7676 KinEng = 675.2846 Temp = 311.7578
	-PotEng = -4007.0522 E_bond = 0.0896 E_angle = 1.9899
	-E_dihed = 0.4949 E_impro = 0.0000 E_vdwl = 772.6800
	-E_coul = 14702.1769 E_long = -19484.4835 Press = -28.7955
	-Volume = 11154.2581
	+ 2 1.08995 6.38143e-07
	+ 4 0.944958 0
	+ 5 0.999956 5.00387e-06
	+ 6 109.47 0.000499962
	+---------------- Step 1425000 ----- CPU = 4758.1682 (sec) ----------------
	+TotEng = -3406.0673 KinEng = 645.6609 Temp = 298.0815
	+PotEng = -4051.7282 E_bond = 0.5005 E_angle = 2.9465
	+E_dihed = 0.4885 E_impro = 0.0000 E_vdwl = 729.5201
	+E_coul = 14743.1067 E_long = -19528.2907 Press = -766.9328
	+Volume = 10991.5170
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 1.09002 8.92235e-07
	- 4 0.945022 0
	- 5 1.00002 6.54855e-06
	- 6 109.47 0.000518781
	----------------- Step 1430000 ----- CPU = 4028.4025 (sec) ----------------
	-TotEng = -3376.4601 KinEng = 675.5449 Temp = 311.8779
	-PotEng = -4052.0050 E_bond = 0.0335 E_angle = 3.1828
	-E_dihed = 0.6523 E_impro = 0.0000 E_vdwl = 791.6943
	-E_coul = 14636.2153 E_long = -19483.7831 Press = 395.0470
	-Volume = 10954.1522
	+ 2 1.08987 7.59711e-07
	+ 4 0.944884 0
	+ 5 0.999878 4.12993e-06
	+ 6 109.47 0.000463537
	+---------------- Step 1430000 ----- CPU = 4775.4867 (sec) ----------------
	+TotEng = -3351.8676 KinEng = 638.8127 Temp = 294.9199
	+PotEng = -3990.6803 E_bond = 0.9694 E_angle = 3.9983
	+E_dihed = 0.2716 E_impro = 0.0000 E_vdwl = 781.0625
	+E_coul = 14748.5703 E_long = -19525.5524 Press = 297.6394
	+Volume = 10970.7291
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 1.09005 5.11129e-06
	- 4 0.94504 0
	- 5 1.00005 8.77757e-06
	- 6 109.47 0.000831688
	----------------- Step 1435000 ----- CPU = 4042.4229 (sec) ----------------
	-TotEng = -3318.3350 KinEng = 659.1822 Temp = 304.3238
	-PotEng = -3977.5172 E_bond = 0.3430 E_angle = 3.4926
	-E_dihed = 0.8898 E_impro = 0.0000 E_vdwl = 776.4025
	-E_coul = 14724.0451 E_long = -19482.6903 Press = 851.8350
	-Volume = 10856.3431
	+ 2 1.0901 1.17232e-06
	+ 4 0.945089 0
	+ 5 1.00009 1.34612e-05
	+ 6 109.47 0.00080659
	+---------------- Step 1435000 ----- CPU = 4792.7192 (sec) ----------------
	+TotEng = -3343.9711 KinEng = 654.7056 Temp = 302.2571
	+PotEng = -3998.6767 E_bond = 1.0140 E_angle = 2.6343
	+E_dihed = 0.1458 E_impro = 0.0000 E_vdwl = 749.6446
	+E_coul = 14770.7628 E_long = -19522.8781 Press = 43.9784
	+Volume = 10848.3888
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 1.08999 4.02486e-07
	- 4 0.944992 0
	- 5 0.999993 6.10279e-06
	- 6 109.47 0.000441249
	----------------- Step 1440000 ----- CPU = 4056.5977 (sec) ----------------
	-TotEng = -3347.5921 KinEng = 649.8300 Temp = 300.0062
	-PotEng = -3997.4221 E_bond = 0.0981 E_angle = 6.4881
	-E_dihed = 0.9991 E_impro = 0.0000 E_vdwl = 809.3894
	-E_coul = 14670.7022 E_long = -19485.0989 Press = 943.9240
	-Volume = 11041.5913
	+ 2 1.08982 1.6854e-07
	+ 4 0.94484 0
	+ 5 0.999832 3.832e-06
	+ 6 109.47 0.000392185
	+---------------- Step 1440000 ----- CPU = 4809.3135 (sec) ----------------
	+TotEng = -3356.4094 KinEng = 639.3754 Temp = 295.1796
	+PotEng = -3995.7848 E_bond = 0.1284 E_angle = 3.5266
	+E_dihed = 0.5434 E_impro = 0.0000 E_vdwl = 732.4788
	+E_coul = 14791.4299 E_long = -19523.8918 Press = -153.4761
	+Volume = 10789.1322
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 1.08986 2.8331e-07
	- 4 0.944881 0
	- 5 0.999875 3.68155e-06
	- 6 109.47 0.000366099
	----------------- Step 1445000 ----- CPU = 4071.7958 (sec) ----------------
	-TotEng = -3324.3487 KinEng = 651.1002 Temp = 300.5926
	-PotEng = -3975.4489 E_bond = 0.0097 E_angle = 3.3367
	-E_dihed = 1.1294 E_impro = 0.0000 E_vdwl = 755.4832
	-E_coul = 14748.7016 E_long = -19484.1096 Press = -228.1525
	-Volume = 11122.3438
	+ 2 1.08994 3.70833e-07
	+ 4 0.944946 0
	+ 5 0.999943 7.09523e-06
	+ 6 109.47 0.000526918
	+---------------- Step 1445000 ----- CPU = 4825.8692 (sec) ----------------
	+TotEng = -3367.0791 KinEng = 648.3472 Temp = 299.3216
	+PotEng = -4015.4263 E_bond = 0.6333 E_angle = 3.2564
	+E_dihed = 1.3244 E_impro = 0.0000 E_vdwl = 722.2539
	+E_coul = 14779.4334 E_long = -19522.3278 Press = -876.1929
	+Volume = 11113.4120
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 1.09002 4.65518e-07
	- 4 0.945014 0
	- 5 1.00002 4.36326e-06
	- 6 109.47 0.000432215
	----------------- Step 1450000 ----- CPU = 4086.2733 (sec) ----------------
	-TotEng = -3382.9464 KinEng = 642.5175 Temp = 296.6302
	-PotEng = -4025.4639 E_bond = 0.4609 E_angle = 2.2900
	-E_dihed = 0.9770 E_impro = 0.0000 E_vdwl = 738.9801
	-E_coul = 14717.4952 E_long = -19485.6670 Press = -526.3818
	-Volume = 10901.4744
	+ 2 1.08996 1.60063e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.41796e-06
	+ 6 109.47 0.000838327
	+---------------- Step 1450000 ----- CPU = 4842.7497 (sec) ----------------
	+TotEng = -3370.6409 KinEng = 643.4919 Temp = 297.0801
	+PotEng = -4014.1328 E_bond = 0.0895 E_angle = 3.0994
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 729.4593
	+E_coul = 14774.6392 E_long = -19521.5235 Press = -534.9700
	+Volume = 10963.6543
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 1.08991 7.46781e-07
	- 4 0.944922 0
	- 5 0.999918 6.62579e-06
	- 6 109.47 0.000456941
	----------------- Step 1455000 ----- CPU = 4099.9024 (sec) ----------------
	-TotEng = -3340.0232 KinEng = 664.8196 Temp = 306.9264
	-PotEng = -4004.8428 E_bond = 0.0303 E_angle = 4.8972
	-E_dihed = 0.6508 E_impro = 0.0000 E_vdwl = 749.2811
	-E_coul = 14723.5741 E_long = -19483.2763 Press = -218.7498
	-Volume = 11015.0799
	+ 2 1.09003 6.07673e-07
	+ 4 0.945022 0
	+ 5 1.00002 4.25384e-06
	+ 6 109.47 0.000435197
	+---------------- Step 1455000 ----- CPU = 4859.8795 (sec) ----------------
	+TotEng = -3394.6525 KinEng = 621.7449 Temp = 287.0402
	+PotEng = -4016.3974 E_bond = 0.0068 E_angle = 5.1685
	+E_dihed = 0.5590 E_impro = 0.0000 E_vdwl = 732.1989
	+E_coul = 14768.1469 E_long = -19522.4774 Press = -478.4633
	+Volume = 10765.8624
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 1.09012 3.13507e-07
	- 4 0.945105 0
	- 5 1.00011 3.82125e-06
	- 6 109.47 0.000394015
	----------------- Step 1460000 ----- CPU = 4113.8468 (sec) ----------------
	-TotEng = -3309.4810 KinEng = 668.6485 Temp = 308.6941
	-PotEng = -3978.1295 E_bond = 0.4423 E_angle = 4.9397
	-E_dihed = 0.5898 E_impro = 0.0000 E_vdwl = 786.7574
	-E_coul = 14712.8316 E_long = -19483.6903 Press = 183.3447
	-Volume = 11286.7538
	+ 2 1.09007 8.1327e-07
	+ 4 0.945058 0
	+ 5 1.00006 7.61415e-06
	+ 6 109.47 0.000721817
	+---------------- Step 1460000 ----- CPU = 4877.4114 (sec) ----------------
	+TotEng = -3322.4101 KinEng = 649.3925 Temp = 299.8042
	+PotEng = -3971.8026 E_bond = 1.4254 E_angle = 3.5418
	+E_dihed = 2.6750 E_impro = 0.0000 E_vdwl = 770.3438
	+E_coul = 14773.3526 E_long = -19523.1412 Press = 170.8126
	+Volume = 11005.0495
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 1.08992 1.07965e-06
	- 4 0.944926 0
	- 5 0.999923 7.41678e-06
	- 6 109.47 0.000636077
	----------------- Step 1465000 ----- CPU = 4127.7959 (sec) ----------------
	-TotEng = -3411.3724 KinEng = 607.1771 Temp = 280.3147
	-PotEng = -4018.5495 E_bond = 0.0114 E_angle = 7.2268
	-E_dihed = 1.4909 E_impro = 0.0000 E_vdwl = 764.6532
	-E_coul = 14693.7358 E_long = -19485.6675 Press = 184.7204
	-Volume = 10766.1391
	+ 2 1.08992 2.04409e-06
	+ 4 0.944927 0
	+ 5 0.999923 7.86999e-06
	+ 6 109.47 0.000684125
	+---------------- Step 1465000 ----- CPU = 4894.9333 (sec) ----------------
	+TotEng = -3383.6505 KinEng = 651.3009 Temp = 300.6853
	+PotEng = -4034.9514 E_bond = 1.1030 E_angle = 2.6562
	+E_dihed = 0.5246 E_impro = 0.0000 E_vdwl = 779.2603
	+E_coul = 14707.3314 E_long = -19525.8269 Press = -401.1807
	+Volume = 11350.9546
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 1.09015 2.56483e-06
	- 4 0.945129 0
	- 5 1.00014 1.02439e-05
	- 6 109.47 0.000719119
	----------------- Step 1470000 ----- CPU = 4141.7628 (sec) ----------------
	-TotEng = -3379.1849 KinEng = 618.4272 Temp = 285.5085
	-PotEng = -3997.6121 E_bond = 0.6495 E_angle = 4.8943
	-E_dihed = 0.2507 E_impro = 0.0000 E_vdwl = 726.2153
	-E_coul = 14754.1189 E_long = -19483.7408 Press = -257.9562
	-Volume = 10952.6616
	+ 2 1.09004 6.57081e-06
	+ 4 0.94504 0
	+ 5 1.00004 1.06818e-05
	+ 6 109.47 0.00106398
	+---------------- Step 1470000 ----- CPU = 4912.4527 (sec) ----------------
	+TotEng = -3409.3201 KinEng = 641.9119 Temp = 296.3506
	+PotEng = -4051.2320 E_bond = 0.3859 E_angle = 3.3893
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 891.3808
	+E_coul = 14577.0992 E_long = -19524.6421 Press = 2251.9562
	+Volume = 10886.4966
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 1.08995 4.45013e-06
	- 4 0.944959 0
	- 5 0.999956 8.66965e-06
	- 6 109.47 0.000855511
	----------------- Step 1475000 ----- CPU = 4155.7186 (sec) ----------------
	-TotEng = -3416.8113 KinEng = 669.7806 Temp = 309.2168
	-PotEng = -4086.5919 E_bond = 2.4446 E_angle = 3.7545
	-E_dihed = 1.0970 E_impro = 0.0000 E_vdwl = 764.1430
	-E_coul = 14628.0422 E_long = -19486.0733 Press = -829.9826
	-Volume = 10895.5017
	+ 2 1.09007 5.28975e-07
	+ 4 0.94506 0
	+ 5 1.00006 4.6822e-06
	+ 6 109.47 0.000421643
	+---------------- Step 1475000 ----- CPU = 4929.1049 (sec) ----------------
	+TotEng = -3417.9800 KinEng = 664.4582 Temp = 306.7596
	+PotEng = -4082.4383 E_bond = 0.2469 E_angle = 3.4858
	+E_dihed = 0.7325 E_impro = 0.0000 E_vdwl = 840.8882
	+E_coul = 14596.3463 E_long = -19524.1380 Press = 1110.7463
	+Volume = 10917.1388
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 1.09001 2.99155e-06
	- 4 0.945014 0
	- 5 1.00001 7.95434e-06
	- 6 109.47 0.000705634
	----------------- Step 1480000 ----- CPU = 4169.4995 (sec) ----------------
	-TotEng = -3392.5807 KinEng = 649.0074 Temp = 299.6264
	-PotEng = -4041.5881 E_bond = 0.8814 E_angle = 2.1184
	-E_dihed = 1.8488 E_impro = 0.0000 E_vdwl = 725.4067
	-E_coul = 14713.4097 E_long = -19485.2531 Press = -927.1322
	-Volume = 10977.4047
	+ 2 1.0899 1.90139e-06
	+ 4 0.944909 0
	+ 5 0.999905 6.85708e-06
	+ 6 109.47 0.000838556
	+---------------- Step 1480000 ----- CPU = 4946.3153 (sec) ----------------
	+TotEng = -3328.3104 KinEng = 645.4105 Temp = 297.9658
	+PotEng = -3973.7209 E_bond = 0.2146 E_angle = 3.2115
	+E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 742.5106
	+E_coul = 14804.8241 E_long = -19525.0667 Press = -328.8295
	+Volume = 11122.1281
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 1.09 2.03449e-06
	- 4 0.945003 1.55431e-15
	- 5 1 8.52784e-06
	- 6 109.47 0.000776648
	----------------- Step 1485000 ----- CPU = 4183.3527 (sec) ----------------
	-TotEng = -3357.5721 KinEng = 678.2935 Temp = 313.1469
	-PotEng = -4035.8656 E_bond = 0.0992 E_angle = 3.5882
	-E_dihed = 0.6014 E_impro = 0.0000 E_vdwl = 796.2714
	-E_coul = 14649.1659 E_long = -19485.5917 Press = 655.6589
	-Volume = 10945.0714
	+ 2 1.09003 5.67258e-07
	+ 4 0.945027 0
	+ 5 1.00003 4.49688e-06
	+ 6 109.47 0.000532913
	+---------------- Step 1485000 ----- CPU = 4963.3290 (sec) ----------------
	+TotEng = -3358.6464 KinEng = 629.9149 Temp = 290.8120
	+PotEng = -3988.5613 E_bond = 1.3622 E_angle = 2.1331
	+E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 774.3207
	+E_coul = 14755.3133 E_long = -19522.5108 Press = 184.2674
	+Volume = 11081.4422
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 1.09003 8.46867e-07
	- 4 0.94502 0
	- 5 1.00002 7.61931e-06
	- 6 109.47 0.000633759
	----------------- Step 1490000 ----- CPU = 4197.5235 (sec) ----------------
	-TotEng = -3375.8146 KinEng = 629.7769 Temp = 290.7483
	-PotEng = -4005.5915 E_bond = 0.0829 E_angle = 3.5139
	-E_dihed = 2.8173 E_impro = 0.0000 E_vdwl = 730.3397
	-E_coul = 14744.4896 E_long = -19486.8348 Press = -397.4267
	-Volume = 10910.4029
	+ 2 1.08996 2.14808e-07
	+ 4 0.944967 0
	+ 5 0.999965 4.85675e-06
	+ 6 109.47 0.000388127
	+---------------- Step 1490000 ----- CPU = 4980.1804 (sec) ----------------
	+TotEng = -3398.9504 KinEng = 628.7239 Temp = 290.2622
	+PotEng = -4027.6743 E_bond = 0.2037 E_angle = 2.8282
	+E_dihed = 0.5355 E_impro = 0.0000 E_vdwl = 809.1112
	+E_coul = 14684.4880 E_long = -19524.8409 Press = 873.4826
	+Volume = 10840.9518
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 1.08996 8.48007e-07
	- 4 0.944961 1.55431e-15
	- 5 0.99996 5.82476e-06
	- 6 109.47 0.000553665
	----------------- Step 1495000 ----- CPU = 4211.5227 (sec) ----------------
	-TotEng = -3362.1826 KinEng = 680.5692 Temp = 314.1975
	-PotEng = -4042.7518 E_bond = 0.8129 E_angle = 1.6437
	-E_dihed = 0.9764 E_impro = 0.0000 E_vdwl = 722.1973
	-E_coul = 14714.9315 E_long = -19483.3137 Press = -1337.7135
	-Volume = 11249.7598
	+ 2 1.08996 3.77026e-06
	+ 4 0.944967 0
	+ 5 0.999965 1.0221e-05
	+ 6 109.47 0.000772567
	+---------------- Step 1495000 ----- CPU = 4997.6246 (sec) ----------------
	+TotEng = -3384.3494 KinEng = 645.1340 Temp = 297.8382
	+PotEng = -4029.4834 E_bond = 0.1352 E_angle = 2.6831
	+E_dihed = 1.4816 E_impro = 0.0000 E_vdwl = 791.6757
	+E_coul = 14696.6109 E_long = -19522.0698 Press = 854.4324
	+Volume = 10806.8129
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 1.0901 9.54091e-07
	- 4 0.945089 0
	- 5 1.00009 5.50525e-06
	- 6 109.47 0.000531463
	----------------- Step 1500000 ----- CPU = 4225.4191 (sec) ----------------
	-TotEng = -3366.8158 KinEng = 649.4032 Temp = 299.8091
	-PotEng = -4016.2190 E_bond = 0.5347 E_angle = 5.6965
	-E_dihed = 1.2075 E_impro = 0.0000 E_vdwl = 741.6229
	-E_coul = 14719.7279 E_long = -19485.0085 Press = -445.1616
	-Volume = 11121.1469
	+ 2 1.09001 7.17839e-07
	+ 4 0.945011 0
	+ 5 1.00001 5.23802e-06
	+ 6 109.47 0.000464499
	+---------------- Step 1500000 ----- CPU = 5015.1390 (sec) ----------------
	+TotEng = -3354.9389 KinEng = 653.9768 Temp = 301.9206
	+PotEng = -4008.9157 E_bond = 0.1131 E_angle = 2.3140
	+E_dihed = 0.5214 E_impro = 0.0000 E_vdwl = 738.7784
	+E_coul = 14774.4640 E_long = -19525.1066 Press = -605.0313
	+Volume = 10986.4398
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 1.08984 1.56325e-06
	- 4 0.944864 1.66533e-15
	- 5 0.999858 4.42774e-06
	- 6 109.47 0.000519495
	----------------- Step 1505000 ----- CPU = 4238.2001 (sec) ----------------
	-TotEng = -3406.0622 KinEng = 639.0947 Temp = 295.0500
	-PotEng = -4045.1568 E_bond = 0.6927 E_angle = 3.2245
	-E_dihed = 0.1333 E_impro = 0.0000 E_vdwl = 789.5816
	-E_coul = 14646.3176 E_long = -19485.1065 Press = 108.2792
	-Volume = 10906.8359
	+ 2 1.08989 6.13691e-07
	+ 4 0.944903 0
	+ 5 0.999898 5.42653e-06
	+ 6 109.47 0.000486626
	+---------------- Step 1505000 ----- CPU = 5030.5307 (sec) ----------------
	+TotEng = -3376.4626 KinEng = 661.3113 Temp = 305.3067
	+PotEng = -4037.7738 E_bond = 0.0926 E_angle = 4.9349
	+E_dihed = 0.1225 E_impro = 0.0000 E_vdwl = 791.9490
	+E_coul = 14686.9486 E_long = -19521.8215 Press = 415.0097
	+Volume = 10931.1483
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 1.09003 2.29577e-06
	- 4 0.945025 9.99201e-16
	- 5 1.00003 1.73212e-05
	- 6 109.47 0.00147217
	----------------- Step 1510000 ----- CPU = 4251.6541 (sec) ----------------
	-TotEng = -3322.0173 KinEng = 700.6385 Temp = 323.4629
	-PotEng = -4022.6558 E_bond = 1.3118 E_angle = 4.2040
	-E_dihed = 0.0994 E_impro = 0.0000 E_vdwl = 771.9475
	-E_coul = 14684.6728 E_long = -19484.8915 Press = 65.1232
	-Volume = 10832.1849
	+ 2 1.09005 2.41174e-06
	+ 4 0.94504 0
	+ 5 1.00004 6.30675e-06
	+ 6 109.47 0.000525542
	+---------------- Step 1510000 ----- CPU = 5045.7703 (sec) ----------------
	+TotEng = -3320.7255 KinEng = 684.8487 Temp = 316.1732
	+PotEng = -4005.5743 E_bond = 1.0861 E_angle = 1.9223
	+E_dihed = 0.2186 E_impro = 0.0000 E_vdwl = 749.3604
	+E_coul = 14764.6445 E_long = -19522.8061 Press = -82.9078
	+Volume = 11038.7165
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 1.08995 1.91543e-06
	- 4 0.94496 0
	- 5 0.999958 7.7367e-06
	- 6 109.47 0.000527965
	----------------- Step 1515000 ----- CPU = 4265.7092 (sec) ----------------
	-TotEng = -3411.6872 KinEng = 646.4896 Temp = 298.4640
	-PotEng = -4058.1768 E_bond = 0.2365 E_angle = 3.7119
	-E_dihed = 0.2327 E_impro = 0.0000 E_vdwl = 827.5734
	-E_coul = 14594.5500 E_long = -19484.4813 Press = 1031.0911
	-Volume = 10768.5286
	+ 2 1.09005 1.38196e-06
	+ 4 0.945039 0
	+ 5 1.00004 7.77411e-06
	+ 6 109.47 0.000540192
	+---------------- Step 1515000 ----- CPU = 5061.8964 (sec) ----------------
	+TotEng = -3402.3280 KinEng = 651.6939 Temp = 300.8667
	+PotEng = -4054.0219 E_bond = 0.2350 E_angle = 1.5727
	+E_dihed = 0.6144 E_impro = 0.0000 E_vdwl = 788.5099
	+E_coul = 14679.8745 E_long = -19524.8283 Press = 124.0795
	+Volume = 10954.2189
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 1.09012 1.15574e-06
	- 4 0.945103 0
	- 5 1.00011 3.58108e-06
	- 6 109.47 0.000376876
	----------------- Step 1520000 ----- CPU = 4278.7354 (sec) ----------------
	-TotEng = -3434.2297 KinEng = 610.2098 Temp = 281.7148
	-PotEng = -4044.4395 E_bond = 1.1872 E_angle = 4.7678
	-E_dihed = 0.2938 E_impro = 0.0000 E_vdwl = 801.0760
	-E_coul = 14633.7063 E_long = -19485.4706 Press = 266.6870
	-Volume = 11037.6405
	+ 2 1.08997 5.66371e-07
	+ 4 0.944977 0
	+ 5 0.999977 4.66791e-06
	+ 6 109.47 0.000370612
	+---------------- Step 1520000 ----- CPU = 5077.1699 (sec) ----------------
	+TotEng = -3401.7087 KinEng = 645.0606 Temp = 297.8043
	+PotEng = -4046.7693 E_bond = 0.3374 E_angle = 2.8250
	+E_dihed = 1.8324 E_impro = 0.0000 E_vdwl = 795.0103
	+E_coul = 14678.0168 E_long = -19524.7912 Press = 336.6639
	+Volume = 10869.9169
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 1.09002 1.28568e-06
	- 4 0.945015 0
	- 5 1.00002 6.02784e-06
	- 6 109.47 0.000548402
	----------------- Step 1525000 ----- CPU = 4291.4084 (sec) ----------------
	-TotEng = -3343.0908 KinEng = 656.9650 Temp = 303.3002
	-PotEng = -4000.0557 E_bond = 0.5071 E_angle = 3.8896
	-E_dihed = 1.5030 E_impro = 0.0000 E_vdwl = 680.3089
	-E_coul = 14799.7158 E_long = -19485.9801 Press = -1440.7707
	-Volume = 10993.5461
	+ 2 1.09003 1.26308e-06
	+ 4 0.945024 0
	+ 5 1.00003 5.18518e-06
	+ 6 109.47 0.000540009
	+---------------- Step 1525000 ----- CPU = 5092.9874 (sec) ----------------
	+TotEng = -3421.8516 KinEng = 654.2415 Temp = 302.0428
	+PotEng = -4076.0930 E_bond = 0.0209 E_angle = 4.0290
	+E_dihed = 0.4488 E_impro = 0.0000 E_vdwl = 755.7335
	+E_coul = 14688.8657 E_long = -19525.1910 Press = -495.9556
	+Volume = 10961.4870
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 1.09004 4.35219e-06
	- 4 0.945034 0
	- 5 1.00004 1.23383e-05
	- 6 109.47 0.000941551
	----------------- Step 1530000 ----- CPU = 4304.9601 (sec) ----------------
	-TotEng = -3396.2160 KinEng = 637.3412 Temp = 294.2405
	-PotEng = -4033.5572 E_bond = 0.2314 E_angle = 6.6034
	-E_dihed = 0.1983 E_impro = 0.0000 E_vdwl = 835.8518
	-E_coul = 14609.4576 E_long = -19485.8997 Press = 1189.6383
	-Volume = 11116.1268
	+ 2 1.09007 9.72533e-07
	+ 4 0.945057 0
	+ 5 1.00006 4.77516e-06
	+ 6 109.47 0.000382315
	+---------------- Step 1530000 ----- CPU = 5110.2249 (sec) ----------------
	+TotEng = -3376.6633 KinEng = 629.6397 Temp = 290.6849
	+PotEng = -4006.3030 E_bond = 0.0515 E_angle = 5.0323
	+E_dihed = 0.3560 E_impro = 0.0000 E_vdwl = 707.4266
	+E_coul = 14806.1543 E_long = -19525.3237 Press = -1186.0165
	+Volume = 11026.4307
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 1.08985 1.14505e-06
	- 4 0.94487 0
	- 5 0.999862 4.51137e-06
	- 6 109.47 0.000440649
	----------------- Step 1535000 ----- CPU = 4319.5270 (sec) ----------------
	-TotEng = -3365.8187 KinEng = 656.5311 Temp = 303.0999
	-PotEng = -4022.3498 E_bond = 0.3255 E_angle = 4.8947
	-E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 741.8463
	-E_coul = 14715.4678 E_long = -19484.9762 Press = -539.2354
	-Volume = 11090.4751
	+ 2 1.09002 1.25252e-06
	+ 4 0.945013 0
	+ 5 1.00001 7.85404e-06
	+ 6 109.47 0.00057546
	+---------------- Step 1535000 ----- CPU = 5127.7885 (sec) ----------------
	+TotEng = -3351.5775 KinEng = 644.1015 Temp = 297.3615
	+PotEng = -3995.6790 E_bond = 1.6708 E_angle = 4.2816
	+E_dihed = 0.4525 E_impro = 0.0000 E_vdwl = 763.4264
	+E_coul = 14758.6350 E_long = -19524.1454 Press = 118.9556
	+Volume = 10936.6528
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 1.08989 7.07889e-06
	- 4 0.944903 0
	- 5 0.999896 8.16019e-06
	- 6 109.47 0.000998153
	----------------- Step 1540000 ----- CPU = 4332.7240 (sec) ----------------
	-TotEng = -3350.8153 KinEng = 653.1609 Temp = 301.5440
	-PotEng = -4003.9762 E_bond = 0.0762 E_angle = 4.1548
	-E_dihed = 0.1306 E_impro = 0.0000 E_vdwl = 748.3097
	-E_coul = 14727.9173 E_long = -19484.5649 Press = -29.6326
	-Volume = 10875.5590
	+ 2 1.09002 4.15956e-06
	+ 4 0.945018 0
	+ 5 1.00002 1.40853e-05
	+ 6 109.47 0.00109654
	+---------------- Step 1540000 ----- CPU = 5145.3100 (sec) ----------------
	+TotEng = -3362.9998 KinEng = 647.7585 Temp = 299.0498
	+PotEng = -4010.7583 E_bond = 1.3513 E_angle = 4.8792
	+E_dihed = 0.1237 E_impro = 0.0000 E_vdwl = 734.0644
	+E_coul = 14774.5022 E_long = -19525.6790 Press = -702.2453
	+Volume = 11021.0540
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 1.08989 2.49806e-06
	- 4 0.944902 0
	- 5 0.999898 9.45714e-06
	- 6 109.47 0.000969082
	----------------- Step 1545000 ----- CPU = 4346.3187 (sec) ----------------
	-TotEng = -3426.8910 KinEng = 646.9044 Temp = 298.6555
	-PotEng = -4073.7954 E_bond = 0.4489 E_angle = 3.5806
	-E_dihed = 0.5169 E_impro = 0.0000 E_vdwl = 740.3276
	-E_coul = 14666.3554 E_long = -19485.0247 Press = -742.4680
	-Volume = 10809.5936
	+ 2 1.09006 8.32345e-07
	+ 4 0.945049 0
	+ 5 1.00005 9.0999e-06
	+ 6 109.47 0.000720017
	+---------------- Step 1545000 ----- CPU = 5162.5978 (sec) ----------------
	+TotEng = -3358.7932 KinEng = 642.7904 Temp = 296.7562
	+PotEng = -4001.5836 E_bond = 0.1292 E_angle = 3.7927
	+E_dihed = 1.1797 E_impro = 0.0000 E_vdwl = 747.0911
	+E_coul = 14770.9703 E_long = -19524.7466 Press = -329.3249
	+Volume = 11005.0271
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 1.09001 1.06221e-06
	- 4 0.945005 0
	- 5 1.00001 4.35357e-06
	- 6 109.47 0.00050585
	----------------- Step 1550000 ----- CPU = 4360.0594 (sec) ----------------
	-TotEng = -3375.5465 KinEng = 639.7946 Temp = 295.3732
	-PotEng = -4015.3412 E_bond = 0.1650 E_angle = 8.2837
	-E_dihed = 0.2848 E_impro = 0.0000 E_vdwl = 772.6284
	-E_coul = 14687.7943 E_long = -19484.4973 Press = -121.7940
	-Volume = 11094.1675
	+ 2 1.08997 1.46462e-06
	+ 4 0.944978 0
	+ 5 0.999977 6.4033e-06
	+ 6 109.47 0.00048735
	+---------------- Step 1550000 ----- CPU = 5179.2508 (sec) ----------------
	+TotEng = -3390.3277 KinEng = 642.5095 Temp = 296.6265
	+PotEng = -4032.8372 E_bond = 1.2013 E_angle = 4.8178
	+E_dihed = 0.2874 E_impro = 0.0000 E_vdwl = 761.1726
	+E_coul = 14722.8741 E_long = -19523.1905 Press = -507.4685
	+Volume = 11036.6356
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 1.08996 2.4582e-06
	- 4 0.944967 0
	- 5 0.999967 1.55349e-05
	- 6 109.47 0.00161768
	----------------- Step 1555000 ----- CPU = 4374.3094 (sec) ----------------
	-TotEng = -3386.2964 KinEng = 669.5724 Temp = 309.1207
	-PotEng = -4055.8688 E_bond = 0.2181 E_angle = 3.6500
	-E_dihed = 0.4039 E_impro = 0.0000 E_vdwl = 810.5271
	-E_coul = 14611.4321 E_long = -19482.1001 Press = 465.2508
	-Volume = 11025.3853
	+ 2 1.09006 1.78344e-06
	+ 4 0.945055 0
	+ 5 1.00006 4.25633e-06
	+ 6 109.47 0.00043191
	+---------------- Step 1555000 ----- CPU = 5196.0466 (sec) ----------------
	+TotEng = -3395.4467 KinEng = 621.3050 Temp = 286.8371
	+PotEng = -4016.7516 E_bond = 0.9199 E_angle = 2.6828
	+E_dihed = 1.2469 E_impro = 0.0000 E_vdwl = 742.6933
	+E_coul = 14759.3219 E_long = -19523.6164 Press = -971.5174
	+Volume = 11215.2933
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 1.09004 1.78702e-06
	- 4 0.945032 0
	- 5 1.00003 9.56501e-06
	- 6 109.47 0.000775996
	----------------- Step 1560000 ----- CPU = 4388.6054 (sec) ----------------
	-TotEng = -3390.2180 KinEng = 640.5475 Temp = 295.7207
	-PotEng = -4030.7655 E_bond = 0.6189 E_angle = 6.5120
	-E_dihed = 1.1969 E_impro = 0.0000 E_vdwl = 803.6369
	-E_coul = 14642.7064 E_long = -19485.4367 Press = 581.5913
	-Volume = 11087.3133
	+ 2 1.08994 1.95625e-07
	+ 4 0.94495 0
	+ 5 0.999948 3.76449e-06
	+ 6 109.47 0.000373303
	+---------------- Step 1560000 ----- CPU = 5213.2564 (sec) ----------------
	+TotEng = -3327.2408 KinEng = 657.6504 Temp = 303.6166
	+PotEng = -3984.8913 E_bond = 0.6571 E_angle = 3.1630
	+E_dihed = 0.0604 E_impro = 0.0000 E_vdwl = 731.5552
	+E_coul = 14801.2480 E_long = -19521.5750 Press = -336.8712
	+Volume = 10893.1580
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 1.09009 2.7112e-07
	- 4 0.945079 0
	- 5 1.00008 4.66534e-06
	- 6 109.47 0.000389739
	----------------- Step 1565000 ----- CPU = 4403.1810 (sec) ----------------
	-TotEng = -3367.5863 KinEng = 649.9478 Temp = 300.0606
	-PotEng = -4017.5341 E_bond = 0.1060 E_angle = 3.3155
	-E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 783.4305
	-E_coul = 14680.9540 E_long = -19485.4338 Press = 158.5872
	-Volume = 11184.7800
	+ 2 1.08992 1.02256e-06
	+ 4 0.944927 0
	+ 5 0.999924 6.46064e-06
	+ 6 109.47 0.000469483
	+---------------- Step 1565000 ----- CPU = 5230.3215 (sec) ----------------
	+TotEng = -3367.1144 KinEng = 636.5265 Temp = 293.8644
	+PotEng = -4003.6409 E_bond = 0.3875 E_angle = 5.3327
	+E_dihed = 0.3803 E_impro = 0.0000 E_vdwl = 742.9999
	+E_coul = 14771.3037 E_long = -19524.0451 Press = -565.0110
	+Volume = 11027.9969
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 1.09004 1.18337e-06
	- 4 0.945038 0
	- 5 1.00004 5.48199e-06
	- 6 109.47 0.000575055
	----------------- Step 1570000 ----- CPU = 4417.9232 (sec) ----------------
	-TotEng = -3446.5063 KinEng = 628.6340 Temp = 290.2206
	-PotEng = -4075.1403 E_bond = 0.1344 E_angle = 2.1526
	-E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 776.3193
	-E_coul = 14631.4863 E_long = -19485.3376 Press = -562.4056
	-Volume = 11003.7716
	+ 2 1.09002 1.08166e-06
	+ 4 0.94502 0
	+ 5 1.00002 4.38946e-06
	+ 6 109.47 0.000485266
	+---------------- Step 1570000 ----- CPU = 5247.4672 (sec) ----------------
	+TotEng = -3410.5421 KinEng = 627.3087 Temp = 289.6088
	+PotEng = -4037.8507 E_bond = 0.1267 E_angle = 4.8651
	+E_dihed = 0.1034 E_impro = 0.0000 E_vdwl = 779.1905
	+E_coul = 14702.9025 E_long = -19525.0390 Press = -139.6470
	+Volume = 11128.1196
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 1.08993 9.30084e-07
	- 4 0.944937 0
	- 5 0.999934 6.35869e-06
	- 6 109.47 0.000531616
	----------------- Step 1575000 ----- CPU = 4431.9996 (sec) ----------------
	-TotEng = -3368.2221 KinEng = 649.6783 Temp = 299.9361
	-PotEng = -4017.9004 E_bond = 0.0537 E_angle = 2.9001
	-E_dihed = 0.2024 E_impro = 0.0000 E_vdwl = 821.9570
	-E_coul = 14638.9059 E_long = -19481.9194 Press = 1054.1584
	-Volume = 10980.4383
	+ 2 1.0899 3.86243e-06
	+ 4 0.944915 0
	+ 5 0.999911 1.28388e-05
	+ 6 109.47 0.00127571
	+---------------- Step 1575000 ----- CPU = 5264.1579 (sec) ----------------
	+TotEng = -3356.0114 KinEng = 657.2858 Temp = 303.4483
	+PotEng = -4013.2972 E_bond = 0.9993 E_angle = 7.2813
	+E_dihed = 0.4740 E_impro = 0.0000 E_vdwl = 771.8218
	+E_coul = 14731.1985 E_long = -19525.0722 Press = 13.1923
	+Volume = 10984.9691
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 1.08993 7.62703e-08
	- 4 0.944938 0
	- 5 0.999935 5.1592e-06
	- 6 109.47 0.000423839
	----------------- Step 1580000 ----- CPU = 4446.2986 (sec) ----------------
	-TotEng = -3358.8665 KinEng = 651.1877 Temp = 300.6330
	-PotEng = -4010.0542 E_bond = 0.5539 E_angle = 5.0118
	-E_dihed = 0.4458 E_impro = 0.0000 E_vdwl = 751.4600
	-E_coul = 14716.7831 E_long = -19484.3088 Press = -341.8885
	-Volume = 11212.8476
	+ 2 1.09008 5.02859e-06
	+ 4 0.945067 0
	+ 5 1.00007 8.28088e-06
	+ 6 109.47 0.00089793
	+---------------- Step 1580000 ----- CPU = 5280.9832 (sec) ----------------
	+TotEng = -3374.9198 KinEng = 676.7103 Temp = 312.4160
	+PotEng = -4051.6301 E_bond = 0.4261 E_angle = 3.0241
	+E_dihed = 0.1661 E_impro = 0.0000 E_vdwl = 786.1752
	+E_coul = 14682.1335 E_long = -19523.5551 Press = 428.2540
	+Volume = 10844.2728
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 1.08998 7.82497e-07
	- 4 0.944984 9.99201e-16
	- 5 0.999984 7.65298e-06
	- 6 109.47 0.000637174
	----------------- Step 1585000 ----- CPU = 4460.8180 (sec) ----------------
	-TotEng = -3348.3174 KinEng = 642.1789 Temp = 296.4739
	-PotEng = -3990.4962 E_bond = 0.3219 E_angle = 3.5328
	-E_dihed = 0.1978 E_impro = 0.0000 E_vdwl = 708.2169
	-E_coul = 14782.2188 E_long = -19484.9845 Press = -1089.9892
	-Volume = 11079.9866
	+ 2 1.08997 6.91658e-07
	+ 4 0.944973 0
	+ 5 0.999972 4.60701e-06
	+ 6 109.47 0.00042018
	+---------------- Step 1585000 ----- CPU = 5297.6672 (sec) ----------------
	+TotEng = -3438.4227 KinEng = 604.1295 Temp = 278.9077
	+PotEng = -4042.5523 E_bond = 0.7282 E_angle = 5.5581
	+E_dihed = 0.3942 E_impro = 0.0000 E_vdwl = 783.2172
	+E_coul = 14694.3293 E_long = -19526.7792 Press = 189.9635
	+Volume = 11008.9009
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 1.08991 6.3535e-07
	- 4 0.944923 0
	- 5 0.999918 6.0078e-06
	- 6 109.47 0.000558382
	----------------- Step 1590000 ----- CPU = 4475.2735 (sec) ----------------
	-TotEng = -3320.5624 KinEng = 683.6486 Temp = 315.6192
	-PotEng = -4004.2110 E_bond = 1.3970 E_angle = 3.6041
	-E_dihed = 0.1779 E_impro = 0.0000 E_vdwl = 768.1485
	-E_coul = 14705.5968 E_long = -19483.1353 Press = -58.8921
	-Volume = 11035.9618
	+ 2 1.09 1.26722e-06
	+ 4 0.944998 0
	+ 5 1 6.19527e-06
	+ 6 109.47 0.000535618
	+---------------- Step 1590000 ----- CPU = 5314.5909 (sec) ----------------
	+TotEng = -3354.7031 KinEng = 659.6526 Temp = 304.5410
	+PotEng = -4014.3558 E_bond = 2.8379 E_angle = 2.2071
	+E_dihed = 1.3174 E_impro = 0.0000 E_vdwl = 727.2415
	+E_coul = 14773.8838 E_long = -19521.8435 Press = -947.4741
	+Volume = 10922.5718
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 1.09009 3.89474e-06
	- 4 0.945076 0
	- 5 1.00008 1.14909e-05
	- 6 109.47 0.001023
	----------------- Step 1595000 ----- CPU = 4490.4624 (sec) ----------------
	-TotEng = -3410.2476 KinEng = 643.2060 Temp = 296.9481
	-PotEng = -4053.4536 E_bond = 0.3820 E_angle = 6.0200
	-E_dihed = 0.8202 E_impro = 0.0000 E_vdwl = 738.2674
	-E_coul = 14686.7096 E_long = -19485.6527 Press = -451.0218
	-Volume = 10895.8762
	+ 2 1.08995 3.42026e-06
	+ 4 0.944959 0
	+ 5 0.999958 1.1182e-05
	+ 6 109.47 0.000860275
	+---------------- Step 1595000 ----- CPU = 5331.3676 (sec) ----------------
	+TotEng = -3327.2330 KinEng = 658.7800 Temp = 304.1381
	+PotEng = -3986.0130 E_bond = 0.7375 E_angle = 2.6507
	+E_dihed = 0.8789 E_impro = 0.0000 E_vdwl = 823.8210
	+E_coul = 14708.0463 E_long = -19522.1474 Press = 1457.8609
	+Volume = 10945.2068
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 1.08994 1.37851e-06
	- 4 0.944948 0
	- 5 0.999946 6.55051e-06
	- 6 109.47 0.000816208
	----------------- Step 1600000 ----- CPU = 4504.6895 (sec) ----------------
	-TotEng = -3424.3526 KinEng = 622.9938 Temp = 287.6167
	-PotEng = -4047.3464 E_bond = 0.3448 E_angle = 4.1607
	-E_dihed = 0.7850 E_impro = 0.0000 E_vdwl = 736.1528
	-E_coul = 14696.2207 E_long = -19485.0104 Press = -669.0743
	-Volume = 10858.3092
	+ 2 1.08991 1.8865e-06
	+ 4 0.94492 0
	+ 5 0.999915 6.50887e-06
	+ 6 109.47 0.00063513
	+---------------- Step 1600000 ----- CPU = 5348.0988 (sec) ----------------
	+TotEng = -3362.1059 KinEng = 673.2056 Temp = 310.7980
	+PotEng = -4035.3115 E_bond = 0.1115 E_angle = 3.8411
	+E_dihed = 0.1050 E_impro = 0.0000 E_vdwl = 794.3375
	+E_coul = 14691.7779 E_long = -19525.4844 Press = 495.0824
	+Volume = 10923.2005
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 1.09002 3.65384e-07
	- 4 0.945016 4.44089e-16
	- 5 1.00002 4.72179e-06
	- 6 109.47 0.000438512
	----------------- Step 1605000 ----- CPU = 4519.0493 (sec) ----------------
	-TotEng = -3352.4191 KinEng = 677.5071 Temp = 312.7839
	-PotEng = -4029.9262 E_bond = 0.5562 E_angle = 4.5979
	-E_dihed = 1.0825 E_impro = 0.0000 E_vdwl = 757.7719
	-E_coul = 14688.6337 E_long = -19482.5684 Press = -273.1740
	-Volume = 10963.9243
	+ 2 1.09005 5.46794e-07
	+ 4 0.945043 0
	+ 5 1.00005 4.90595e-06
	+ 6 109.47 0.000388475
	+---------------- Step 1605000 ----- CPU = 5364.9978 (sec) ----------------
	+TotEng = -3406.6300 KinEng = 639.0330 Temp = 295.0215
	+PotEng = -4045.6630 E_bond = 0.1907 E_angle = 4.5961
	+E_dihed = 1.0320 E_impro = 0.0000 E_vdwl = 741.8368
	+E_coul = 14733.1465 E_long = -19526.4650 Press = -529.2644
	+Volume = 10882.1168
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 1.09015 4.65779e-07
	- 4 0.945127 0
	- 5 1.00014 7.85349e-06
	- 6 109.47 0.000726405
	----------------- Step 1610000 ----- CPU = 4533.2129 (sec) ----------------
	-TotEng = -3441.0322 KinEng = 609.0336 Temp = 281.1717
	-PotEng = -4050.0657 E_bond = 0.7325 E_angle = 5.9405
	-E_dihed = 0.3091 E_impro = 0.0000 E_vdwl = 815.0284
	-E_coul = 14612.7202 E_long = -19484.7964 Press = 879.5780
	-Volume = 10768.9553
	+ 2 1.09005 3.72901e-06
	+ 4 0.945042 0
	+ 5 1.00005 1.15808e-05
	+ 6 109.47 0.000931188
	+---------------- Step 1610000 ----- CPU = 5382.0213 (sec) ----------------
	+TotEng = -3405.9099 KinEng = 616.4286 Temp = 284.5858
	+PotEng = -4022.3385 E_bond = 0.3821 E_angle = 4.0264
	+E_dihed = 1.6349 E_impro = 0.0000 E_vdwl = 791.8577
	+E_coul = 14701.9812 E_long = -19522.2209 Press = 348.2936
	+Volume = 10892.0781
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 1.08999 3.45786e-06
	- 4 0.944994 0
	- 5 0.999994 5.13261e-06
	- 6 109.47 0.000512712
	----------------- Step 1615000 ----- CPU = 4547.5682 (sec) ----------------
	-TotEng = -3388.2928 KinEng = 645.1511 Temp = 297.8461
	-PotEng = -4033.4439 E_bond = 1.2096 E_angle = 4.0083
	-E_dihed = 0.4015 E_impro = 0.0000 E_vdwl = 756.0988
	-E_coul = 14688.3328 E_long = -19483.4949 Press = -234.3416
	-Volume = 10911.5184
	-SHAKE stats (type/ave/delta) on step 1620000
	- 2 1.09001 5.71685e-07
	+ 2 1.09001 1.61704e-06
	4 0.945007 0
	- 5 1.00001 3.68949e-06
	- 6 109.47 0.000380341
	----------------- Step 1620000 ----- CPU = 4562.5767 (sec) ----------------
	-TotEng = -3346.7468 KinEng = 651.8419 Temp = 300.9350
	-PotEng = -3998.5887 E_bond = 0.2746 E_angle = 3.6082
	-E_dihed = 0.3206 E_impro = 0.0000 E_vdwl = 778.7007
	-E_coul = 14704.1388 E_long = -19485.6316 Press = 285.2151
	-Volume = 11073.6968
	+ 5 1.00001 5.62452e-06
	+ 6 109.47 0.000568752
	+---------------- Step 1615000 ----- CPU = 5399.0111 (sec) ----------------
	+TotEng = -3401.2975 KinEng = 657.9103 Temp = 303.7366
	+PotEng = -4059.2078 E_bond = 0.0741 E_angle = 4.5455
	+E_dihed = 0.3989 E_impro = 0.0000 E_vdwl = 794.3534
	+E_coul = 14666.3894 E_long = -19524.9692 Press = 571.2813
	+Volume = 10740.1173
	+SHAKE stats (type/ave/delta) on step 1620000
	+ 2 1.09 3.03691e-06
	+ 4 0.945002 0
	+ 5 1 1.26312e-05
	+ 6 109.47 0.00124639
	+---------------- Step 1620000 ----- CPU = 5416.4374 (sec) ----------------
	+TotEng = -3369.7575 KinEng = 695.7876 Temp = 321.2234
	+PotEng = -4065.5451 E_bond = 1.7240 E_angle = 4.7917
	+E_dihed = 0.2685 E_impro = 0.0000 E_vdwl = 752.0584
	+E_coul = 14700.4363 E_long = -19524.8240 Press = -1060.8924
	+Volume = 11093.0289
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 1.09003 1.54078e-06
	- 4 0.945023 0
	- 5 1.00003 5.94882e-06
	- 6 109.47 0.000509996
	----------------- Step 1625000 ----- CPU = 4576.6169 (sec) ----------------
	-TotEng = -3391.0937 KinEng = 634.9224 Temp = 293.1238
	-PotEng = -4026.0161 E_bond = 0.8395 E_angle = 4.5466
	-E_dihed = 0.6961 E_impro = 0.0000 E_vdwl = 800.4177
	-E_coul = 14650.5885 E_long = -19483.1046 Press = 916.1987
	-Volume = 10887.6187
	+ 2 1.08985 4.99466e-06
	+ 4 0.944869 1.22125e-15
	+ 5 0.999862 1.45381e-05
	+ 6 109.47 0.000809203
	+---------------- Step 1625000 ----- CPU = 5433.4899 (sec) ----------------
	+TotEng = -3413.6027 KinEng = 626.7130 Temp = 289.3338
	+PotEng = -4040.3158 E_bond = 0.2648 E_angle = 4.7642
	+E_dihed = 0.3478 E_impro = 0.0000 E_vdwl = 744.7488
	+E_coul = 14734.5030 E_long = -19524.9443 Press = -1012.4206
	+Volume = 11181.7867
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 1.08999 4.74836e-07
	- 4 0.944991 0
	- 5 0.999992 4.49869e-06
	- 6 109.47 0.000416693
	----------------- Step 1630000 ----- CPU = 4589.1352 (sec) ----------------
	-TotEng = -3387.8827 KinEng = 638.1252 Temp = 294.6024
	-PotEng = -4026.0078 E_bond = 1.3850 E_angle = 3.1747
	-E_dihed = 0.1883 E_impro = 0.0000 E_vdwl = 763.1621
	-E_coul = 14689.6055 E_long = -19483.5235 Press = -3.8045
	-Volume = 11055.2774
	+ 2 1.08994 1.68281e-06
	+ 4 0.944945 0
	+ 5 0.999942 7.1687e-06
	+ 6 109.47 0.000926689
	+---------------- Step 1630000 ----- CPU = 5449.1240 (sec) ----------------
	+TotEng = -3287.0658 KinEng = 685.0932 Temp = 316.2861
	+PotEng = -3972.1590 E_bond = 0.1992 E_angle = 8.9252
	+E_dihed = 0.7381 E_impro = 0.0000 E_vdwl = 802.6962
	+E_coul = 14736.7765 E_long = -19521.4942 Press = 1482.5276
	+Volume = 10690.8868
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 1.08993 9.55493e-07
	- 4 0.944937 0
	- 5 0.999934 1.17006e-05
	- 6 109.47 0.00082881
	----------------- Step 1635000 ----- CPU = 4601.9409 (sec) ----------------
	-TotEng = -3407.7709 KinEng = 624.0918 Temp = 288.1237
	-PotEng = -4031.8627 E_bond = 0.4901 E_angle = 4.4072
	-E_dihed = 1.5260 E_impro = 0.0000 E_vdwl = 787.2248
	-E_coul = 14659.3939 E_long = -19484.9047 Press = 128.6895
	-Volume = 11035.4799
	+ 2 1.08998 2.88605e-06
	+ 4 0.944979 0
	+ 5 0.999978 4.5159e-06
	+ 6 109.47 0.000558727
	+---------------- Step 1635000 ----- CPU = 5465.3832 (sec) ----------------
	+TotEng = -3322.8791 KinEng = 671.9104 Temp = 310.2000
	+PotEng = -3994.7894 E_bond = 0.3908 E_angle = 4.9589
	+E_dihed = 0.4384 E_impro = 0.0000 E_vdwl = 712.1860
	+E_coul = 14809.4508 E_long = -19522.2143 Press = -798.0595
	+Volume = 10999.6759
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 1.09007 1.14824e-06
	- 4 0.945063 0
	- 5 1.00007 5.40019e-06
	- 6 109.47 0.000516646
	----------------- Step 1640000 ----- CPU = 4615.0194 (sec) ----------------
	-TotEng = -3364.6877 KinEng = 647.9899 Temp = 299.1567
	-PotEng = -4012.6775 E_bond = 0.9064 E_angle = 3.6114
	-E_dihed = 1.2811 E_impro = 0.0000 E_vdwl = 753.1018
	-E_coul = 14711.5626 E_long = -19483.1409 Press = -55.8222
	-Volume = 10824.6012
	+ 2 1.09 5.77212e-07
	+ 4 0.944996 0
	+ 5 0.999997 5.22214e-06
	+ 6 109.47 0.000497304
	+---------------- Step 1640000 ----- CPU = 5480.3670 (sec) ----------------
	+TotEng = -3299.2479 KinEng = 652.7235 Temp = 301.3420
	+PotEng = -3951.9714 E_bond = 0.7562 E_angle = 3.7898
	+E_dihed = 1.2925 E_impro = 0.0000 E_vdwl = 763.9819
	+E_coul = 14803.3547 E_long = -19525.1465 Press = 485.9821
	+Volume = 10969.8067
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 1.08985 2.93753e-06
	- 4 0.944868 0
	- 5 0.999862 7.81539e-06
	- 6 109.47 0.000676123
	----------------- Step 1645000 ----- CPU = 4628.3376 (sec) ----------------
	-TotEng = -3385.2875 KinEng = 639.8654 Temp = 295.4058
	-PotEng = -4025.1529 E_bond = 0.9746 E_angle = 4.6276
	-E_dihed = 0.7796 E_impro = 0.0000 E_vdwl = 756.3702
	-E_coul = 14696.9007 E_long = -19484.8057 Press = -241.2167
	-Volume = 11004.7811
	+ 2 1.08991 7.17793e-07
	+ 4 0.944925 0
	+ 5 0.999922 7.21113e-06
	+ 6 109.47 0.000772455
	+---------------- Step 1645000 ----- CPU = 5495.4095 (sec) ----------------
	+TotEng = -3323.4680 KinEng = 654.8769 Temp = 302.3362
	+PotEng = -3978.3448 E_bond = 0.7367 E_angle = 3.5639
	+E_dihed = 2.3282 E_impro = 0.0000 E_vdwl = 793.6189
	+E_coul = 14743.5798 E_long = -19522.1723 Press = 792.5543
	+Volume = 10988.5216
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 1.08998 7.16787e-07
	- 4 0.94498 0
	- 5 0.99998 4.89263e-06
	- 6 109.47 0.000450193
	----------------- Step 1650000 ----- CPU = 4641.6785 (sec) ----------------
	-TotEng = -3334.0564 KinEng = 685.5348 Temp = 316.4900
	-PotEng = -4019.5912 E_bond = 0.4235 E_angle = 3.6325
	-E_dihed = 1.1705 E_impro = 0.0000 E_vdwl = 788.6772
	-E_coul = 14670.2178 E_long = -19483.7126 Press = 584.8468
	-Volume = 10945.6185
	+ 2 1.09009 3.69384e-06
	+ 4 0.945073 0
	+ 5 1.00009 1.60627e-05
	+ 6 109.47 0.00133265
	+---------------- Step 1650000 ----- CPU = 5510.6825 (sec) ----------------
	+TotEng = -3416.3779 KinEng = 629.8822 Temp = 290.7969
	+PotEng = -4046.2601 E_bond = 0.4683 E_angle = 5.4620
	+E_dihed = 0.4284 E_impro = 0.0000 E_vdwl = 799.0424
	+E_coul = 14672.5595 E_long = -19524.2208 Press = 476.2828
	+Volume = 11001.1424
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 1.09 5.47194e-07
	- 4 0.944997 0
	- 5 0.999997 4.08123e-06
	- 6 109.47 0.000382061
	----------------- Step 1655000 ----- CPU = 4655.8775 (sec) ----------------
	-TotEng = -3413.1949 KinEng = 667.8604 Temp = 308.3303
	-PotEng = -4081.0553 E_bond = 0.0169 E_angle = 3.2505
	-E_dihed = 0.7321 E_impro = 0.0000 E_vdwl = 785.1410
	-E_coul = 14614.7520 E_long = -19484.9479 Press = 64.7457
	-Volume = 10951.5436
	+ 2 1.09003 2.81705e-07
	+ 4 0.94503 0
	+ 5 1.00003 3.97376e-06
	+ 6 109.47 0.000372311
	+---------------- Step 1655000 ----- CPU = 5527.3239 (sec) ----------------
	+TotEng = -3389.5788 KinEng = 651.5151 Temp = 300.7841
	+PotEng = -4041.0939 E_bond = 0.0512 E_angle = 4.4774
	+E_dihed = 1.9088 E_impro = 0.0000 E_vdwl = 735.8188
	+E_coul = 14741.2035 E_long = -19524.5535 Press = -887.0044
	+Volume = 11164.7355
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 1.08994 2.89273e-07
	- 4 0.944947 8.88178e-16
	- 5 0.999944 4.20528e-06
	- 6 109.47 0.000388057
	----------------- Step 1660000 ----- CPU = 4670.5209 (sec) ----------------
	-TotEng = -3357.2710 KinEng = 661.1544 Temp = 305.2343
	-PotEng = -4018.4254 E_bond = 0.0237 E_angle = 2.8703
	-E_dihed = 0.0480 E_impro = 0.0000 E_vdwl = 770.9074
	-E_coul = 14689.6606 E_long = -19481.9354 Press = -182.3074
	-Volume = 11181.2800
	+ 2 1.08999 1.89659e-06
	+ 4 0.944987 0
	+ 5 0.999987 5.04935e-06
	+ 6 109.47 0.000502659
	+---------------- Step 1660000 ----- CPU = 5544.0032 (sec) ----------------
	+TotEng = -3351.3195 KinEng = 647.5234 Temp = 298.9413
	+PotEng = -3998.8429 E_bond = 0.6466 E_angle = 3.1254
	+E_dihed = 0.3944 E_impro = 0.0000 E_vdwl = 771.0963
	+E_coul = 14753.1961 E_long = -19527.3015 Press = 108.0568
	+Volume = 11175.5936
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 1.08997 3.17595e-07
	- 4 0.944972 0
	- 5 0.999971 4.47599e-06
	- 6 109.47 0.00040005
	----------------- Step 1665000 ----- CPU = 4684.8228 (sec) ----------------
	-TotEng = -3290.8238 KinEng = 682.5859 Temp = 315.1286
	-PotEng = -3973.4097 E_bond = 1.4645 E_angle = 2.5331
	-E_dihed = 0.3633 E_impro = 0.0000 E_vdwl = 739.0573
	-E_coul = 14765.4604 E_long = -19482.2883 Press = -192.7363
	-Volume = 11144.8678
	+ 2 1.09004 6.92594e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.61998e-06
	+ 6 109.47 0.000430491
	+---------------- Step 1665000 ----- CPU = 5560.8003 (sec) ----------------
	+TotEng = -3391.0318 KinEng = 670.3714 Temp = 309.4895
	+PotEng = -4061.4032 E_bond = 0.1540 E_angle = 4.0766
	+E_dihed = 2.1187 E_impro = 0.0000 E_vdwl = 786.2917
	+E_coul = 14671.2437 E_long = -19525.2879 Press = 282.1795
	+Volume = 10853.4253
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 1.09005 1.61569e-06
	- 4 0.945046 0
	- 5 1.00005 8.28858e-06
	- 6 109.47 0.000686149
	----------------- Step 1670000 ----- CPU = 4699.1131 (sec) ----------------
	-TotEng = -3338.4065 KinEng = 653.5396 Temp = 301.7188
	-PotEng = -3991.9462 E_bond = 0.1518 E_angle = 2.3562
	-E_dihed = 0.3791 E_impro = 0.0000 E_vdwl = 754.8605
	-E_coul = 14732.7344 E_long = -19482.4282 Press = 38.9052
	-Volume = 10891.9910
	+ 2 1.08994 2.264e-06
	+ 4 0.944948 0
	+ 5 0.999945 7.9858e-06
	+ 6 109.47 0.000803941
	+---------------- Step 1670000 ----- CPU = 5578.0717 (sec) ----------------
	+TotEng = -3373.4750 KinEng = 643.8760 Temp = 297.2574
	+PotEng = -4017.3511 E_bond = 1.6373 E_angle = 3.6387
	+E_dihed = 1.5747 E_impro = 0.0000 E_vdwl = 718.7472
	+E_coul = 14779.1276 E_long = -19522.0766 Press = -760.7455
	+Volume = 11040.5400
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 1.09007 5.0485e-07
	- 4 0.945056 0
	- 5 1.00006 4.88526e-06
	- 6 109.47 0.000408561
	----------------- Step 1675000 ----- CPU = 4713.4124 (sec) ----------------
	-TotEng = -3374.5567 KinEng = 655.1773 Temp = 302.4749
	-PotEng = -4029.7340 E_bond = 0.0156 E_angle = 2.5254
	-E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 757.8761
	-E_coul = 14692.8803 E_long = -19483.1818 Press = -204.3362
	-Volume = 10907.9842
	+ 2 1.08992 3.14603e-06
	+ 4 0.944935 0
	+ 5 0.999931 7.92925e-06
	+ 6 109.47 0.000980641
	+---------------- Step 1675000 ----- CPU = 5595.2769 (sec) ----------------
	+TotEng = -3351.7084 KinEng = 662.9804 Temp = 306.0773
	+PotEng = -4014.6887 E_bond = 0.3881 E_angle = 6.1973
	+E_dihed = 0.1200 E_impro = 0.0000 E_vdwl = 740.9644
	+E_coul = 14764.5034 E_long = -19526.8620 Press = -927.9136
	+Volume = 11360.0837
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 1.09004 1.35359e-06
	- 4 0.945034 0
	- 5 1.00004 1.11494e-05
	- 6 109.47 0.000898199
	----------------- Step 1680000 ----- CPU = 4728.1776 (sec) ----------------
	-TotEng = -3431.1366 KinEng = 630.2430 Temp = 290.9635
	-PotEng = -4061.3797 E_bond = 0.5950 E_angle = 2.8306
	-E_dihed = 0.6062 E_impro = 0.0000 E_vdwl = 744.1418
	-E_coul = 14674.3642 E_long = -19483.9175 Press = -743.6477
	-Volume = 10996.6540
	+ 2 1.0899 8.03754e-06
	+ 4 0.944921 0
	+ 5 0.999909 1.49938e-05
	+ 6 109.47 0.00150115
	+---------------- Step 1680000 ----- CPU = 5612.5109 (sec) ----------------
	+TotEng = -3364.9295 KinEng = 673.3305 Temp = 310.8556
	+PotEng = -4038.2599 E_bond = 0.4440 E_angle = 4.7299
	+E_dihed = 0.4461 E_impro = 0.0000 E_vdwl = 776.9534
	+E_coul = 14706.5830 E_long = -19527.4162 Press = 494.1517
	+Volume = 10761.4015
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 1.09008 1.9434e-06
	- 4 0.945069 0
	- 5 1.00007 9.83064e-06
	- 6 109.47 0.000865948
	----------------- Step 1685000 ----- CPU = 4743.1760 (sec) ----------------
	-TotEng = -3374.6342 KinEng = 654.4120 Temp = 302.1215
	-PotEng = -4029.0462 E_bond = 0.4666 E_angle = 3.5082
	-E_dihed = 0.2306 E_impro = 0.0000 E_vdwl = 801.9791
	-E_coul = 14649.4043 E_long = -19484.6350 Press = 1006.8516
	-Volume = 10847.8652
	+ 2 1.08996 6.92927e-07
	+ 4 0.944968 0
	+ 5 0.999967 5.05891e-06
	+ 6 109.47 0.000604083
	+---------------- Step 1685000 ----- CPU = 5629.8371 (sec) ----------------
	+TotEng = -3370.5690 KinEng = 640.1148 Temp = 295.5210
	+PotEng = -4010.6838 E_bond = 0.6224 E_angle = 3.8300
	+E_dihed = 1.3953 E_impro = 0.0000 E_vdwl = 775.5318
	+E_coul = 14734.0906 E_long = -19526.1540 Press = 266.0336
	+Volume = 10970.2124
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 1.09005 2.14586e-06
	- 4 0.945046 0
	- 5 1.00005 9.05906e-06
	- 6 109.47 0.000812761
	----------------- Step 1690000 ----- CPU = 4758.1600 (sec) ----------------
	-TotEng = -3368.9430 KinEng = 664.2007 Temp = 306.6407
	-PotEng = -4033.1437 E_bond = 0.0652 E_angle = 3.3726
	-E_dihed = 0.3019 E_impro = 0.0000 E_vdwl = 819.4524
	-E_coul = 14629.1042 E_long = -19485.4400 Press = 1310.2237
	-Volume = 10764.5877
	+ 2 1.08988 9.79175e-08
	+ 4 0.944898 0
	+ 5 0.999893 3.8306e-06
	+ 6 109.47 0.000342142
	+---------------- Step 1690000 ----- CPU = 5647.1549 (sec) ----------------
	+TotEng = -3363.0318 KinEng = 664.5689 Temp = 306.8107
	+PotEng = -4027.6007 E_bond = 0.0293 E_angle = 3.5506
	+E_dihed = 1.4166 E_impro = 0.0000 E_vdwl = 746.4471
	+E_coul = 14745.1332 E_long = -19524.1776 Press = -324.4214
	+Volume = 11006.1469
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 1.08993 3.00226e-07
	- 4 0.944937 0
	- 5 0.999934 4.55749e-06
	- 6 109.47 0.000426749
	----------------- Step 1695000 ----- CPU = 4772.6523 (sec) ----------------
	-TotEng = -3363.0720 KinEng = 636.0498 Temp = 293.6443
	-PotEng = -3999.1217 E_bond = 0.3613 E_angle = 2.1938
	-E_dihed = 0.1694 E_impro = 0.0000 E_vdwl = 776.3813
	-E_coul = 14703.8016 E_long = -19482.0290 Press = 801.7068
	-Volume = 10743.1212
	+ 2 1.09005 7.50785e-08
	+ 4 0.945041 0
	+ 5 1.00004 3.99856e-06
	+ 6 109.47 0.000382041
	+---------------- Step 1695000 ----- CPU = 5664.6965 (sec) ----------------
	+TotEng = -3429.2771 KinEng = 622.1167 Temp = 287.2118
	+PotEng = -4051.3938 E_bond = 0.7280 E_angle = 4.4142
	+E_dihed = 1.2654 E_impro = 0.0000 E_vdwl = 761.1489
	+E_coul = 14705.0403 E_long = -19523.9906 Press = -411.5959
	+Volume = 10977.5415
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 1.08996 1.90008e-06
	- 4 0.944968 1.33227e-15
	- 5 0.999967 8.07191e-06
	- 6 109.47 0.000588719
	----------------- Step 1700000 ----- CPU = 4787.2561 (sec) ----------------
	-TotEng = -3443.7704 KinEng = 642.7373 Temp = 296.7317
	-PotEng = -4086.5077 E_bond = 1.1723 E_angle = 3.3485
	-E_dihed = 0.4445 E_impro = 0.0000 E_vdwl = 817.1433
	-E_coul = 14577.6445 E_long = -19486.2608 Press = 454.2840
	-Volume = 10969.3904
	+ 2 1.08997 2.49369e-07
	+ 4 0.944977 0
	+ 5 0.999977 3.79408e-06
	+ 6 109.47 0.000383079
	+---------------- Step 1700000 ----- CPU = 5682.0685 (sec) ----------------
	+TotEng = -3371.5811 KinEng = 662.3547 Temp = 305.7885
	+PotEng = -4033.9359 E_bond = 0.1986 E_angle = 1.7052
	+E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 745.5082
	+E_coul = 14740.9107 E_long = -19522.5013 Press = -695.1474
	+Volume = 11084.0472
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 1.09009 1.83098e-07
	- 4 0.945082 0
	- 5 1.00009 4.28945e-06
	- 6 109.47 0.000384365
	----------------- Step 1705000 ----- CPU = 4801.6815 (sec) ----------------
	-TotEng = -3365.3962 KinEng = 662.2834 Temp = 305.7555
	-PotEng = -4027.6796 E_bond = 0.9708 E_angle = 3.5459
	-E_dihed = 1.5119 E_impro = 0.0000 E_vdwl = 752.8457
	-E_coul = 14700.0511 E_long = -19486.6051 Press = -282.8540
	-Volume = 11008.8099
	+ 2 1.09005 4.38484e-06
	+ 4 0.945046 1.55431e-15
	+ 5 1.00005 1.06519e-05
	+ 6 109.47 0.00133653
	+---------------- Step 1705000 ----- CPU = 5699.3442 (sec) ----------------
	+TotEng = -3370.3928 KinEng = 652.8011 Temp = 301.3778
	+PotEng = -4023.1939 E_bond = 0.3503 E_angle = 4.3077
	+E_dihed = 0.7267 E_impro = 0.0000 E_vdwl = 788.9702
	+E_coul = 14705.8491 E_long = -19523.3979 Press = 392.9253
	+Volume = 10966.9251
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 1.09007 1.29402e-06
	- 4 0.94506 0
	- 5 1.00006 5.00246e-06
	- 6 109.47 0.000577373
	----------------- Step 1710000 ----- CPU = 4815.7047 (sec) ----------------
	-TotEng = -3307.5979 KinEng = 709.7710 Temp = 327.6791
	-PotEng = -4017.3689 E_bond = 0.3142 E_angle = 2.4658
	-E_dihed = 1.5972 E_impro = 0.0000 E_vdwl = 713.9816
	-E_coul = 14746.4590 E_long = -19482.1867 Press = -1348.2595
	-Volume = 11220.1502
	+ 2 1.09006 5.85836e-07
	+ 4 0.945051 0
	+ 5 1.00005 4.44423e-06
	+ 6 109.47 0.000396605
	+---------------- Step 1710000 ----- CPU = 5716.8868 (sec) ----------------
	+TotEng = -3375.8215 KinEng = 647.7355 Temp = 299.0392
	+PotEng = -4023.5570 E_bond = 0.3196 E_angle = 3.3112
	+E_dihed = 0.3556 E_impro = 0.0000 E_vdwl = 780.5184
	+E_coul = 14715.8097 E_long = -19523.8714 Press = 126.8364
	+Volume = 11174.8968
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 1.08994 1.0393e-05
	- 4 0.944951 0
	- 5 0.99995 2.02057e-05
	- 6 109.47 0.00188521
	----------------- Step 1715000 ----- CPU = 4829.3629 (sec) ----------------
	-TotEng = -3324.5831 KinEng = 653.3563 Temp = 301.6342
	-PotEng = -3977.9394 E_bond = 0.9107 E_angle = 2.6928
	-E_dihed = 0.2071 E_impro = 0.0000 E_vdwl = 734.1723
	-E_coul = 14767.8385 E_long = -19483.7607 Press = -103.5392
	-Volume = 11078.2568
	+ 2 1.08994 1.52153e-06
	+ 4 0.944947 0
	+ 5 0.999945 7.4658e-06
	+ 6 109.47 0.000614895
	+---------------- Step 1715000 ----- CPU = 5734.7024 (sec) ----------------
	+TotEng = -3372.8558 KinEng = 627.3177 Temp = 289.6130
	+PotEng = -4000.1736 E_bond = 0.3705 E_angle = 3.2543
	+E_dihed = 1.1962 E_impro = 0.0000 E_vdwl = 759.1016
	+E_coul = 14761.4436 E_long = -19525.5397 Press = -153.3399
	+Volume = 11052.4014
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 1.08997 1.39305e-06
	- 4 0.944975 0
	- 5 0.999974 7.80768e-06
	- 6 109.47 0.000712235
	----------------- Step 1720000 ----- CPU = 4843.6659 (sec) ----------------
	-TotEng = -3358.3401 KinEng = 677.8032 Temp = 312.9206
	-PotEng = -4036.1433 E_bond = 0.7141 E_angle = 4.7043
	-E_dihed = 1.1353 E_impro = 0.0000 E_vdwl = 739.3786
	-E_coul = 14700.6051 E_long = -19482.6807 Press = -794.2820
	-Volume = 11191.7514
	+ 2 1.08999 2.08567e-08
	+ 4 0.944987 0
	+ 5 0.999987 3.4224e-06
	+ 6 109.47 0.000362509
	+---------------- Step 1720000 ----- CPU = 5751.9258 (sec) ----------------
	+TotEng = -3405.0158 KinEng = 647.4954 Temp = 298.9284
	+PotEng = -4052.5112 E_bond = 1.2228 E_angle = 1.8037
	+E_dihed = 0.4723 E_impro = 0.0000 E_vdwl = 797.5006
	+E_coul = 14670.7517 E_long = -19524.2624 Press = 380.4806
	+Volume = 11090.8893
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 1.09018 5.52202e-08
	- 4 0.945158 1.77636e-15
	- 5 1.00017 3.86768e-06
	- 6 109.47 0.000394834
	----------------- Step 1725000 ----- CPU = 4857.3895 (sec) ----------------
	-TotEng = -3305.6746 KinEng = 661.0525 Temp = 305.1873
	-PotEng = -3966.7270 E_bond = 0.2571 E_angle = 4.2582
	-E_dihed = 0.4244 E_impro = 0.0000 E_vdwl = 689.4273
	-E_coul = 14823.3615 E_long = -19484.4555 Press = -884.4486
	-Volume = 10916.4613
	+ 2 1.09007 1.1969e-06
	+ 4 0.94506 0
	+ 5 1.00006 5.39593e-06
	+ 6 109.47 0.000429917
	+---------------- Step 1725000 ----- CPU = 5769.0958 (sec) ----------------
	+TotEng = -3394.8166 KinEng = 608.3815 Temp = 280.8707
	+PotEng = -4003.1981 E_bond = 0.4693 E_angle = 3.6172
	+E_dihed = 2.2945 E_impro = 0.0000 E_vdwl = 729.6664
	+E_coul = 14787.6302 E_long = -19526.8757 Press = -826.7450
	+Volume = 11082.2776
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 1.08993 7.55133e-07
	- 4 0.94494 0
	- 5 0.999937 5.28588e-06
	- 6 109.47 0.000490189
	----------------- Step 1730000 ----- CPU = 4871.7697 (sec) ----------------
	-TotEng = -3363.1201 KinEng = 653.2361 Temp = 301.5787
	-PotEng = -4016.3562 E_bond = 0.0002 E_angle = 3.1566
	-E_dihed = 0.1098 E_impro = 0.0000 E_vdwl = 719.0189
	-E_coul = 14745.5786 E_long = -19484.2203 Press = -1282.4724
	-Volume = 11306.0787
	+ 2 1.09007 5.55337e-07
	+ 4 0.945057 0
	+ 5 1.00006 5.18106e-06
	+ 6 109.47 0.000438413
	+---------------- Step 1730000 ----- CPU = 5786.7434 (sec) ----------------
	+TotEng = -3345.6922 KinEng = 673.0779 Temp = 310.7390
	+PotEng = -4018.7701 E_bond = 0.0170 E_angle = 2.9496
	+E_dihed = 1.8820 E_impro = 0.0000 E_vdwl = 779.9095
	+E_coul = 14719.4188 E_long = -19522.9471 Press = 265.7635
	+Volume = 11095.0362
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 1.09003 1.35639e-06
	- 4 0.945025 0
	- 5 1.00003 7.05167e-06
	- 6 109.47 0.000765068
	----------------- Step 1735000 ----- CPU = 4885.8341 (sec) ----------------
	-TotEng = -3447.3306 KinEng = 637.6378 Temp = 294.3775
	-PotEng = -4084.9685 E_bond = 0.0454 E_angle = 2.2345
	-E_dihed = 0.2267 E_impro = 0.0000 E_vdwl = 836.7541
	-E_coul = 14560.4366 E_long = -19484.6657 Press = 1069.1113
	-Volume = 10809.4175
	+ 2 1.09002 7.13017e-07
	+ 4 0.945017 0
	+ 5 1.00002 4.89565e-06
	+ 6 109.47 0.000427731
	+---------------- Step 1735000 ----- CPU = 5803.8960 (sec) ----------------
	+TotEng = -3412.6192 KinEng = 642.8459 Temp = 296.7818
	+PotEng = -4055.4651 E_bond = 0.2898 E_angle = 1.2609
	+E_dihed = 0.2632 E_impro = 0.0000 E_vdwl = 744.7620
	+E_coul = 14723.5169 E_long = -19525.5579 Press = -515.5188
	+Volume = 10850.0710
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 1.09003 5.04354e-07
	- 4 0.945025 0
	- 5 1.00003 7.5043e-06
	- 6 109.47 0.00055039
	----------------- Step 1740000 ----- CPU = 4899.9543 (sec) ----------------
	-TotEng = -3324.2021 KinEng = 673.8286 Temp = 311.0856
	-PotEng = -3998.0307 E_bond = 0.3475 E_angle = 3.0122
	-E_dihed = 0.0790 E_impro = 0.0000 E_vdwl = 728.0557
	-E_coul = 14753.8096 E_long = -19483.3348 Press = -681.5370
	-Volume = 11119.7568
	+ 2 1.08998 6.74883e-07
	+ 4 0.944981 0
	+ 5 0.999981 4.97946e-06
	+ 6 109.47 0.000417789
	+---------------- Step 1740000 ----- CPU = 5820.8621 (sec) ----------------
	+TotEng = -3337.6825 KinEng = 666.8258 Temp = 307.8526
	+PotEng = -4004.5083 E_bond = 0.0918 E_angle = 6.5500
	+E_dihed = 0.2300 E_impro = 0.0000 E_vdwl = 751.2758
	+E_coul = 14760.8731 E_long = -19523.5290 Press = -403.4663
	+Volume = 11129.0868
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 1.09003 4.4652e-07
	- 4 0.945023 1.11022e-15
	- 5 1.00002 6.01128e-06
	- 6 109.47 0.000512591
	----------------- Step 1745000 ----- CPU = 4914.1208 (sec) ----------------
	-TotEng = -3466.1167 KinEng = 626.9917 Temp = 289.4624
	-PotEng = -4093.1083 E_bond = 1.4402 E_angle = 5.2444
	-E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 789.5359
	-E_coul = 14595.1676 E_long = -19484.8790 Press = -21.5636
	-Volume = 10751.4768
	+ 2 1.08996 2.18468e-06
	+ 4 0.944962 0
	+ 5 0.99996 1.08054e-05
	+ 6 109.47 0.000862749
	+---------------- Step 1745000 ----- CPU = 5838.0489 (sec) ----------------
	+TotEng = -3350.5869 KinEng = 662.1251 Temp = 305.6825
	+PotEng = -4012.7120 E_bond = 1.4110 E_angle = 3.3422
	+E_dihed = 0.3032 E_impro = 0.0000 E_vdwl = 738.7426
	+E_coul = 14768.4610 E_long = -19524.9720 Press = -342.8109
	+Volume = 11010.4970
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 1.08997 6.53326e-07
	- 4 0.944973 1.77636e-15
	- 5 0.999972 4.15134e-06
	- 6 109.47 0.000491841
	----------------- Step 1750000 ----- CPU = 4928.0359 (sec) ----------------
	-TotEng = -3403.2258 KinEng = 634.7765 Temp = 293.0564
	-PotEng = -4038.0023 E_bond = 0.5661 E_angle = 2.3251
	-E_dihed = 0.9613 E_impro = 0.0000 E_vdwl = 705.5769
	-E_coul = 14736.6260 E_long = -19484.0577 Press = -1304.6006
	-Volume = 10920.4761
	+ 2 1.08998 1.07232e-06
	+ 4 0.94498 0
	+ 5 0.99998 5.36437e-06
	+ 6 109.47 0.000398183
	+---------------- Step 1750000 ----- CPU = 5855.0443 (sec) ----------------
	+TotEng = -3390.3861 KinEng = 636.3913 Temp = 293.8020
	+PotEng = -4026.7775 E_bond = 0.2764 E_angle = 6.5601
	+E_dihed = 1.0847 E_impro = 0.0000 E_vdwl = 797.2547
	+E_coul = 14690.7782 E_long = -19522.7315 Press = 25.7329
	+Volume = 11221.9288
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 1.09006 3.61361e-07
	- 4 0.945052 6.66134e-16
	- 5 1.00006 7.20972e-06
	- 6 109.47 0.0004777
	----------------- Step 1755000 ----- CPU = 4942.1293 (sec) ----------------
	-TotEng = -3336.8316 KinEng = 644.5558 Temp = 297.5712
	-PotEng = -3981.3874 E_bond = 0.6125 E_angle = 3.4543
	-E_dihed = 0.4080 E_impro = 0.0000 E_vdwl = 765.9356
	-E_coul = 14733.9585 E_long = -19485.7562 Press = 445.1887
	-Volume = 10906.7937
	+ 2 1.08998 3.27564e-06
	+ 4 0.944985 0
	+ 5 0.999986 9.89407e-06
	+ 6 109.47 0.00101617
	+---------------- Step 1755000 ----- CPU = 5870.7200 (sec) ----------------
	+TotEng = -3350.7354 KinEng = 644.7670 Temp = 297.6688
	+PotEng = -3995.5024 E_bond = 1.3403 E_angle = 2.9561
	+E_dihed = 1.1423 E_impro = 0.0000 E_vdwl = 737.6364
	+E_coul = 14785.1052 E_long = -19523.6828 Press = -530.7997
	+Volume = 11044.7354
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 1.09015 9.38882e-06
	- 4 0.945132 0
	- 5 1.00014 1.60403e-05
	- 6 109.47 0.00148918
	----------------- Step 1760000 ----- CPU = 4955.2013 (sec) ----------------
	-TotEng = -3369.8868 KinEng = 652.6754 Temp = 301.3198
	-PotEng = -4022.5623 E_bond = 0.0122 E_angle = 2.0400
	-E_dihed = 0.0557 E_impro = 0.0000 E_vdwl = 714.2931
	-E_coul = 14745.5074 E_long = -19484.4706 Press = -972.9988
	-Volume = 10928.6546
	+ 2 1.09 1.03363e-06
	+ 4 0.945 0
	+ 5 1 7.95514e-06
	+ 6 109.47 0.000463175
	+---------------- Step 1760000 ----- CPU = 5887.4821 (sec) ----------------
	+TotEng = -3361.1708 KinEng = 652.3119 Temp = 301.1520
	+PotEng = -4013.4826 E_bond = 0.0936 E_angle = 3.2126
	+E_dihed = 0.2051 E_impro = 0.0000 E_vdwl = 761.9970
	+E_coul = 14743.4253 E_long = -19522.4163 Press = -67.9460
	+Volume = 11099.2328
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 1.09009 5.44531e-07
	- 4 0.945074 0
	- 5 1.00008 4.86155e-06
	- 6 109.47 0.000404954
	----------------- Step 1765000 ----- CPU = 4968.2178 (sec) ----------------
	-TotEng = -3379.1406 KinEng = 672.6396 Temp = 310.5367
	-PotEng = -4051.7801 E_bond = 0.3176 E_angle = 2.2716
	-E_dihed = 0.2049 E_impro = 0.0000 E_vdwl = 806.4285
	-E_coul = 14623.0452 E_long = -19484.0480 Press = 714.5387
	-Volume = 10851.6046
	+ 2 1.08986 1.47907e-06
	+ 4 0.944874 0
	+ 5 0.999869 8.19804e-06
	+ 6 109.47 0.000679884
	+---------------- Step 1765000 ----- CPU = 5902.9559 (sec) ----------------
	+TotEng = -3322.2848 KinEng = 646.8125 Temp = 298.6131
	+PotEng = -3969.0972 E_bond = 2.0168 E_angle = 2.3042
	+E_dihed = 1.2619 E_impro = 0.0000 E_vdwl = 734.7845
	+E_coul = 14816.3058 E_long = -19525.7704 Press = -533.6088
	+Volume = 11140.1593
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 1.09008 7.06844e-07
	- 4 0.945073 0
	- 5 1.00008 6.56054e-06
	- 6 109.47 0.000711405
	----------------- Step 1770000 ----- CPU = 4981.9744 (sec) ----------------
	-TotEng = -3380.1217 KinEng = 638.4754 Temp = 294.7641
	-PotEng = -4018.5971 E_bond = 0.1659 E_angle = 3.2386
	-E_dihed = 0.2321 E_impro = 0.0000 E_vdwl = 742.0700
	-E_coul = 14723.1229 E_long = -19487.4266 Press = 188.9520
	-Volume = 10651.2404
	+ 2 1.08987 9.44985e-08
	+ 4 0.944888 0
	+ 5 0.999883 4.22915e-06
	+ 6 109.47 0.000357353
	+---------------- Step 1770000 ----- CPU = 5918.4550 (sec) ----------------
	+TotEng = -3391.9206 KinEng = 650.7205 Temp = 300.4173
	+PotEng = -4042.6410 E_bond = 0.0640 E_angle = 6.7248
	+E_dihed = 0.6207 E_impro = 0.0000 E_vdwl = 848.2435
	+E_coul = 14626.9865 E_long = -19525.2805 Press = 1391.1765
	+Volume = 11022.2376
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 1.09 1.85589e-07
	- 4 0.945003 0
	- 5 1 3.86163e-06
	- 6 109.47 0.000368043
	----------------- Step 1775000 ----- CPU = 4995.4360 (sec) ----------------
	-TotEng = -3454.3140 KinEng = 611.3817 Temp = 282.2558
	-PotEng = -4065.6957 E_bond = 0.3248 E_angle = 3.2058
	-E_dihed = 0.0936 E_impro = 0.0000 E_vdwl = 754.9322
	-E_coul = 14660.9396 E_long = -19485.1916 Press = -791.5988
	-Volume = 11134.6055
	+ 2 1.09004 1.11338e-06
	+ 4 0.945037 0
	+ 5 1.00004 8.09155e-06
	+ 6 109.47 0.00057272
	+---------------- Step 1775000 ----- CPU = 5934.5252 (sec) ----------------
	+TotEng = -3391.9481 KinEng = 662.7211 Temp = 305.9576
	+PotEng = -4054.6693 E_bond = 0.0517 E_angle = 2.0098
	+E_dihed = 0.1310 E_impro = 0.0000 E_vdwl = 767.7612
	+E_coul = 14699.2673 E_long = -19523.8902 Press = -286.1033
	+Volume = 10932.3064
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 1.09 8.18844e-07
	- 4 0.944999 0
	- 5 1 5.20553e-06
	- 6 109.47 0.000421997
	----------------- Step 1780000 ----- CPU = 5009.4549 (sec) ----------------
	-TotEng = -3339.9748 KinEng = 656.7673 Temp = 303.2089
	-PotEng = -3996.7421 E_bond = 0.5133 E_angle = 1.8292
	-E_dihed = 1.1531 E_impro = 0.0000 E_vdwl = 757.0002
	-E_coul = 14727.8233 E_long = -19485.0612 Press = 366.9222
	-Volume = 10771.5830
	+ 2 1.08996 1.76404e-06
	+ 4 0.944969 0
	+ 5 0.999967 8.86661e-06
	+ 6 109.47 0.000813069
	+---------------- Step 1780000 ----- CPU = 5951.5758 (sec) ----------------
	+TotEng = -3353.8085 KinEng = 672.2135 Temp = 310.3400
	+PotEng = -4026.0220 E_bond = 1.7552 E_angle = 4.0439
	+E_dihed = 0.2888 E_impro = 0.0000 E_vdwl = 767.4561
	+E_coul = 14726.6372 E_long = -19526.2032 Press = 357.3123
	+Volume = 10745.0369
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 1.08985 7.31693e-07
	- 4 0.944872 0
	- 5 0.999866 5.16349e-06
	- 6 109.47 0.000462555
	----------------- Step 1785000 ----- CPU = 5023.4883 (sec) ----------------
	-TotEng = -3421.4677 KinEng = 633.1509 Temp = 292.3060
	-PotEng = -4054.6186 E_bond = 0.0098 E_angle = 2.4302
	-E_dihed = 0.2328 E_impro = 0.0000 E_vdwl = 779.0162
	-E_coul = 14647.2667 E_long = -19483.5743 Press = 294.7545
	-Volume = 10799.0047
	+ 2 1.09 1.77955e-06
	+ 4 0.945001 0
	+ 5 1 4.03012e-06
	+ 6 109.47 0.000419718
	+---------------- Step 1785000 ----- CPU = 5968.6897 (sec) ----------------
	+TotEng = -3427.9466 KinEng = 634.9482 Temp = 293.1357
	+PotEng = -4062.8948 E_bond = 0.5062 E_angle = 3.0034
	+E_dihed = 0.3607 E_impro = 0.0000 E_vdwl = 749.0209
	+E_coul = 14706.9024 E_long = -19522.6883 Press = -216.4782
	+Volume = 10722.0020
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 1.09007 1.4994e-06
	- 4 0.94506 0
	- 5 1.00006 5.68048e-06
	- 6 109.47 0.000439695
	----------------- Step 1790000 ----- CPU = 5037.2069 (sec) ----------------
	-TotEng = -3368.9502 KinEng = 658.4899 Temp = 304.0042
	-PotEng = -4027.4401 E_bond = 0.0061 E_angle = 3.8251
	-E_dihed = 0.2731 E_impro = 0.0000 E_vdwl = 760.2808
	-E_coul = 14692.9300 E_long = -19484.7553 Press = -220.0670
	-Volume = 10986.1499
	+ 2 1.09 5.23253e-07
	+ 4 0.945002 0
	+ 5 1 6.66024e-06
	+ 6 109.47 0.000541931
	+---------------- Step 1790000 ----- CPU = 5985.5807 (sec) ----------------
	+TotEng = -3296.9045 KinEng = 662.5618 Temp = 305.8841
	+PotEng = -3959.4664 E_bond = 0.9028 E_angle = 5.4997
	+E_dihed = 0.1928 E_impro = 0.0000 E_vdwl = 744.4075
	+E_coul = 14814.8934 E_long = -19525.3626 Press = 206.7666
	+Volume = 10889.9420
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 1.0901 6.67999e-07
	- 4 0.945085 0
	- 5 1.00009 4.09607e-06
	- 6 109.47 0.000380793
	----------------- Step 1795000 ----- CPU = 5051.7645 (sec) ----------------
	-TotEng = -3361.4571 KinEng = 639.0722 Temp = 295.0397
	-PotEng = -4000.5294 E_bond = 0.7486 E_angle = 2.9232
	-E_dihed = 0.3991 E_impro = 0.0000 E_vdwl = 741.6103
	-E_coul = 14738.6628 E_long = -19484.8733 Press = -216.2917
	-Volume = 10875.8906
	+ 2 1.08992 2.60726e-07
	+ 4 0.944928 0
	+ 5 0.999925 4.2492e-06
	+ 6 109.47 0.00042438
	+---------------- Step 1795000 ----- CPU = 6002.5848 (sec) ----------------
	+TotEng = -3437.2154 KinEng = 642.6175 Temp = 296.6764
	+PotEng = -4079.8329 E_bond = 0.5703 E_angle = 6.1665
	+E_dihed = 0.9434 E_impro = 0.0000 E_vdwl = 772.5973
	+E_coul = 14664.8187 E_long = -19524.9291 Press = -279.1644
	+Volume = 10988.7096
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 1.09004 6.78669e-07
	- 4 0.945032 0
	- 5 1.00003 5.05775e-06
	- 6 109.47 0.000383948
	----------------- Step 1800000 ----- CPU = 5066.2965 (sec) ----------------
	-TotEng = -3404.6618 KinEng = 634.7805 Temp = 293.0583
	-PotEng = -4039.4423 E_bond = 0.0102 E_angle = 3.5365
	-E_dihed = 0.5413 E_impro = 0.0000 E_vdwl = 803.1576
	-E_coul = 14636.2304 E_long = -19482.9182 Press = 1048.6750
	-Volume = 10709.6792
	+ 2 1.08988 3.96892e-07
	+ 4 0.944899 0
	+ 5 0.999894 4.45078e-06
	+ 6 109.47 0.000401013
	+---------------- Step 1800000 ----- CPU = 6019.3694 (sec) ----------------
	+TotEng = -3382.5221 KinEng = 641.9538 Temp = 296.3700
	+PotEng = -4024.4759 E_bond = 0.0497 E_angle = 3.3028
	+E_dihed = 0.8016 E_impro = 0.0000 E_vdwl = 723.9051
	+E_coul = 14773.3237 E_long = -19525.8588 Press = -804.5946
	+Volume = 10884.8555
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 1.09003 1.02879e-07
	- 4 0.945028 0
	- 5 1.00003 3.64811e-06
	- 6 109.47 0.000342222
	----------------- Step 1805000 ----- CPU = 5080.8339 (sec) ----------------
	-TotEng = -3357.7123 KinEng = 644.4911 Temp = 297.5414
	-PotEng = -4002.2033 E_bond = 0.3321 E_angle = 3.3939
	-E_dihed = 0.5824 E_impro = 0.0000 E_vdwl = 694.5845
	-E_coul = 14783.5211 E_long = -19484.6173 Press = -1306.5125
	-Volume = 10995.8326
	+ 2 1.09 1.25621e-06
	+ 4 0.945004 0
	+ 5 1 6.91303e-06
	+ 6 109.47 0.000634028
	+---------------- Step 1805000 ----- CPU = 6036.3781 (sec) ----------------
	+TotEng = -3440.0929 KinEng = 644.9710 Temp = 297.7630
	+PotEng = -4085.0640 E_bond = 0.4039 E_angle = 5.6768
	+E_dihed = 0.5237 E_impro = 0.0000 E_vdwl = 780.4756
	+E_coul = 14654.1244 E_long = -19526.2684 Press = 57.1757
	+Volume = 10655.1499
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 1.08997 4.57549e-06
	- 4 0.944977 0
	- 5 0.999977 6.69516e-06
	- 6 109.47 0.000678394
	----------------- Step 1810000 ----- CPU = 5095.0643 (sec) ----------------
	-TotEng = -3405.6841 KinEng = 655.7595 Temp = 302.7437
	-PotEng = -4061.4436 E_bond = 0.4998 E_angle = 3.6473
	-E_dihed = 0.3610 E_impro = 0.0000 E_vdwl = 816.6740
	-E_coul = 14604.1034 E_long = -19486.7291 Press = 574.8257
	-Volume = 11093.9283
	+ 2 1.09006 2.62736e-07
	+ 4 0.945049 0
	+ 5 1.00005 1.00204e-05
	+ 6 109.47 0.000612857
	+---------------- Step 1810000 ----- CPU = 6053.2518 (sec) ----------------
	+TotEng = -3357.2270 KinEng = 666.8267 Temp = 307.8530
	+PotEng = -4024.0537 E_bond = 0.4957 E_angle = 4.1156
	+E_dihed = 1.5549 E_impro = 0.0000 E_vdwl = 809.7098
	+E_coul = 14682.6958 E_long = -19522.6255 Press = 961.1304
	+Volume = 10976.1039
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 1.09001 1.5272e-07
	- 4 0.945006 0
	- 5 1.00001 4.88381e-06
	- 6 109.47 0.00036497
	----------------- Step 1815000 ----- CPU = 5109.2900 (sec) ----------------
	-TotEng = -3346.5889 KinEng = 685.8368 Temp = 316.6294
	-PotEng = -4032.4256 E_bond = 1.4113 E_angle = 5.5000
	-E_dihed = 1.2669 E_impro = 0.0000 E_vdwl = 792.7335
	-E_coul = 14650.5447 E_long = -19483.8819 Press = 612.0893
	-Volume = 11079.0563
	+ 2 1.08999 1.27949e-06
	+ 4 0.944991 0
	+ 5 0.999991 6.11899e-06
	+ 6 109.47 0.000686756
	+---------------- Step 1815000 ----- CPU = 6070.1023 (sec) ----------------
	+TotEng = -3355.8299 KinEng = 642.7231 Temp = 296.7251
	+PotEng = -3998.5529 E_bond = 0.1929 E_angle = 1.5867
	+E_dihed = 0.5866 E_impro = 0.0000 E_vdwl = 771.3191
	+E_coul = 14753.7725 E_long = -19526.0108 Press = 355.7560
	+Volume = 10943.6381
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 1.09011 2.28907e-06
	- 4 0.945096 0
	- 5 1.0001 1.11422e-05
	- 6 109.47 0.000981155
	----------------- Step 1820000 ----- CPU = 5122.9838 (sec) ----------------
	-TotEng = -3433.0537 KinEng = 624.8881 Temp = 288.4913
	-PotEng = -4057.9417 E_bond = 0.4235 E_angle = 5.5723
	-E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 753.7971
	-E_coul = 14669.3827 E_long = -19487.5975 Press = -463.7163
	-Volume = 10875.2026
	+ 2 1.08995 3.48646e-07
	+ 4 0.944957 0
	+ 5 0.999955 3.85546e-06
	+ 6 109.47 0.000480553
	+---------------- Step 1820000 ----- CPU = 6087.0349 (sec) ----------------
	+TotEng = -3407.2026 KinEng = 627.8052 Temp = 289.8380
	+PotEng = -4035.0079 E_bond = 0.1826 E_angle = 1.4234
	+E_dihed = 0.6118 E_impro = 0.0000 E_vdwl = 782.7375
	+E_coul = 14702.4277 E_long = -19522.3908 Press = 93.3131
	+Volume = 11102.7925
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 1.08998 6.08376e-06
	- 4 0.944982 0
	- 5 0.999981 8.37986e-06
	- 6 109.47 0.00112868
	----------------- Step 1825000 ----- CPU = 5137.1182 (sec) ----------------
	-TotEng = -3301.3380 KinEng = 690.6842 Temp = 318.8673
	-PotEng = -3992.0222 E_bond = 0.3562 E_angle = 6.4909
	-E_dihed = 0.1945 E_impro = 0.0000 E_vdwl = 762.7149
	-E_coul = 14724.2205 E_long = -19485.9992 Press = 363.1317
	-Volume = 10874.5701
	+ 2 1.09006 1.31446e-06
	+ 4 0.945055 0
	+ 5 1.00006 6.05804e-06
	+ 6 109.47 0.000682693
	+---------------- Step 1825000 ----- CPU = 6103.9415 (sec) ----------------
	+TotEng = -3316.8310 KinEng = 681.2770 Temp = 314.5243
	+PotEng = -3998.1080 E_bond = 0.0817 E_angle = 4.4661
	+E_dihed = 1.4199 E_impro = 0.0000 E_vdwl = 792.8429
	+E_coul = 14729.4956 E_long = -19526.4142 Press = 708.0156
	+Volume = 11023.6635
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 1.09004 5.79593e-07
	- 4 0.945037 0
	- 5 1.00004 4.63178e-06
	- 6 109.47 0.000440477
	----------------- Step 1830000 ----- CPU = 5151.0403 (sec) ----------------
	-TotEng = -3318.6746 KinEng = 659.6606 Temp = 304.5447
	-PotEng = -3978.3352 E_bond = 0.8336 E_angle = 5.5911
	-E_dihed = 0.8267 E_impro = 0.0000 E_vdwl = 793.6874
	-E_coul = 14703.3441 E_long = -19482.6180 Press = 645.4031
	-Volume = 10995.3137
	+ 2 1.08983 2.21011e-07
	+ 4 0.944854 0
	+ 5 0.999847 4.77762e-06
	+ 6 109.47 0.000369298
	+---------------- Step 1830000 ----- CPU = 6120.4805 (sec) ----------------
	+TotEng = -3387.3483 KinEng = 671.6176 Temp = 310.0648
	+PotEng = -4058.9659 E_bond = 0.0260 E_angle = 2.9066
	+E_dihed = 0.3265 E_impro = 0.0000 E_vdwl = 772.4851
	+E_coul = 14689.5084 E_long = -19524.2185 Press = -124.5118
	+Volume = 11017.5185
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 1.09014 5.02054e-06
	- 4 0.945121 2.9976e-15
	- 5 1.00013 1.08207e-05
	- 6 109.47 0.00090647
	----------------- Step 1835000 ----- CPU = 5164.6936 (sec) ----------------
	-TotEng = -3362.9353 KinEng = 638.0171 Temp = 294.5525
	-PotEng = -4000.9524 E_bond = 0.0220 E_angle = 5.3871
	-E_dihed = 0.6210 E_impro = 0.0000 E_vdwl = 763.0653
	-E_coul = 14711.9482 E_long = -19481.9960 Press = 319.3203
	-Volume = 10810.6150
	+ 2 1.09001 2.43208e-06
	+ 4 0.945008 0
	+ 5 1.00001 1.15208e-05
	+ 6 109.47 0.000821637
	+---------------- Step 1835000 ----- CPU = 6137.1564 (sec) ----------------
	+TotEng = -3371.1897 KinEng = 601.2251 Temp = 277.5668
	+PotEng = -3972.4148 E_bond = 0.6886 E_angle = 4.4146
	+E_dihed = 0.1849 E_impro = 0.0000 E_vdwl = 766.6867
	+E_coul = 14779.1092 E_long = -19523.4989 Press = 60.1133
	+Volume = 11203.8240
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 1.08997 3.70942e-06
	- 4 0.944975 0
	- 5 0.999975 8.27734e-06
	- 6 109.47 0.00104519
	----------------- Step 1840000 ----- CPU = 5178.7932 (sec) ----------------
	-TotEng = -3411.6898 KinEng = 676.8836 Temp = 312.4960
	-PotEng = -4088.5733 E_bond = 0.1392 E_angle = 3.0473
	-E_dihed = 0.5849 E_impro = 0.0000 E_vdwl = 808.6720
	-E_coul = 14581.8773 E_long = -19482.8940 Press = 333.7169
	-Volume = 10913.9027
	+ 2 1.08995 4.30937e-07
	+ 4 0.944953 0
	+ 5 0.999951 3.72893e-06
	+ 6 109.47 0.000406812
	+---------------- Step 1840000 ----- CPU = 6154.2613 (sec) ----------------
	+TotEng = -3400.9405 KinEng = 629.5799 Temp = 290.6574
	+PotEng = -4030.5205 E_bond = 0.5308 E_angle = 4.9501
	+E_dihed = 0.3342 E_impro = 0.0000 E_vdwl = 745.9669
	+E_coul = 14743.5919 E_long = -19525.8944 Press = -611.6637
	+Volume = 10905.7448
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 1.09005 4.29023e-07
	- 4 0.945045 0
	- 5 1.00005 7.29178e-06
	- 6 109.47 0.000606024
	----------------- Step 1845000 ----- CPU = 5192.5847 (sec) ----------------
	-TotEng = -3374.3324 KinEng = 629.1108 Temp = 290.4408
	-PotEng = -4003.4431 E_bond = 0.1857 E_angle = 2.6770
	-E_dihed = 0.8105 E_impro = 0.0000 E_vdwl = 757.9989
	-E_coul = 14718.2109 E_long = -19483.3262 Press = -136.9271
	-Volume = 11004.9976
	+ 2 1.09004 6.33884e-07
	+ 4 0.945034 0
	+ 5 1.00004 5.3521e-06
	+ 6 109.47 0.000372944
	+---------------- Step 1845000 ----- CPU = 6171.6195 (sec) ----------------
	+TotEng = -3313.9627 KinEng = 701.3792 Temp = 323.8049
	+PotEng = -4015.3419 E_bond = 0.2659 E_angle = 3.8315
	+E_dihed = 0.3288 E_impro = 0.0000 E_vdwl = 753.1843
	+E_coul = 14751.5112 E_long = -19524.4637 Press = -280.7105
	+Volume = 11102.0644
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 1.09001 9.37994e-07
	- 4 0.945008 0
	- 5 1.00001 3.87548e-06
	- 6 109.47 0.000395012
	----------------- Step 1850000 ----- CPU = 5206.6830 (sec) ----------------
	-TotEng = -3435.0488 KinEng = 620.5380 Temp = 286.4830
	-PotEng = -4055.5868 E_bond = 0.0141 E_angle = 3.5219
	-E_dihed = 0.3479 E_impro = 0.0000 E_vdwl = 772.7475
	-E_coul = 14652.0423 E_long = -19484.2605 Press = -289.7650
	-Volume = 11169.7377
	+ 2 1.08995 2.08639e-06
	+ 4 0.94496 0
	+ 5 0.999958 6.7634e-06
	+ 6 109.47 0.000584975
	+---------------- Step 1850000 ----- CPU = 6188.9413 (sec) ----------------
	+TotEng = -3443.1935 KinEng = 640.6652 Temp = 295.7751
	+PotEng = -4083.8587 E_bond = 0.1460 E_angle = 4.9423
	+E_dihed = 0.1252 E_impro = 0.0000 E_vdwl = 863.2717
	+E_coul = 14571.4937 E_long = -19523.8376 Press = 1818.1660
	+Volume = 10664.1515
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 1.08994 8.77536e-07
	- 4 0.944952 0
	- 5 0.99995 6.05558e-06
	- 6 109.47 0.000465822
	----------------- Step 1855000 ----- CPU = 5220.5629 (sec) ----------------
	-TotEng = -3415.2948 KinEng = 685.0332 Temp = 316.2584
	-PotEng = -4100.3280 E_bond = 0.1929 E_angle = 2.6917
	-E_dihed = 1.1061 E_impro = 0.0000 E_vdwl = 849.2790
	-E_coul = 14532.1187 E_long = -19485.7164 Press = 1023.3612
	-Volume = 10931.9676
	-SHAKE stats (type/ave/delta) on step 1860000
	- 2 1.08996 5.89757e-07
	+ 2 1.08996 5.21857e-06
	4 0.944962 0
	- 5 0.99996 6.07721e-06
	- 6 109.47 0.000494298
	----------------- Step 1860000 ----- CPU = 5234.7132 (sec) ----------------
	-TotEng = -3386.8331 KinEng = 630.4440 Temp = 291.0563
	-PotEng = -4017.2772 E_bond = 0.4417 E_angle = 7.0185
	-E_dihed = 0.5199 E_impro = 0.0000 E_vdwl = 737.0043
	-E_coul = 14722.1444 E_long = -19484.4058 Press = -382.3846
	-Volume = 10885.9385
	+ 5 0.999962 7.40758e-06
	+ 6 109.47 0.000791414
	+---------------- Step 1855000 ----- CPU = 6205.7250 (sec) ----------------
	+TotEng = -3333.5594 KinEng = 665.5820 Temp = 307.2784
	+PotEng = -3999.1414 E_bond = 0.1589 E_angle = 5.0663
	+E_dihed = 1.0634 E_impro = 0.0000 E_vdwl = 766.5488
	+E_coul = 14751.6243 E_long = -19523.6032 Press = 543.8877
	+Volume = 10844.5210
	+SHAKE stats (type/ave/delta) on step 1860000
	+ 2 1.0901 2.34219e-07
	+ 4 0.94509 0
	+ 5 1.0001 3.52569e-06
	+ 6 109.47 0.000371641
	+---------------- Step 1860000 ----- CPU = 6222.6702 (sec) ----------------
	+TotEng = -3423.7371 KinEng = 598.5885 Temp = 276.3496
	+PotEng = -4022.3256 E_bond = 0.1256 E_angle = 4.3360
	+E_dihed = 2.0332 E_impro = 0.0000 E_vdwl = 771.4429
	+E_coul = 14724.4755 E_long = -19524.7388 Press = -133.1484
	+Volume = 10986.1580
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 1.09008 2.95317e-06
	- 4 0.945066 0
	- 5 1.00007 7.68607e-06
	- 6 109.47 0.000558461
	----------------- Step 1865000 ----- CPU = 5248.3088 (sec) ----------------
	-TotEng = -3407.9961 KinEng = 666.2506 Temp = 307.5871
	-PotEng = -4074.2467 E_bond = 3.6779 E_angle = 4.2545
	-E_dihed = 0.0441 E_impro = 0.0000 E_vdwl = 797.5560
	-E_coul = 14602.8605 E_long = -19482.6396 Press = -35.9537
	-Volume = 11076.6351
	+ 2 1.08999 7.17351e-07
	+ 4 0.944991 0
	+ 5 0.999992 4.01057e-06
	+ 6 109.47 0.000355689
	+---------------- Step 1865000 ----- CPU = 6239.3186 (sec) ----------------
	+TotEng = -3409.8530 KinEng = 633.1560 Temp = 292.3083
	+PotEng = -4043.0090 E_bond = 1.5722 E_angle = 6.3357
	+E_dihed = 0.3088 E_impro = 0.0000 E_vdwl = 766.7397
	+E_coul = 14708.8878 E_long = -19526.8533 Press = -189.6232
	+Volume = 10941.8669
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 1.08996 4.18956e-06
	- 4 0.944964 0
	- 5 0.999961 1.04968e-05
	- 6 109.47 0.00109302
	----------------- Step 1870000 ----- CPU = 5262.1248 (sec) ----------------
	-TotEng = -3368.7115 KinEng = 637.9094 Temp = 294.5028
	-PotEng = -4006.6209 E_bond = 3.4284 E_angle = 4.4089
	-E_dihed = 0.8932 E_impro = 0.0000 E_vdwl = 785.9227
	-E_coul = 14684.1941 E_long = -19485.4682 Press = 983.2359
	-Volume = 10781.2601
	+ 2 1.09011 2.1422e-06
	+ 4 0.945091 0
	+ 5 1.0001 1.07853e-05
	+ 6 109.47 0.000947323
	+---------------- Step 1870000 ----- CPU = 6256.3331 (sec) ----------------
	+TotEng = -3338.8077 KinEng = 660.1467 Temp = 304.7691
	+PotEng = -3998.9544 E_bond = 0.0101 E_angle = 5.9682
	+E_dihed = 0.3826 E_impro = 0.0000 E_vdwl = 746.0042
	+E_coul = 14773.3715 E_long = -19524.6911 Press = -339.4029
	+Volume = 11058.2497
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 1.09002 3.7979e-07
	- 4 0.945014 0
	- 5 1.00002 4.08479e-06
	- 6 109.47 0.000407553
	----------------- Step 1875000 ----- CPU = 5276.2242 (sec) ----------------
	-TotEng = -3330.3217 KinEng = 620.8641 Temp = 286.6335
	-PotEng = -3951.1857 E_bond = 0.4709 E_angle = 7.8433
	-E_dihed = 0.5759 E_impro = 0.0000 E_vdwl = 675.8961
	-E_coul = 14849.0903 E_long = -19485.0622 Press = -1386.8659
	-Volume = 11010.0297
	+ 2 1.08991 1.73846e-06
	+ 4 0.944921 0
	+ 5 0.999917 7.25156e-06
	+ 6 109.47 0.000606838
	+---------------- Step 1875000 ----- CPU = 6273.2939 (sec) ----------------
	+TotEng = -3363.8926 KinEng = 627.3932 Temp = 289.6478
	+PotEng = -3991.2859 E_bond = 0.3187 E_angle = 4.0901
	+E_dihed = 0.8128 E_impro = 0.0000 E_vdwl = 712.7466
	+E_coul = 14812.5780 E_long = -19521.8320 Press = -920.2817
	+Volume = 10902.6465
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 1.09005 2.60431e-07
	- 4 0.94504 0
	- 5 1.00004 3.72418e-06
	- 6 109.47 0.000366564
	----------------- Step 1880000 ----- CPU = 5289.2206 (sec) ----------------
	-TotEng = -3349.6867 KinEng = 668.7660 Temp = 308.7484
	-PotEng = -4018.4527 E_bond = 2.1294 E_angle = 2.7268
	-E_dihed = 0.2520 E_impro = 0.0000 E_vdwl = 721.5723
	-E_coul = 14740.1434 E_long = -19485.2766 Press = -952.0941
	-Volume = 11253.9077
	+ 2 1.09013 8.91476e-07
	+ 4 0.945116 0
	+ 5 1.00012 6.1262e-06
	+ 6 109.47 0.000540984
	+---------------- Step 1880000 ----- CPU = 6288.8839 (sec) ----------------
	+TotEng = -3447.1133 KinEng = 660.8847 Temp = 305.1098
	+PotEng = -4107.9979 E_bond = 0.4920 E_angle = 3.6380
	+E_dihed = 0.0908 E_impro = 0.0000 E_vdwl = 729.9586
	+E_coul = 14684.1683 E_long = -19526.3457 Press = -1401.4422
	+Volume = 11050.7205
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 1.09008 4.58529e-07
	- 4 0.945068 0
	- 5 1.00007 4.95774e-06
	- 6 109.47 0.000382267
	----------------- Step 1885000 ----- CPU = 5302.6392 (sec) ----------------
	-TotEng = -3350.8942 KinEng = 638.7807 Temp = 294.9051
	-PotEng = -3989.6749 E_bond = 1.5071 E_angle = 3.7767
	-E_dihed = 0.4513 E_impro = 0.0000 E_vdwl = 686.0200
	-E_coul = 14802.4215 E_long = -19483.8515 Press = -1311.0412
	-Volume = 11027.5687
	+ 2 1.08987 1.53422e-06
	+ 4 0.944887 0
	+ 5 0.999881 6.36775e-06
	+ 6 109.47 0.000791479
	+---------------- Step 1885000 ----- CPU = 6304.0927 (sec) ----------------
	+TotEng = -3425.1034 KinEng = 628.8119 Temp = 290.3028
	+PotEng = -4053.9153 E_bond = 0.4661 E_angle = 5.8976
	+E_dihed = 0.6727 E_impro = 0.0000 E_vdwl = 785.4246
	+E_coul = 14678.2167 E_long = -19524.5930 Press = 130.0236
	+Volume = 11051.9448
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 1.09 6.09717e-07
	- 4 0.944998 0
	- 5 1 5.58205e-06
	- 6 109.47 0.00049674
	----------------- Step 1890000 ----- CPU = 5315.8991 (sec) ----------------
	-TotEng = -3373.1680 KinEng = 641.8217 Temp = 296.3090
	-PotEng = -4014.9897 E_bond = 2.6632 E_angle = 4.9143
	-E_dihed = 0.5151 E_impro = 0.0000 E_vdwl = 728.0564
	-E_coul = 14735.1547 E_long = -19486.2933 Press = -1102.3883
	-Volume = 11149.8169
	+ 2 1.08994 4.18573e-07
	+ 4 0.944951 0
	+ 5 0.999949 3.78189e-06
	+ 6 109.47 0.00033696
	+---------------- Step 1890000 ----- CPU = 6319.4254 (sec) ----------------
	+TotEng = -3354.8888 KinEng = 657.8298 Temp = 303.6994
	+PotEng = -4012.7186 E_bond = 1.1869 E_angle = 2.6639
	+E_dihed = 2.4589 E_impro = 0.0000 E_vdwl = 748.3857
	+E_coul = 14753.6588 E_long = -19521.0728 Press = -528.9380
	+Volume = 11061.1946
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 1.08996 1.04012e-06
	- 4 0.944965 0
	- 5 0.999964 3.94789e-06
	- 6 109.47 0.000421782
	----------------- Step 1895000 ----- CPU = 5328.7897 (sec) ----------------
	-TotEng = -3411.7689 KinEng = 621.5865 Temp = 286.9670
	-PotEng = -4033.3554 E_bond = 1.7839 E_angle = 3.2601
	-E_dihed = 2.8985 E_impro = 0.0000 E_vdwl = 803.0763
	-E_coul = 14641.3542 E_long = -19485.7284 Press = 496.7113
	-Volume = 10941.8549
	+ 2 1.08987 1.4922e-06
	+ 4 0.944891 0
	+ 5 0.999882 1.28451e-05
	+ 6 109.47 0.00146332
	+---------------- Step 1895000 ----- CPU = 6334.6927 (sec) ----------------
	+TotEng = -3359.8173 KinEng = 652.5532 Temp = 301.2634
	+PotEng = -4012.3705 E_bond = 0.0998 E_angle = 5.2705
	+E_dihed = 0.8021 E_impro = 0.0000 E_vdwl = 769.1722
	+E_coul = 14737.4122 E_long = -19525.1272 Press = 454.5993
	+Volume = 10806.0507
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 1.09016 7.21442e-07
	- 4 0.94514 0
	- 5 1.00015 5.85659e-06
	- 6 109.47 0.000483349
	----------------- Step 1900000 ----- CPU = 5341.8534 (sec) ----------------
	-TotEng = -3375.0505 KinEng = 634.3721 Temp = 292.8698
	-PotEng = -4009.4226 E_bond = 2.0685 E_angle = 4.9688
	-E_dihed = 0.2242 E_impro = 0.0000 E_vdwl = 677.3449
	-E_coul = 14788.8287 E_long = -19482.8577 Press = -1678.0357
	-Volume = 10815.3127
	+ 2 1.09008 8.6834e-07
	+ 4 0.945074 0
	+ 5 1.00008 4.53855e-06
	+ 6 109.47 0.000489074
	+---------------- Step 1900000 ----- CPU = 6350.1446 (sec) ----------------
	+TotEng = -3357.1116 KinEng = 640.1726 Temp = 295.5477
	+PotEng = -3997.2842 E_bond = 0.7912 E_angle = 5.5136
	+E_dihed = 1.6129 E_impro = 0.0000 E_vdwl = 743.2091
	+E_coul = 14774.2213 E_long = -19522.6323 Press = -332.5044
	+Volume = 10875.7379
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 1.08991 1.07373e-05
	- 4 0.944921 0
	- 5 0.999917 1.24659e-05
	- 6 109.47 0.00119173
	----------------- Step 1905000 ----- CPU = 5355.8249 (sec) ----------------
	-TotEng = -3368.7289 KinEng = 675.2191 Temp = 311.7276
	-PotEng = -4043.9480 E_bond = 0.4206 E_angle = 4.9650
	-E_dihed = 0.2821 E_impro = 0.0000 E_vdwl = 839.1296
	-E_coul = 14593.9307 E_long = -19482.6761 Press = 1486.1303
	-Volume = 10810.4042
	+ 2 1.08994 7.93389e-06
	+ 4 0.944947 0
	+ 5 0.999946 1.37639e-05
	+ 6 109.47 0.00166694
	+---------------- Step 1905000 ----- CPU = 6367.1006 (sec) ----------------
	+TotEng = -3420.8370 KinEng = 654.7179 Temp = 302.2628
	+PotEng = -4075.5549 E_bond = 0.3458 E_angle = 2.5370
	+E_dihed = 0.9840 E_impro = 0.0000 E_vdwl = 835.4692
	+E_coul = 14610.1239 E_long = -19525.0149 Press = 934.2921
	+Volume = 11015.3529
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 1.08994 3.3762e-07
	- 4 0.944948 0
	- 5 0.999946 4.14421e-06
	- 6 109.47 0.000369414
	----------------- Step 1910000 ----- CPU = 5369.7913 (sec) ----------------
	-TotEng = -3409.0695 KinEng = 632.1848 Temp = 291.8600
	-PotEng = -4041.2544 E_bond = 0.0932 E_angle = 5.0722
	-E_dihed = 0.5746 E_impro = 0.0000 E_vdwl = 751.8222
	-E_coul = 14687.9890 E_long = -19486.8055 Press = -632.2594
	-Volume = 10940.2133
	+ 2 1.09007 1.43417e-06
	+ 4 0.945058 0
	+ 5 1.00006 5.81662e-06
	+ 6 109.47 0.000523489
	+---------------- Step 1910000 ----- CPU = 6384.0464 (sec) ----------------
	+TotEng = -3303.4410 KinEng = 688.2718 Temp = 317.7536
	+PotEng = -3991.7128 E_bond = 0.3203 E_angle = 2.6524
	+E_dihed = 0.2784 E_impro = 0.0000 E_vdwl = 747.2153
	+E_coul = 14775.7695 E_long = -19517.9488 Press = -3.2872
	+Volume = 11123.0896
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 1.09014 2.51477e-06
	- 4 0.945121 1.55431e-15
	- 5 1.00013 7.02829e-06
	- 6 109.47 0.000593885
	----------------- Step 1915000 ----- CPU = 5383.7253 (sec) ----------------
	-TotEng = -3355.3988 KinEng = 660.7472 Temp = 305.0463
	-PotEng = -4016.1460 E_bond = 0.2133 E_angle = 3.7848
	-E_dihed = 0.0967 E_impro = 0.0000 E_vdwl = 767.2311
	-E_coul = 14697.7438 E_long = -19485.2157 Press = 133.0769
	-Volume = 11059.1272
	+ 2 1.08996 5.58722e-07
	+ 4 0.944966 0
	+ 5 0.999965 5.29433e-06
	+ 6 109.47 0.000452085
	+---------------- Step 1915000 ----- CPU = 6400.9542 (sec) ----------------
	+TotEng = -3330.1234 KinEng = 684.0116 Temp = 315.7868
	+PotEng = -4014.1351 E_bond = 0.4409 E_angle = 5.3956
	+E_dihed = 1.8132 E_impro = 0.0000 E_vdwl = 745.3092
	+E_coul = 14756.4542 E_long = -19523.5481 Press = -243.3715
	+Volume = 10881.7413
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 1.08993 3.25456e-07
	- 4 0.944942 0
	- 5 0.999939 4.396e-06
	- 6 109.47 0.000400003
	----------------- Step 1920000 ----- CPU = 5397.7202 (sec) ----------------
	-TotEng = -3377.0270 KinEng = 651.7306 Temp = 300.8836
	-PotEng = -4028.7576 E_bond = 0.1692 E_angle = 3.6862
	-E_dihed = 0.9777 E_impro = 0.0000 E_vdwl = 787.0803
	-E_coul = 14663.9307 E_long = -19484.6018 Press = -48.7692
	-Volume = 11195.9578
	+ 2 1.09005 7.57366e-07
	+ 4 0.945043 0
	+ 5 1.00005 9.5711e-06
	+ 6 109.47 0.000767171
	+---------------- Step 1920000 ----- CPU = 6417.7611 (sec) ----------------
	+TotEng = -3360.5955 KinEng = 662.8457 Temp = 306.0151
	+PotEng = -4023.4412 E_bond = 0.6235 E_angle = 5.3224
	+E_dihed = 1.6692 E_impro = 0.0000 E_vdwl = 737.5256
	+E_coul = 14756.6211 E_long = -19525.2029 Press = -624.8939
	+Volume = 10949.2929
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 1.08994 1.58206e-06
	- 4 0.94495 0
	- 5 0.999947 6.82638e-06
	- 6 109.47 0.000567571
	----------------- Step 1925000 ----- CPU = 5411.5160 (sec) ----------------
	-TotEng = -3330.5806 KinEng = 676.6237 Temp = 312.3760
	-PotEng = -4007.2043 E_bond = 0.7316 E_angle = 5.7090
	-E_dihed = 0.6881 E_impro = 0.0000 E_vdwl = 711.6851
	-E_coul = 14758.7934 E_long = -19484.8114 Press = -908.8182
	-Volume = 10974.7110
	+ 2 1.09002 1.52038e-06
	+ 4 0.945016 0
	+ 5 1.00002 9.05359e-06
	+ 6 109.47 0.000651483
	+---------------- Step 1925000 ----- CPU = 6434.6560 (sec) ----------------
	+TotEng = -3419.0009 KinEng = 644.3932 Temp = 297.4962
	+PotEng = -4063.3941 E_bond = 0.2406 E_angle = 2.8999
	+E_dihed = 0.3316 E_impro = 0.0000 E_vdwl = 820.3140
	+E_coul = 14637.5009 E_long = -19524.6810 Press = 930.9891
	+Volume = 10745.6445
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 1.08998 1.68208e-06
	- 4 0.944978 0
	- 5 0.99998 8.93072e-06
	- 6 109.47 0.000732236
	----------------- Step 1930000 ----- CPU = 5425.8067 (sec) ----------------
	-TotEng = -3309.7585 KinEng = 659.2400 Temp = 304.3505
	-PotEng = -3968.9985 E_bond = 1.3587 E_angle = 5.0455
	-E_dihed = 0.8716 E_impro = 0.0000 E_vdwl = 791.0506
	-E_coul = 14717.4450 E_long = -19484.7699 Press = 722.4757
	-Volume = 11020.5224
	+ 2 1.08984 1.23337e-06
	+ 4 0.94486 0
	+ 5 0.999854 6.77562e-06
	+ 6 109.47 0.000814399
	+---------------- Step 1930000 ----- CPU = 6451.6718 (sec) ----------------
	+TotEng = -3306.0531 KinEng = 662.9614 Temp = 306.0686
	+PotEng = -3969.0146 E_bond = 0.0882 E_angle = 2.6277
	+E_dihed = 1.3968 E_impro = 0.0000 E_vdwl = 738.2669
	+E_coul = 14805.6638 E_long = -19517.0579 Press = -556.2180
	+Volume = 11168.1048
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 1.09011 1.39709e-06
	- 4 0.945093 0
	- 5 1.0001 6.12992e-06
	- 6 109.47 0.000469522
	----------------- Step 1935000 ----- CPU = 5439.7632 (sec) ----------------
	-TotEng = -3402.9929 KinEng = 663.8261 Temp = 306.4678
	-PotEng = -4066.8191 E_bond = 1.3106 E_angle = 3.7576
	-E_dihed = 0.9044 E_impro = 0.0000 E_vdwl = 768.2303
	-E_coul = 14644.7024 E_long = -19485.7244 Press = 331.9213
	-Volume = 10755.4356
	+ 2 1.08995 1.25021e-06
	+ 4 0.944961 0
	+ 5 0.999959 4.77259e-06
	+ 6 109.47 0.000463309
	+---------------- Step 1935000 ----- CPU = 6468.6850 (sec) ----------------
	+TotEng = -3359.3333 KinEng = 677.6577 Temp = 312.8534
	+PotEng = -4036.9910 E_bond = 0.5499 E_angle = 3.8035
	+E_dihed = 0.1598 E_impro = 0.0000 E_vdwl = 743.7638
	+E_coul = 14739.8073 E_long = -19525.0753 Press = -526.5196
	+Volume = 10912.9067
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 1.08996 1.06102e-06
	- 4 0.944966 0
	- 5 0.999965 7.19005e-06
	- 6 109.47 0.000809974
	----------------- Step 1940000 ----- CPU = 5453.8163 (sec) ----------------
	-TotEng = -3427.4639 KinEng = 622.9298 Temp = 287.5872
	-PotEng = -4050.3936 E_bond = 0.4502 E_angle = 4.6098
	-E_dihed = 0.5629 E_impro = 0.0000 E_vdwl = 803.8313
	-E_coul = 14626.1393 E_long = -19485.9870 Press = 661.5645
	-Volume = 10831.2815
	+ 2 1.08985 4.22351e-06
	+ 4 0.944872 0
	+ 5 0.999865 7.52015e-06
	+ 6 109.47 0.000945212
	+---------------- Step 1940000 ----- CPU = 6485.9523 (sec) ----------------
	+TotEng = -3341.3498 KinEng = 670.8356 Temp = 309.7038
	+PotEng = -4012.1854 E_bond = 0.8531 E_angle = 3.3040
	+E_dihed = 1.7317 E_impro = 0.0000 E_vdwl = 717.0413
	+E_coul = 14787.9274 E_long = -19523.0429 Press = -734.5720
	+Volume = 10912.6794
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 1.09006 3.6659e-07
	- 4 0.945053 0
	- 5 1.00006 4.54632e-06
	- 6 109.47 0.000363189
	----------------- Step 1945000 ----- CPU = 5467.7019 (sec) ----------------
	-TotEng = -3366.7597 KinEng = 656.5003 Temp = 303.0856
	-PotEng = -4023.2600 E_bond = 0.9070 E_angle = 2.9089
	-E_dihed = 0.1997 E_impro = 0.0000 E_vdwl = 779.1756
	-E_coul = 14677.3941 E_long = -19483.8452 Press = -12.0050
	-Volume = 11053.0776
	+ 2 1.0899 6.53382e-06
	+ 4 0.944912 0
	+ 5 0.999909 7.04324e-06
	+ 6 109.47 0.000917013
	+---------------- Step 1945000 ----- CPU = 6502.5225 (sec) ----------------
	+TotEng = -3367.6221 KinEng = 650.3142 Temp = 300.2297
	+PotEng = -4017.9363 E_bond = 0.3612 E_angle = 3.8993
	+E_dihed = 0.5231 E_impro = 0.0000 E_vdwl = 715.9598
	+E_coul = 14785.3566 E_long = -19524.0363 Press = -937.4125
	+Volume = 11005.3980
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 1.08998 9.38815e-07
	- 4 0.944985 9.99201e-16
	- 5 0.999985 6.45664e-06
	- 6 109.47 0.00061544
	----------------- Step 1950000 ----- CPU = 5482.0449 (sec) ----------------
	-TotEng = -3415.2785 KinEng = 640.0082 Temp = 295.4718
	-PotEng = -4055.2867 E_bond = 0.0429 E_angle = 4.0148
	-E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 784.2248
	-E_coul = 14641.1768 E_long = -19485.1655 Press = 121.6114
	-Volume = 10964.5464
	+ 2 1.09007 2.43421e-06
	+ 4 0.945061 0
	+ 5 1.00007 7.30946e-06
	+ 6 109.47 0.000511481
	+---------------- Step 1950000 ----- CPU = 6519.2792 (sec) ----------------
	+TotEng = -3438.1682 KinEng = 656.1253 Temp = 302.9125
	+PotEng = -4094.2935 E_bond = 2.0120 E_angle = 5.2856
	+E_dihed = 0.6657 E_impro = 0.0000 E_vdwl = 824.6918
	+E_coul = 14596.6795 E_long = -19523.6281 Press = 747.0662
	+Volume = 10830.1226
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 1.08994 7.1528e-07
	- 4 0.944951 0
	- 5 0.999948 5.12707e-06
	- 6 109.47 0.000508803
	----------------- Step 1955000 ----- CPU = 5496.5097 (sec) ----------------
	-TotEng = -3346.5461 KinEng = 655.0145 Temp = 302.3997
	-PotEng = -4001.5606 E_bond = 0.8464 E_angle = 3.3470
	-E_dihed = 1.2948 E_impro = 0.0000 E_vdwl = 715.5375
	-E_coul = 14762.2185 E_long = -19484.8049 Press = -555.7606
	-Volume = 11005.8621
	+ 2 1.08993 2.49985e-06
	+ 4 0.94494 0
	+ 5 0.999937 8.1225e-06
	+ 6 109.47 0.000683562
	+---------------- Step 1955000 ----- CPU = 6536.0542 (sec) ----------------
	+TotEng = -3384.9518 KinEng = 644.5851 Temp = 297.5848
	+PotEng = -4029.5369 E_bond = 0.8168 E_angle = 3.7353
	+E_dihed = 0.3439 E_impro = 0.0000 E_vdwl = 782.7538
	+E_coul = 14706.7438 E_long = -19523.9306 Press = 235.5355
	+Volume = 10883.6712
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 1.08994 1.83799e-06
	- 4 0.944947 0
	- 5 0.999945 9.77087e-06
	- 6 109.47 0.000948627
	----------------- Step 1960000 ----- CPU = 5511.3734 (sec) ----------------
	-TotEng = -3413.5424 KinEng = 647.1064 Temp = 298.7488
	-PotEng = -4060.6488 E_bond = 0.2140 E_angle = 3.2242
	-E_dihed = 0.3145 E_impro = 0.0000 E_vdwl = 825.2697
	-E_coul = 14596.8908 E_long = -19486.5621 Press = 1017.5755
	-Volume = 10883.2568
	+ 2 1.08996 1.34713e-06
	+ 4 0.944967 0
	+ 5 0.999966 4.42869e-06
	+ 6 109.47 0.000479549
	+---------------- Step 1960000 ----- CPU = 6552.9321 (sec) ----------------
	+TotEng = -3374.2374 KinEng = 651.1400 Temp = 300.6110
	+PotEng = -4025.3774 E_bond = 0.0602 E_angle = 5.0944
	+E_dihed = 2.3793 E_impro = 0.0000 E_vdwl = 706.1593
	+E_coul = 14785.5441 E_long = -19524.6147 Press = -1182.9346
	+Volume = 10927.3211
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 1.09004 1.63416e-07
	- 4 0.94503 0
	- 5 1.00003 4.57067e-06
	- 6 109.47 0.000384546
	----------------- Step 1965000 ----- CPU = 5526.3182 (sec) ----------------
	-TotEng = -3388.5808 KinEng = 650.6327 Temp = 300.3768
	-PotEng = -4039.2134 E_bond = 0.6203 E_angle = 3.5845
	-E_dihed = 0.8715 E_impro = 0.0000 E_vdwl = 774.8874
	-E_coul = 14666.8412 E_long = -19486.0184 Press = -238.9952
	-Volume = 11163.0400
	+ 2 1.09009 3.25996e-06
	+ 4 0.945074 0
	+ 5 1.00008 8.41086e-06
	+ 6 109.47 0.000686085
	+---------------- Step 1965000 ----- CPU = 6569.8295 (sec) ----------------
	+TotEng = -3301.3922 KinEng = 676.0821 Temp = 312.1260
	+PotEng = -3977.4744 E_bond = 0.9801 E_angle = 6.4661
	+E_dihed = 0.1679 E_impro = 0.0000 E_vdwl = 730.3464
	+E_coul = 14806.3991 E_long = -19521.8340 Press = -738.4890
	+Volume = 11317.5022
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 1.08999 2.32354e-06
	- 4 0.944987 0
	- 5 0.999987 1.66826e-05
	- 6 109.47 0.000964152
	----------------- Step 1970000 ----- CPU = 5540.8965 (sec) ----------------
	-TotEng = -3356.3647 KinEng = 661.1410 Temp = 305.2281
	-PotEng = -4017.5057 E_bond = 0.3332 E_angle = 3.3682
	-E_dihed = 0.4678 E_impro = 0.0000 E_vdwl = 760.5876
	-E_coul = 14701.8036 E_long = -19484.0660 Press = -260.3738
	-Volume = 11193.1409
	+ 2 1.08999 3.91427e-06
	+ 4 0.944994 0
	+ 5 0.999993 6.13804e-06
	+ 6 109.47 0.000641018
	+---------------- Step 1970000 ----- CPU = 6586.5385 (sec) ----------------
	+TotEng = -3307.7763 KinEng = 702.4036 Temp = 324.2778
	+PotEng = -4010.1799 E_bond = 1.5646 E_angle = 6.5732
	+E_dihed = 1.2136 E_impro = 0.0000 E_vdwl = 800.1557
	+E_coul = 14704.2663 E_long = -19523.9532 Press = 591.6879
	+Volume = 10922.9932
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 1.09015 9.53754e-07
	- 4 0.945131 0
	- 5 1.00014 6.06986e-06
	- 6 109.47 0.000511243
	----------------- Step 1975000 ----- CPU = 5555.5685 (sec) ----------------
	-TotEng = -3381.9575 KinEng = 662.8758 Temp = 306.0290
	-PotEng = -4044.8334 E_bond = 1.1898 E_angle = 1.5821
	-E_dihed = 0.2171 E_impro = 0.0000 E_vdwl = 815.4208
	-E_coul = 14622.6505 E_long = -19485.8937 Press = 791.1722
	-Volume = 11137.4353
	+ 2 1.09011 2.61579e-06
	+ 4 0.945093 0
	+ 5 1.0001 7.62852e-06
	+ 6 109.47 0.000492142
	+---------------- Step 1975000 ----- CPU = 6603.5136 (sec) ----------------
	+TotEng = -3341.3799 KinEng = 673.9752 Temp = 311.1533
	+PotEng = -4015.3550 E_bond = 0.6998 E_angle = 5.6486
	+E_dihed = 1.4543 E_impro = 0.0000 E_vdwl = 786.0753
	+E_coul = 14715.0680 E_long = -19524.3011 Press = 358.4717
	+Volume = 10994.3612
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 1.09005 1.0338e-06
	- 4 0.945048 0
	- 5 1.00005 5.71521e-06
	- 6 109.47 0.000517896
	----------------- Step 1980000 ----- CPU = 5569.6779 (sec) ----------------
	-TotEng = -3350.7071 KinEng = 681.1356 Temp = 314.4590
	-PotEng = -4031.8427 E_bond = 0.1445 E_angle = 5.3164
	-E_dihed = 0.3113 E_impro = 0.0000 E_vdwl = 746.1572
	-E_coul = 14700.2150 E_long = -19483.9871 Press = -624.8758
	-Volume = 11111.8406
	+ 2 1.08996 6.03451e-06
	+ 4 0.94496 0
	+ 5 0.99996 1.18926e-05
	+ 6 109.47 0.00117878
	+---------------- Step 1980000 ----- CPU = 6619.9358 (sec) ----------------
	+TotEng = -3304.6910 KinEng = 685.4458 Temp = 316.4489
	+PotEng = -3990.1368 E_bond = 0.9090 E_angle = 3.6051
	+E_dihed = 1.2514 E_impro = 0.0000 E_vdwl = 722.5980
	+E_coul = 14808.0334 E_long = -19526.5336 Press = -571.1229
	+Volume = 10889.3233
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 1.09009 2.51555e-06
	- 4 0.945081 0
	- 5 1.00009 6.2927e-06
	- 6 109.47 0.000662704
	----------------- Step 1985000 ----- CPU = 5583.8263 (sec) ----------------
	-TotEng = -3391.1110 KinEng = 655.0320 Temp = 302.4078
	-PotEng = -4046.1430 E_bond = 0.9945 E_angle = 1.5440
	-E_dihed = 1.2313 E_impro = 0.0000 E_vdwl = 755.9494
	-E_coul = 14678.9660 E_long = -19484.8283 Press = -84.2388
	-Volume = 10789.8918
	+ 2 1.09006 1.57593e-07
	+ 4 0.945052 0
	+ 5 1.00006 3.34281e-06
	+ 6 109.47 0.000384297
	+---------------- Step 1985000 ----- CPU = 6636.7014 (sec) ----------------
	+TotEng = -3367.0002 KinEng = 622.0045 Temp = 287.1600
	+PotEng = -3989.0046 E_bond = 0.6067 E_angle = 3.9976
	+E_dihed = 1.4161 E_impro = 0.0000 E_vdwl = 814.2646
	+E_coul = 14715.9879 E_long = -19525.2775 Press = 1217.2759
	+Volume = 10877.8076
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 1.0899 4.52208e-06
	- 4 0.944913 0
	- 5 0.999908 6.70423e-06
	- 6 109.47 0.000662564
	----------------- Step 1990000 ----- CPU = 5597.8926 (sec) ----------------
	-TotEng = -3350.6083 KinEng = 653.5389 Temp = 301.7185
	-PotEng = -4004.1472 E_bond = 0.7842 E_angle = 4.6945
	-E_dihed = 0.7600 E_impro = 0.0000 E_vdwl = 711.8769
	-E_coul = 14760.4022 E_long = -19482.6650 Press = -719.8554
	-Volume = 11037.1337
	+ 2 1.08998 1.35055e-06
	+ 4 0.944985 0
	+ 5 0.999985 3.87766e-06
	+ 6 109.47 0.000391376
	+---------------- Step 1990000 ----- CPU = 6653.5922 (sec) ----------------
	+TotEng = -3422.5311 KinEng = 653.6193 Temp = 301.7556
	+PotEng = -4076.1504 E_bond = 0.7696 E_angle = 3.8141
	+E_dihed = 0.1837 E_impro = 0.0000 E_vdwl = 723.9754
	+E_coul = 14720.6697 E_long = -19525.5629 Press = -1272.8100
	+Volume = 11134.3005
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 1.09009 6.83044e-07
	- 4 0.945082 0
	- 5 1.00009 4.91602e-06
	- 6 109.47 0.000362126
	----------------- Step 1995000 ----- CPU = 5612.8069 (sec) ----------------
	-TotEng = -3410.0345 KinEng = 691.8617 Temp = 319.4109
	-PotEng = -4101.8962 E_bond = 0.1371 E_angle = 3.7245
	-E_dihed = 0.4268 E_impro = 0.0000 E_vdwl = 842.2179
	-E_coul = 14537.4714 E_long = -19485.8739 Press = 910.5499
	-Volume = 10987.3729
	+ 2 1.09012 9.98063e-07
	+ 4 0.945107 0
	+ 5 1.00011 5.93786e-06
	+ 6 109.47 0.00059238
	+---------------- Step 1995000 ----- CPU = 6670.4176 (sec) ----------------
	+TotEng = -3405.3607 KinEng = 648.5664 Temp = 299.4228
	+PotEng = -4053.9271 E_bond = 0.7261 E_angle = 1.9569
	+E_dihed = 0.1006 E_impro = 0.0000 E_vdwl = 776.7034
	+E_coul = 14689.2633 E_long = -19522.6775 Press = 147.1069
	+Volume = 10976.2384
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 1.09015 3.66332e-06
	- 4 0.945129 0
	- 5 1.00014 9.39747e-06
	- 6 109.47 0.000670722
	----------------- Step 2000000 ----- CPU = 5627.2646 (sec) ----------------
	-TotEng = -3445.0210 KinEng = 614.5906 Temp = 283.7372
	-PotEng = -4059.6115 E_bond = 0.1143 E_angle = 4.3580
	-E_dihed = 1.3609 E_impro = 0.0000 E_vdwl = 801.2169
	-E_coul = 14614.5329 E_long = -19481.1944 Press = 383.5361
	-Volume = 10924.2864
	+ 2 1.08997 2.18516e-06
	+ 4 0.944973 0
	+ 5 0.999972 9.12187e-06
	+ 6 109.47 0.000693448
	+---------------- Step 2000000 ----- CPU = 6686.7233 (sec) ----------------
	+TotEng = -3442.4371 KinEng = 643.3469 Temp = 297.0132
	+PotEng = -4085.7841 E_bond = 0.0270 E_angle = 4.0482
	+E_dihed = 0.9225 E_impro = 0.0000 E_vdwl = 855.3719
	+E_coul = 14576.3353 E_long = -19522.4889 Press = 1009.9195
	+Volume = 10955.5923
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 1.09 4.91473e-06
	- 4 0.945002 0
	- 5 1 1.59489e-05
	- 6 109.47 0.00135601
	----------------- Step 2005000 ----- CPU = 5640.4865 (sec) ----------------
	-TotEng = -3365.7691 KinEng = 605.1071 Temp = 279.3590
	-PotEng = -3970.8762 E_bond = 1.9599 E_angle = 2.1454
	-E_dihed = 1.3848 E_impro = 0.0000 E_vdwl = 757.9689
	-E_coul = 14751.1814 E_long = -19485.5165 Press = -197.6785
	-Volume = 11107.0491
	+ 2 1.08984 5.23984e-06
	+ 4 0.944862 0
	+ 5 0.999853 1.50941e-05
	+ 6 109.47 0.000841076
	+---------------- Step 2005000 ----- CPU = 6702.1661 (sec) ----------------
	+TotEng = -3429.6638 KinEng = 649.2619 Temp = 299.7439
	+PotEng = -4078.9257 E_bond = 0.0248 E_angle = 4.2657
	+E_dihed = 0.4605 E_impro = 0.0000 E_vdwl = 775.7664
	+E_coul = 14663.6923 E_long = -19523.1355 Press = -305.1246
	+Volume = 11024.1513
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 1.08995 2.54219e-06
	- 4 0.944952 0
	- 5 0.999951 1.00348e-05
	- 6 109.47 0.000848704
	----------------- Step 2010000 ----- CPU = 5654.1290 (sec) ----------------
	-TotEng = -3402.8016 KinEng = 642.0610 Temp = 296.4195
	-PotEng = -4044.8626 E_bond = 0.0067 E_angle = 3.7711
	-E_dihed = 0.1901 E_impro = 0.0000 E_vdwl = 725.9190
	-E_coul = 14709.4170 E_long = -19484.1665 Press = -996.3816
	-Volume = 10938.0678
	+ 2 1.09008 3.08547e-06
	+ 4 0.945072 0
	+ 5 1.00008 1.68655e-05
	+ 6 109.47 0.00111996
	+---------------- Step 2010000 ----- CPU = 6717.9324 (sec) ----------------
	+TotEng = -3339.9449 KinEng = 691.4615 Temp = 319.2261
	+PotEng = -4031.4063 E_bond = 0.3900 E_angle = 2.5102
	+E_dihed = 0.9046 E_impro = 0.0000 E_vdwl = 774.8971
	+E_coul = 14713.6618 E_long = -19523.7701 Press = 420.2035
	+Volume = 11013.7801
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 1.08987 1.16867e-07
	- 4 0.94489 0
	- 5 0.999885 4.53535e-06
	- 6 109.47 0.000364896
	----------------- Step 2015000 ----- CPU = 5666.9677 (sec) ----------------
	-TotEng = -3413.5226 KinEng = 655.3215 Temp = 302.5414
	-PotEng = -4068.8441 E_bond = 0.1606 E_angle = 3.4995
	-E_dihed = 0.6432 E_impro = 0.0000 E_vdwl = 767.1252
	-E_coul = 14645.0482 E_long = -19485.3208 Press = -375.9086
	-Volume = 11006.4437
	+ 2 1.08995 1.51701e-07
	+ 4 0.944953 0
	+ 5 0.999951 5.89291e-06
	+ 6 109.47 0.000412051
	+---------------- Step 2015000 ----- CPU = 6733.9483 (sec) ----------------
	+TotEng = -3314.6716 KinEng = 673.3123 Temp = 310.8473
	+PotEng = -3987.9840 E_bond = 0.2219 E_angle = 3.1530
	+E_dihed = 0.2817 E_impro = 0.0000 E_vdwl = 725.4612
	+E_coul = 14805.7539 E_long = -19522.8557 Press = -727.2568
	+Volume = 11069.6463
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 1.09002 5.52139e-06
	- 4 0.945023 0
	- 5 1.00002 1.30781e-05
	- 6 109.47 0.000962074
	----------------- Step 2020000 ----- CPU = 5681.0084 (sec) ----------------
	-TotEng = -3382.8087 KinEng = 670.8079 Temp = 309.6910
	-PotEng = -4053.6166 E_bond = 1.1788 E_angle = 4.1838
	-E_dihed = 0.1420 E_impro = 0.0000 E_vdwl = 726.2627
	-E_coul = 14699.5503 E_long = -19484.9341 Press = -1052.1498
	-Volume = 10904.8859
	+ 2 1.09013 3.31036e-06
	+ 4 0.945115 0
	+ 5 1.00012 1.09696e-05
	+ 6 109.47 0.000822977
	+---------------- Step 2020000 ----- CPU = 6750.1940 (sec) ----------------
	+TotEng = -3377.9100 KinEng = 682.8677 Temp = 315.2587
	+PotEng = -4060.7777 E_bond = 1.1792 E_angle = 3.7412
	+E_dihed = 0.2260 E_impro = 0.0000 E_vdwl = 775.9488
	+E_coul = 14680.9186 E_long = -19522.7915 Press = 63.0014
	+Volume = 10938.8232
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 1.09007 1.06709e-06
	- 4 0.94506 0
	- 5 1.00006 4.404e-06
	- 6 109.47 0.000500428
	----------------- Step 2025000 ----- CPU = 5693.9591 (sec) ----------------
	-TotEng = -3413.6787 KinEng = 647.5431 Temp = 298.9504
	-PotEng = -4061.2219 E_bond = 1.5775 E_angle = 2.5765
	-E_dihed = 1.3543 E_impro = 0.0000 E_vdwl = 775.1997
	-E_coul = 14642.6148 E_long = -19484.5446 Press = -213.3158
	-Volume = 10969.7733
	+ 2 1.08998 2.57314e-06
	+ 4 0.944981 0
	+ 5 0.999981 1.17871e-05
	+ 6 109.47 0.000608755
	+---------------- Step 2025000 ----- CPU = 6765.9607 (sec) ----------------
	+TotEng = -3343.8148 KinEng = 635.9169 Temp = 293.5829
	+PotEng = -3979.7317 E_bond = 0.6228 E_angle = 3.0881
	+E_dihed = 0.1010 E_impro = 0.0000 E_vdwl = 766.0247
	+E_coul = 14775.7555 E_long = -19525.3238 Press = 294.9518
	+Volume = 10954.1754
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 1.09 5.86304e-07
	- 4 0.945004 0
	- 5 1.00001 4.89965e-06
	- 6 109.47 0.000451531
	----------------- Step 2030000 ----- CPU = 5707.7838 (sec) ----------------
	-TotEng = -3404.0091 KinEng = 644.3344 Temp = 297.4690
	-PotEng = -4048.3434 E_bond = 1.4442 E_angle = 2.8279
	-E_dihed = 0.6052 E_impro = 0.0000 E_vdwl = 792.6956
	-E_coul = 14638.9526 E_long = -19484.8689 Press = 577.9591
	-Volume = 10803.6475
	+ 2 1.09011 2.28205e-06
	+ 4 0.945092 0
	+ 5 1.0001 8.9943e-06
	+ 6 109.47 0.000671116
	+---------------- Step 2030000 ----- CPU = 6783.5862 (sec) ----------------
	+TotEng = -3354.5469 KinEng = 643.6639 Temp = 297.1595
	+PotEng = -3998.2108 E_bond = 0.2576 E_angle = 6.0636
	+E_dihed = 0.2635 E_impro = 0.0000 E_vdwl = 837.4302
	+E_coul = 14682.7528 E_long = -19524.9784 Press = 1425.6956
	+Volume = 11108.2308
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 1.09 2.7587e-06
	- 4 0.945003 0
	- 5 1 1.59522e-05
	- 6 109.47 0.00157148
	----------------- Step 2035000 ----- CPU = 5721.8078 (sec) ----------------
	-TotEng = -3329.7400 KinEng = 676.7225 Temp = 312.4216
	-PotEng = -4006.4625 E_bond = 0.0492 E_angle = 5.9221
	-E_dihed = 0.3345 E_impro = 0.0000 E_vdwl = 730.0517
	-E_coul = 14742.6009 E_long = -19485.4208 Press = -341.1974
	-Volume = 10777.2673
	+ 2 1.08998 7.37336e-07
	+ 4 0.944982 0
	+ 5 0.999982 5.28276e-06
	+ 6 109.47 0.000452095
	+---------------- Step 2035000 ----- CPU = 6800.6045 (sec) ----------------
	+TotEng = -3393.9189 KinEng = 638.2241 Temp = 294.6481
	+PotEng = -4032.1429 E_bond = 0.3418 E_angle = 3.2369
	+E_dihed = 0.5525 E_impro = 0.0000 E_vdwl = 794.8564
	+E_coul = 14693.7200 E_long = -19524.8506 Press = 314.5638
	+Volume = 10905.0158
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 1.08987 2.09506e-06
	- 4 0.944891 0
	- 5 0.999882 9.23278e-06
	- 6 109.47 0.000799716
	----------------- Step 2040000 ----- CPU = 5736.1535 (sec) ----------------
	-TotEng = -3378.0055 KinEng = 621.3966 Temp = 286.8794
	-PotEng = -3999.4021 E_bond = 0.0743 E_angle = 5.5143
	-E_dihed = 1.4345 E_impro = 0.0000 E_vdwl = 790.7247
	-E_coul = 14685.3561 E_long = -19482.5060 Press = 657.9788
	-Volume = 10928.7437
	+ 2 1.08985 1.34237e-06
	+ 4 0.944872 0
	+ 5 0.999865 3.95839e-06
	+ 6 109.47 0.000352882
	+---------------- Step 2040000 ----- CPU = 6818.0687 (sec) ----------------
	+TotEng = -3357.1702 KinEng = 679.3336 Temp = 313.6271
	+PotEng = -4036.5038 E_bond = 0.3594 E_angle = 2.4296
	+E_dihed = 0.6011 E_impro = 0.0000 E_vdwl = 784.2141
	+E_coul = 14698.8999 E_long = -19523.0079 Press = 435.5158
	+Volume = 10769.7933
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 1.09009 2.30388e-07
	- 4 0.945082 1.11022e-15
	- 5 1.00009 4.4769e-06
	- 6 109.47 0.000378893
	----------------- Step 2045000 ----- CPU = 5750.2436 (sec) ----------------
	-TotEng = -3435.1721 KinEng = 621.8050 Temp = 287.0679
	-PotEng = -4056.9771 E_bond = 0.2783 E_angle = 5.3775
	-E_dihed = 1.3354 E_impro = 0.0000 E_vdwl = 829.4743
	-E_coul = 14591.6430 E_long = -19485.0856 Press = 1253.0866
	-Volume = 10797.3999
	+ 2 1.09004 3.67968e-07
	+ 4 0.945032 0
	+ 5 1.00003 4.01452e-06
	+ 6 109.47 0.000489375
	+---------------- Step 2045000 ----- CPU = 6835.0918 (sec) ----------------
	+TotEng = -3399.3062 KinEng = 653.7592 Temp = 301.8202
	+PotEng = -4053.0654 E_bond = 0.4776 E_angle = 4.4003
	+E_dihed = 0.1504 E_impro = 0.0000 E_vdwl = 774.9312
	+E_coul = 14687.5990 E_long = -19520.6239 Press = 281.3567
	+Volume = 10813.4602
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 1.09001 2.40454e-07
	- 4 0.945011 0
	- 5 1.00001 4.55776e-06
	- 6 109.47 0.000363082
	----------------- Step 2050000 ----- CPU = 5764.1475 (sec) ----------------
	-TotEng = -3410.1312 KinEng = 624.3669 Temp = 288.2507
	-PotEng = -4034.4981 E_bond = 0.1419 E_angle = 2.8457
	-E_dihed = 0.1085 E_impro = 0.0000 E_vdwl = 766.0217
	-E_coul = 14680.2628 E_long = -19483.8788 Press = -84.0365
	-Volume = 10899.1677
	+ 2 1.08998 2.21979e-07
	+ 4 0.944982 0
	+ 5 0.999981 4.79408e-06
	+ 6 109.47 0.000377194
	+---------------- Step 2050000 ----- CPU = 6852.0452 (sec) ----------------
	+TotEng = -3362.2231 KinEng = 661.1552 Temp = 305.2347
	+PotEng = -4023.3783 E_bond = 1.0194 E_angle = 4.2569
	+E_dihed = 0.1626 E_impro = 0.0000 E_vdwl = 795.3241
	+E_coul = 14701.5382 E_long = -19525.6795 Press = 223.0817
	+Volume = 11000.1572
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 1.08994 3.40066e-07
	- 4 0.944946 0
	- 5 0.999943 3.75819e-06
	- 6 109.47 0.000367078
	----------------- Step 2055000 ----- CPU = 5778.2067 (sec) ----------------
	-TotEng = -3345.2916 KinEng = 672.8242 Temp = 310.6219
	-PotEng = -4018.1158 E_bond = 0.2826 E_angle = 3.6322
	-E_dihed = 0.1375 E_impro = 0.0000 E_vdwl = 713.2918
	-E_coul = 14749.2546 E_long = -19484.7145 Press = -1269.6478
	-Volume = 11080.8452
	+ 2 1.09026 1.51043e-07
	+ 4 0.945224 0
	+ 5 1.00024 3.57077e-06
	+ 6 109.47 0.000413641
	+---------------- Step 2055000 ----- CPU = 6869.5056 (sec) ----------------
	+TotEng = -3377.8893 KinEng = 635.6693 Temp = 293.4686
	+PotEng = -4013.5586 E_bond = 0.3833 E_angle = 4.4796
	+E_dihed = 0.1768 E_impro = 0.0000 E_vdwl = 778.8194
	+E_coul = 14725.2448 E_long = -19522.6624 Press = 341.6530
	+Volume = 10819.0860
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 1.09007 4.562e-06
	- 4 0.945061 0
	- 5 1.00006 6.83556e-06
	- 6 109.47 0.000643643
	----------------- Step 2060000 ----- CPU = 5792.5142 (sec) ----------------
	-TotEng = -3352.6205 KinEng = 617.6865 Temp = 285.1665
	-PotEng = -3970.3070 E_bond = 1.8548 E_angle = 6.9333
	-E_dihed = 0.2098 E_impro = 0.0000 E_vdwl = 766.8591
	-E_coul = 14734.4248 E_long = -19480.5887 Press = -125.0267
	-Volume = 11174.4476
	+ 2 1.09004 1.31373e-06
	+ 4 0.945039 0
	+ 5 1.00004 1.14481e-05
	+ 6 109.47 0.000855585
	+---------------- Step 2060000 ----- CPU = 6886.4800 (sec) ----------------
	+TotEng = -3393.7274 KinEng = 663.7144 Temp = 306.4162
	+PotEng = -4057.4418 E_bond = 0.2189 E_angle = 4.0729
	+E_dihed = 0.2667 E_impro = 0.0000 E_vdwl = 780.5049
	+E_coul = 14681.7671 E_long = -19524.2723 Press = -51.8822
	+Volume = 11050.9571
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 1.09006 5.69568e-06
	- 4 0.945053 0
	- 5 1.00006 1.3493e-05
	- 6 109.47 0.000959148
	----------------- Step 2065000 ----- CPU = 5806.6352 (sec) ----------------
	-TotEng = -3359.2413 KinEng = 658.7921 Temp = 304.1437
	-PotEng = -4018.0334 E_bond = 0.2409 E_angle = 7.2513
	-E_dihed = 0.0546 E_impro = 0.0000 E_vdwl = 770.5901
	-E_coul = 14687.4907 E_long = -19483.6610 Press = 71.0892
	-Volume = 10995.1456
	+ 2 1.09011 2.15104e-06
	+ 4 0.945095 0
	+ 5 1.0001 6.59554e-06
	+ 6 109.47 0.000656423
	+---------------- Step 2065000 ----- CPU = 6903.7449 (sec) ----------------
	+TotEng = -3384.4423 KinEng = 646.3596 Temp = 298.4040
	+PotEng = -4030.8019 E_bond = 0.2318 E_angle = 3.1208
	+E_dihed = 0.3070 E_impro = 0.0000 E_vdwl = 735.2123
	+E_coul = 14754.4236 E_long = -19524.0974 Press = -948.9927
	+Volume = 11197.9178
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 1.09003 2.95368e-07
	- 4 0.945026 0
	- 5 1.00003 3.94965e-06
	- 6 109.47 0.000406337
	----------------- Step 2070000 ----- CPU = 5820.9140 (sec) ----------------
	-TotEng = -3407.3468 KinEng = 634.4584 Temp = 292.9096
	-PotEng = -4041.8052 E_bond = 0.4674 E_angle = 3.2469
	-E_dihed = 0.6437 E_impro = 0.0000 E_vdwl = 775.8885
	-E_coul = 14663.0508 E_long = -19485.1025 Press = 385.0115
	-Volume = 10769.2617
	+ 2 1.09004 2.3527e-07
	+ 4 0.945033 0
	+ 5 1.00004 3.7047e-06
	+ 6 109.47 0.000388299
	+---------------- Step 2070000 ----- CPU = 6921.0248 (sec) ----------------
	+TotEng = -3401.6596 KinEng = 646.5366 Temp = 298.4857
	+PotEng = -4048.1963 E_bond = 0.3731 E_angle = 2.9931
	+E_dihed = 0.6599 E_impro = 0.0000 E_vdwl = 757.6219
	+E_coul = 14716.6143 E_long = -19526.4585 Press = -192.9335
	+Volume = 10821.3744
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 1.09003 7.22792e-07
	- 4 0.945022 0
	- 5 1.00002 7.24076e-06
	- 6 109.47 0.000886675
	----------------- Step 2075000 ----- CPU = 5834.9146 (sec) ----------------
	-TotEng = -3423.7603 KinEng = 658.6754 Temp = 304.0899
	-PotEng = -4082.4357 E_bond = 0.3156 E_angle = 3.5300
	-E_dihed = 0.1840 E_impro = 0.0000 E_vdwl = 781.7573
	-E_coul = 14618.1375 E_long = -19486.3600 Press = 153.7153
	-Volume = 10886.4980
	+ 2 1.08997 6.19922e-07
	+ 4 0.944969 0
	+ 5 0.999968 8.39936e-06
	+ 6 109.47 0.000715159
	+---------------- Step 2075000 ----- CPU = 6938.2102 (sec) ----------------
	+TotEng = -3370.3689 KinEng = 687.7420 Temp = 317.5090
	+PotEng = -4058.1110 E_bond = 0.0137 E_angle = 2.6219
	+E_dihed = 0.3896 E_impro = 0.0000 E_vdwl = 773.2456
	+E_coul = 14690.6026 E_long = -19524.9843 Press = 309.7225
	+Volume = 10769.8314
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 1.08993 6.81492e-07
	- 4 0.944936 0
	- 5 0.999932 6.01023e-06
	- 6 109.47 0.000446407
	----------------- Step 2080000 ----- CPU = 5850.2587 (sec) ----------------
	-TotEng = -3390.8646 KinEng = 658.3053 Temp = 303.9190
	-PotEng = -4049.1699 E_bond = 0.5558 E_angle = 4.5481
	-E_dihed = 0.9640 E_impro = 0.0000 E_vdwl = 811.4417
	-E_coul = 14619.1556 E_long = -19485.8351 Press = 498.6750
	-Volume = 11045.9783
	+ 2 1.09004 3.23146e-07
	+ 4 0.945038 0
	+ 5 1.00004 3.8075e-06
	+ 6 109.47 0.000485167
	+---------------- Step 2080000 ----- CPU = 6955.3426 (sec) ----------------
	+TotEng = -3362.4001 KinEng = 668.3595 Temp = 308.5607
	+PotEng = -4030.7596 E_bond = 0.1116 E_angle = 3.0042
	+E_dihed = 0.8102 E_impro = 0.0000 E_vdwl = 757.0535
	+E_coul = 14733.7615 E_long = -19525.5006 Press = 191.5044
	+Volume = 10825.3868
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 1.09005 1.47258e-07
	- 4 0.945044 0
	- 5 1.00005 3.36143e-06
	- 6 109.47 0.000363142
	----------------- Step 2085000 ----- CPU = 5864.3943 (sec) ----------------
	-TotEng = -3431.2305 KinEng = 660.8914 Temp = 305.1129
	-PotEng = -4092.1218 E_bond = 0.7273 E_angle = 4.5800
	-E_dihed = 0.6214 E_impro = 0.0000 E_vdwl = 764.6399
	-E_coul = 14622.4599 E_long = -19485.1504 Press = -803.2488
	-Volume = 11036.1136
	+ 2 1.08992 4.24208e-07
	+ 4 0.944927 0
	+ 5 0.999924 4.71225e-06
	+ 6 109.47 0.000466785
	+---------------- Step 2085000 ----- CPU = 6972.6408 (sec) ----------------
	+TotEng = -3409.2998 KinEng = 636.5621 Temp = 293.8808
	+PotEng = -4045.8619 E_bond = 0.3682 E_angle = 4.1398
	+E_dihed = 0.2836 E_impro = 0.0000 E_vdwl = 735.0238
	+E_coul = 14739.6948 E_long = -19525.3721 Press = -963.5653
	+Volume = 11065.9994
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 1.09004 1.60296e-06
	- 4 0.945032 0
	- 5 1.00003 5.37861e-06
	- 6 109.47 0.000494543
	----------------- Step 2090000 ----- CPU = 5878.6808 (sec) ----------------
	-TotEng = -3382.1557 KinEng = 654.3089 Temp = 302.0740
	-PotEng = -4036.4647 E_bond = 0.0960 E_angle = 3.5945
	-E_dihed = 1.3442 E_impro = 0.0000 E_vdwl = 767.0488
	-E_coul = 14677.6902 E_long = -19486.2384 Press = 138.4038
	-Volume = 10851.0905
	+ 2 1.09009 7.49407e-07
	+ 4 0.945074 0
	+ 5 1.00008 1.04885e-05
	+ 6 109.47 0.000854025
	+---------------- Step 2090000 ----- CPU = 6990.1580 (sec) ----------------
	+TotEng = -3380.8269 KinEng = 640.3592 Temp = 295.6338
	+PotEng = -4021.1861 E_bond = 0.7480 E_angle = 4.8274
	+E_dihed = 1.2268 E_impro = 0.0000 E_vdwl = 752.4296
	+E_coul = 14743.9350 E_long = -19524.3528 Press = -418.7420
	+Volume = 11081.4707
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 1.08998 9.12379e-07
	- 4 0.944979 0
	- 5 0.999978 7.69327e-06
	- 6 109.47 0.000817486
	----------------- Step 2095000 ----- CPU = 5892.8710 (sec) ----------------
	-TotEng = -3345.9378 KinEng = 650.5052 Temp = 300.3179
	-PotEng = -3996.4430 E_bond = 0.7188 E_angle = 6.9376
	-E_dihed = 0.3744 E_impro = 0.0000 E_vdwl = 738.6731
	-E_coul = 14739.8989 E_long = -19483.0458 Press = 159.8388
	-Volume = 10677.3748
	+ 2 1.08994 3.80041e-07
	+ 4 0.944944 0
	+ 5 0.999942 4.62742e-06
	+ 6 109.47 0.000420248
	+---------------- Step 2095000 ----- CPU = 7007.4031 (sec) ----------------
	+TotEng = -3360.7690 KinEng = 641.4240 Temp = 296.1254
	+PotEng = -4002.1930 E_bond = 0.3502 E_angle = 4.8183
	+E_dihed = 2.6310 E_impro = 0.0000 E_vdwl = 775.8055
	+E_coul = 14739.1079 E_long = -19524.9059 Press = 7.2384
	+Volume = 11133.0606
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 1.09004 3.85184e-06
	- 4 0.945034 0
	- 5 1.00004 9.55403e-06
	- 6 109.47 0.000830107
	----------------- Step 2100000 ----- CPU = 5908.2530 (sec) ----------------
	-TotEng = -3389.9846 KinEng = 634.3386 Temp = 292.8543
	-PotEng = -4024.3232 E_bond = 0.5004 E_angle = 6.2584
	-E_dihed = 1.9428 E_impro = 0.0000 E_vdwl = 791.1213
	-E_coul = 14661.3254 E_long = -19485.4714 Press = 620.7996
	-Volume = 10969.1437
	+ 2 1.09002 4.43953e-07
	+ 4 0.945013 0
	+ 5 1.00001 5.15355e-06
	+ 6 109.47 0.000513606
	+---------------- Step 2100000 ----- CPU = 7024.5299 (sec) ----------------
	+TotEng = -3399.5967 KinEng = 623.0464 Temp = 287.6410
	+PotEng = -4022.6431 E_bond = 0.2302 E_angle = 6.9758
	+E_dihed = 0.4473 E_impro = 0.0000 E_vdwl = 783.7352
	+E_coul = 14711.9181 E_long = -19525.9496 Press = -238.2940
	+Volume = 11098.8240
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 1.09 1.51911e-06
	- 4 0.945 1.33227e-15
	- 5 1 9.27501e-06
	- 6 109.47 0.000839391
	----------------- Step 2105000 ----- CPU = 5922.4199 (sec) ----------------
	-TotEng = -3349.9647 KinEng = 650.0319 Temp = 300.0994
	-PotEng = -3999.9966 E_bond = 0.2482 E_angle = 4.9052
	-E_dihed = 1.1893 E_impro = 0.0000 E_vdwl = 761.7744
	-E_coul = 14713.4073 E_long = -19481.5210 Press = -56.5795
	-Volume = 11085.3990
	+ 2 1.08986 3.10118e-07
	+ 4 0.944879 0
	+ 5 0.999873 4.46806e-06
	+ 6 109.47 0.000378889
	+---------------- Step 2105000 ----- CPU = 7041.7186 (sec) ----------------
	+TotEng = -3395.9837 KinEng = 645.8999 Temp = 298.1918
	+PotEng = -4041.8837 E_bond = 1.0353 E_angle = 2.0640
	+E_dihed = 0.8545 E_impro = 0.0000 E_vdwl = 727.3026
	+E_coul = 14752.1231 E_long = -19525.2632 Press = -1110.1519
	+Volume = 10948.2781
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 1.09004 1.39624e-06
	- 4 0.945036 0
	- 5 1.00004 8.2564e-06
	- 6 109.47 0.000549621
	----------------- Step 2110000 ----- CPU = 5936.5116 (sec) ----------------
	-TotEng = -3329.2613 KinEng = 682.7367 Temp = 315.1982
	-PotEng = -4011.9981 E_bond = 0.1632 E_angle = 4.2138
	-E_dihed = 0.3358 E_impro = 0.0000 E_vdwl = 764.9461
	-E_coul = 14703.5943 E_long = -19485.2513 Press = 141.5227
	-Volume = 11015.8550
	+ 2 1.08997 7.28656e-07
	+ 4 0.94497 0
	+ 5 0.999969 3.70945e-06
	+ 6 109.47 0.00038149
	+---------------- Step 2110000 ----- CPU = 7059.2200 (sec) ----------------
	+TotEng = -3353.9419 KinEng = 640.0573 Temp = 295.4944
	+PotEng = -3993.9992 E_bond = 0.4019 E_angle = 6.8726
	+E_dihed = 0.3116 E_impro = 0.0000 E_vdwl = 776.0306
	+E_coul = 14748.6092 E_long = -19526.2251 Press = 344.0700
	+Volume = 10869.8014
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 1.09003 1.69596e-06
	- 4 0.945026 0
	- 5 1.00003 4.38933e-06
	- 6 109.47 0.000400257
	----------------- Step 2115000 ----- CPU = 5951.1485 (sec) ----------------
	-TotEng = -3325.9902 KinEng = 690.7317 Temp = 318.8892
	-PotEng = -4016.7220 E_bond = 1.4146 E_angle = 4.8272
	-E_dihed = 0.8694 E_impro = 0.0000 E_vdwl = 702.8615
	-E_coul = 14757.4797 E_long = -19484.1744 Press = -1411.4172
	-Volume = 11055.9477
	+ 2 1.09002 3.63994e-06
	+ 4 0.945019 0
	+ 5 1.00002 5.59969e-06
	+ 6 109.47 0.000540688
	+---------------- Step 2115000 ----- CPU = 7076.8185 (sec) ----------------
	+TotEng = -3320.7190 KinEng = 702.9861 Temp = 324.5467
	+PotEng = -4023.7051 E_bond = 1.0531 E_angle = 3.8440
	+E_dihed = 0.7679 E_impro = 0.0000 E_vdwl = 757.7845
	+E_coul = 14736.4647 E_long = -19523.6194 Press = -413.7079
	+Volume = 11151.8436
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 1.09 5.24003e-06
	- 4 0.945001 0
	- 5 1 8.62648e-06
	- 6 109.47 0.000925297
	----------------- Step 2120000 ----- CPU = 5965.9862 (sec) ----------------
	-TotEng = -3411.5756 KinEng = 621.5417 Temp = 286.9464
	-PotEng = -4033.1173 E_bond = 0.1570 E_angle = 8.1526
	-E_dihed = 0.3563 E_impro = 0.0000 E_vdwl = 749.8740
	-E_coul = 14692.2784 E_long = -19483.9357 Press = -572.1156
	-Volume = 10983.6511
	+ 2 1.09003 6.01434e-08
	+ 4 0.945022 0
	+ 5 1.00002 4.21365e-06
	+ 6 109.47 0.000355023
	+---------------- Step 2120000 ----- CPU = 7094.3836 (sec) ----------------
	+TotEng = -3358.6939 KinEng = 628.1869 Temp = 290.0142
	+PotEng = -3986.8808 E_bond = 0.0809 E_angle = 3.8909
	+E_dihed = 0.4737 E_impro = 0.0000 E_vdwl = 756.3214
	+E_coul = 14776.4791 E_long = -19524.1267 Press = -77.0750
	+Volume = 10988.4758
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 1.08994 2.09103e-06
	- 4 0.944947 0
	- 5 0.999945 6.38568e-06
	- 6 109.47 0.000637528
	----------------- Step 2125000 ----- CPU = 5980.7580 (sec) ----------------
	-TotEng = -3350.5581 KinEng = 657.9291 Temp = 303.7453
	-PotEng = -4008.4872 E_bond = 0.2307 E_angle = 5.6961
	-E_dihed = 1.1603 E_impro = 0.0000 E_vdwl = 761.9026
	-E_coul = 14705.6430 E_long = -19483.1199 Press = 445.9617
	-Volume = 10657.0542
	+ 2 1.09004 1.39688e-06
	+ 4 0.945033 0
	+ 5 1.00004 8.36892e-06
	+ 6 109.47 0.000637547
	+---------------- Step 2125000 ----- CPU = 7110.9041 (sec) ----------------
	+TotEng = -3357.8357 KinEng = 672.5182 Temp = 310.4806
	+PotEng = -4030.3539 E_bond = 0.3069 E_angle = 4.3198
	+E_dihed = 0.4194 E_impro = 0.0000 E_vdwl = 799.1236
	+E_coul = 14685.4235 E_long = -19519.9470 Press = 474.1666
	+Volume = 11098.2660
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 1.09007 6.91608e-07
	- 4 0.945063 0
	- 5 1.00007 3.73204e-06
	- 6 109.47 0.000363379
	----------------- Step 2130000 ----- CPU = 5993.9469 (sec) ----------------
	-TotEng = -3344.8537 KinEng = 692.8745 Temp = 319.8785
	-PotEng = -4037.7282 E_bond = 0.0326 E_angle = 3.9897
	-E_dihed = 0.6755 E_impro = 0.0000 E_vdwl = 797.8672
	-E_coul = 14641.9470 E_long = -19482.2402 Press = 282.0525
	-Volume = 11213.9828
	+ 2 1.08989 7.50751e-07
	+ 4 0.944907 0
	+ 5 0.999902 4.48291e-06
	+ 6 109.47 0.00043819
	+---------------- Step 2130000 ----- CPU = 7126.0762 (sec) ----------------
	+TotEng = -3451.2447 KinEng = 621.3881 Temp = 286.8754
	+PotEng = -4072.6328 E_bond = 0.3143 E_angle = 5.0840
	+E_dihed = 0.1145 E_impro = 0.0000 E_vdwl = 752.6863
	+E_coul = 14691.2643 E_long = -19522.0962 Press = -676.1134
	+Volume = 10890.6550
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 1.08999 1.63695e-06
	- 4 0.944997 0
	- 5 0.999996 5.53383e-06
	- 6 109.47 0.000496273
	----------------- Step 2135000 ----- CPU = 6007.5268 (sec) ----------------
	-TotEng = -3350.5797 KinEng = 664.4197 Temp = 306.7418
	-PotEng = -4014.9994 E_bond = 0.8452 E_angle = 5.2359
	-E_dihed = 1.3578 E_impro = 0.0000 E_vdwl = 797.7206
	-E_coul = 14662.1307 E_long = -19482.2897 Press = 981.5440
	-Volume = 10710.1304
	+ 2 1.09011 2.11322e-06
	+ 4 0.945094 0
	+ 5 1.0001 7.09857e-06
	+ 6 109.47 0.000725092
	+---------------- Step 2135000 ----- CPU = 7141.1543 (sec) ----------------
	+TotEng = -3348.0534 KinEng = 654.3065 Temp = 302.0728
	+PotEng = -4002.3599 E_bond = 0.1847 E_angle = 3.1717
	+E_dihed = 0.1816 E_impro = 0.0000 E_vdwl = 768.4698
	+E_coul = 14749.8712 E_long = -19524.2390 Press = -2.7210
	+Volume = 11152.4215
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 1.08995 4.14289e-07
	- 4 0.944958 0
	- 5 0.999957 4.51258e-06
	- 6 109.47 0.000419429
	----------------- Step 2140000 ----- CPU = 6021.2368 (sec) ----------------
	-TotEng = -3399.8262 KinEng = 666.2470 Temp = 307.5854
	-PotEng = -4066.0733 E_bond = 2.3587 E_angle = 5.8731
	-E_dihed = 1.0367 E_impro = 0.0000 E_vdwl = 839.6869
	-E_coul = 14569.7919 E_long = -19484.8206 Press = 915.1610
	-Volume = 10880.5840
	+ 2 1.09005 9.04001e-07
	+ 4 0.945042 0
	+ 5 1.00005 1.01002e-05
	+ 6 109.47 0.000528545
	+---------------- Step 2140000 ----- CPU = 7156.4423 (sec) ----------------
	+TotEng = -3379.6237 KinEng = 615.0269 Temp = 283.9387
	+PotEng = -3994.6507 E_bond = 0.1706 E_angle = 6.0624
	+E_dihed = 1.6325 E_impro = 0.0000 E_vdwl = 790.8089
	+E_coul = 14729.1613 E_long = -19522.4863 Press = 641.2852
	+Volume = 10966.6597
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 1.0901 8.34291e-07
	- 4 0.945087 0
	- 5 1.00009 5.16932e-06
	- 6 109.47 0.000483871
	----------------- Step 2145000 ----- CPU = 6035.2497 (sec) ----------------
	-TotEng = -3375.2030 KinEng = 659.1449 Temp = 304.3066
	-PotEng = -4034.3479 E_bond = 1.6576 E_angle = 1.4156
	-E_dihed = 0.3804 E_impro = 0.0000 E_vdwl = 765.9860
	-E_coul = 14684.2329 E_long = -19488.0205 Press = 340.2182
	-Volume = 10860.4393
	+ 2 1.09 2.7391e-06
	+ 4 0.945 0
	+ 5 1 2.09252e-05
	+ 6 109.47 0.00153386
	+---------------- Step 2145000 ----- CPU = 7172.2689 (sec) ----------------
	+TotEng = -3331.2090 KinEng = 676.4462 Temp = 312.2941
	+PotEng = -4007.6553 E_bond = 0.2920 E_angle = 9.0816
	+E_dihed = 0.9216 E_impro = 0.0000 E_vdwl = 694.6891
	+E_coul = 14808.7487 E_long = -19521.3884 Press = -1302.1390
	+Volume = 11054.6601
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 1.09004 7.602e-07
	- 4 0.94503 0
	- 5 1.00003 4.30965e-06
	- 6 109.47 0.000400265
	----------------- Step 2150000 ----- CPU = 6049.2790 (sec) ----------------
	-TotEng = -3460.4481 KinEng = 625.5974 Temp = 288.8187
	-PotEng = -4086.0454 E_bond = 1.2917 E_angle = 5.7765
	-E_dihed = 0.4802 E_impro = 0.0000 E_vdwl = 822.5779
	-E_coul = 14568.7847 E_long = -19484.9565 Press = 348.8419
	-Volume = 10940.8394
	+ 2 1.09005 4.022e-06
	+ 4 0.945046 0
	+ 5 1.00005 1.29247e-05
	+ 6 109.47 0.000716936
	+---------------- Step 2150000 ----- CPU = 7188.5784 (sec) ----------------
	+TotEng = -3340.9549 KinEng = 668.3069 Temp = 308.5364
	+PotEng = -4009.2619 E_bond = 0.2767 E_angle = 4.4910
	+E_dihed = 0.1107 E_impro = 0.0000 E_vdwl = 734.4168
	+E_coul = 14775.9905 E_long = -19524.5475 Press = -971.9506
	+Volume = 11335.0670
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 1.08996 1.63221e-06
	- 4 0.944964 4.44089e-16
	- 5 0.999965 7.29189e-06
	- 6 109.47 0.000574334
	----------------- Step 2155000 ----- CPU = 6063.4037 (sec) ----------------
	-TotEng = -3337.2320 KinEng = 651.8335 Temp = 300.9311
	-PotEng = -3989.0655 E_bond = 0.2937 E_angle = 4.9547
	-E_dihed = 0.1861 E_impro = 0.0000 E_vdwl = 758.3554
	-E_coul = 14730.7840 E_long = -19483.6394 Press = 483.8798
	-Volume = 10715.9911
	+ 2 1.08996 1.0202e-06
	+ 4 0.944965 0
	+ 5 0.999963 5.72661e-06
	+ 6 109.47 0.000677354
	+---------------- Step 2155000 ----- CPU = 7204.9535 (sec) ----------------
	+TotEng = -3324.2290 KinEng = 666.6399 Temp = 307.7668
	+PotEng = -3990.8689 E_bond = 0.1825 E_angle = 5.1502
	+E_dihed = 1.8244 E_impro = 0.0000 E_vdwl = 766.3945
	+E_coul = 14760.0167 E_long = -19524.4372 Press = 115.9336
	+Volume = 11113.4450
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 1.08998 9.42989e-07
	- 4 0.944985 0
	- 5 0.999985 6.05212e-06
	- 6 109.47 0.000437794
	----------------- Step 2160000 ----- CPU = 6078.4299 (sec) ----------------
	-TotEng = -3398.4104 KinEng = 667.5292 Temp = 308.1774
	-PotEng = -4065.9396 E_bond = 0.1301 E_angle = 2.1694
	-E_dihed = 1.1360 E_impro = 0.0000 E_vdwl = 842.4734
	-E_coul = 14572.2312 E_long = -19484.0797 Press = 1045.9930
	-Volume = 11098.2929
	+ 2 1.09001 1.08481e-06
	+ 4 0.945007 0
	+ 5 1.00001 7.71542e-06
	+ 6 109.47 0.000775882
	+---------------- Step 2160000 ----- CPU = 7221.4762 (sec) ----------------
	+TotEng = -3332.6393 KinEng = 698.9042 Temp = 322.6622
	+PotEng = -4031.5436 E_bond = 0.8156 E_angle = 3.9574
	+E_dihed = 0.3880 E_impro = 0.0000 E_vdwl = 813.4880
	+E_coul = 14675.6290 E_long = -19525.8216 Press = 1563.3165
	+Volume = 10799.4450
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 1.09002 2.19617e-06
	- 4 0.945018 0
	- 5 1.00002 9.40942e-06
	- 6 109.47 0.000618328
	----------------- Step 2165000 ----- CPU = 6092.7098 (sec) ----------------
	-TotEng = -3395.2357 KinEng = 619.2620 Temp = 285.8939
	-PotEng = -4014.4977 E_bond = 0.1185 E_angle = 4.5171
	-E_dihed = 0.5905 E_impro = 0.0000 E_vdwl = 753.1736
	-E_coul = 14712.1444 E_long = -19485.0418 Press = -371.1700
	-Volume = 10999.0687
	+ 2 1.08994 1.75257e-06
	+ 4 0.944945 0
	+ 5 0.999942 6.71263e-06
	+ 6 109.47 0.000806961
	+---------------- Step 2165000 ----- CPU = 7238.0475 (sec) ----------------
	+TotEng = -3367.0269 KinEng = 630.2441 Temp = 290.9640
	+PotEng = -3997.2710 E_bond = 1.4872 E_angle = 3.3062
	+E_dihed = 0.5196 E_impro = 0.0000 E_vdwl = 774.9145
	+E_coul = 14745.3559 E_long = -19522.8545 Press = 751.6042
	+Volume = 10730.7561
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 1.08994 5.23821e-07
	- 4 0.944952 0
	- 5 0.99995 7.25932e-06
	- 6 109.47 0.000467832
	----------------- Step 2170000 ----- CPU = 6107.2689 (sec) ----------------
	-TotEng = -3326.0239 KinEng = 646.9480 Temp = 298.6757
	-PotEng = -3972.9719 E_bond = 0.8393 E_angle = 2.7946
	-E_dihed = 0.8323 E_impro = 0.0000 E_vdwl = 781.1925
	-E_coul = 14722.7792 E_long = -19481.4098 Press = 1072.5137
	-Volume = 10592.3212
	+ 2 1.08993 1.38216e-06
	+ 4 0.944943 0
	+ 5 0.999941 6.91707e-06
	+ 6 109.47 0.00060104
	+---------------- Step 2170000 ----- CPU = 7254.6939 (sec) ----------------
	+TotEng = -3440.3684 KinEng = 629.5128 Temp = 290.6264
	+PotEng = -4069.8811 E_bond = 0.3147 E_angle = 3.6641
	+E_dihed = 0.5149 E_impro = 0.0000 E_vdwl = 746.8500
	+E_coul = 14705.3203 E_long = -19526.5451 Press = -811.2938
	+Volume = 10976.9491
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 1.08999 8.89967e-07
	- 4 0.944991 0
	- 5 0.999991 5.43775e-06
	- 6 109.47 0.000440168
	----------------- Step 2175000 ----- CPU = 6121.4012 (sec) ----------------
	-TotEng = -3404.2494 KinEng = 651.8038 Temp = 300.9174
	-PotEng = -4056.0532 E_bond = 0.5343 E_angle = 4.0359
	-E_dihed = 0.7575 E_impro = 0.0000 E_vdwl = 739.7828
	-E_coul = 14684.3000 E_long = -19485.4637 Press = -748.6426
	-Volume = 10950.5348
	+ 2 1.09 6.67501e-07
	+ 4 0.945004 0
	+ 5 1 4.29501e-06
	+ 6 109.47 0.000409526
	+---------------- Step 2175000 ----- CPU = 7271.1764 (sec) ----------------
	+TotEng = -3469.8236 KinEng = 630.1748 Temp = 290.9320
	+PotEng = -4099.9985 E_bond = 0.1305 E_angle = 6.4855
	+E_dihed = 0.9457 E_impro = 0.0000 E_vdwl = 787.1722
	+E_coul = 14630.7723 E_long = -19525.5046 Press = -188.9743
	+Volume = 11061.0218
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 1.09006 1.6898e-06
	- 4 0.945055 0
	- 5 1.00006 1.09401e-05
	- 6 109.47 0.00107776
	----------------- Step 2180000 ----- CPU = 6135.4830 (sec) ----------------
	-TotEng = -3424.3767 KinEng = 654.2565 Temp = 302.0498
	-PotEng = -4078.6331 E_bond = 0.3649 E_angle = 1.6480
	-E_dihed = 0.3340 E_impro = 0.0000 E_vdwl = 789.4494
	-E_coul = 14615.3884 E_long = -19485.8178 Press = 108.4634
	-Volume = 11011.7438
	+ 2 1.09005 8.62991e-07
	+ 4 0.945044 1.66533e-15
	+ 5 1.00005 9.05559e-06
	+ 6 109.47 0.000756522
	+---------------- Step 2180000 ----- CPU = 7287.1434 (sec) ----------------
	+TotEng = -3398.8676 KinEng = 634.3167 Temp = 292.8442
	+PotEng = -4033.1843 E_bond = 1.2974 E_angle = 3.9600
	+E_dihed = 1.1222 E_impro = 0.0000 E_vdwl = 765.7818
	+E_coul = 14719.2805 E_long = -19524.6262 Press = 281.9714
	+Volume = 10697.7050
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 1.09001 1.52974e-06
	- 4 0.945009 0
	- 5 1.00001 7.89659e-06
	- 6 109.47 0.000526299
	----------------- Step 2185000 ----- CPU = 6149.7156 (sec) ----------------
	-TotEng = -3396.0825 KinEng = 628.2262 Temp = 290.0324
	-PotEng = -4024.3088 E_bond = 0.2270 E_angle = 3.9181
	-E_dihed = 0.1850 E_impro = 0.0000 E_vdwl = 729.9145
	-E_coul = 14725.6088 E_long = -19484.1622 Press = -783.2732
	-Volume = 11096.1422
	+ 2 1.08995 2.52484e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.60722e-06
	+ 6 109.47 0.00100897
	+---------------- Step 2185000 ----- CPU = 7303.0680 (sec) ----------------
	+TotEng = -3399.5591 KinEng = 646.5028 Temp = 298.4701
	+PotEng = -4046.0619 E_bond = 1.0313 E_angle = 2.9524
	+E_dihed = 1.1550 E_impro = 0.0000 E_vdwl = 793.5096
	+E_coul = 14680.4549 E_long = -19525.1651 Press = 465.2516
	+Volume = 10894.3215
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 1.09001 1.01425e-06
	- 4 0.945012 0
	- 5 1.00001 5.62343e-06
	- 6 109.47 0.000506578
	----------------- Step 2190000 ----- CPU = 6163.4260 (sec) ----------------
	-TotEng = -3359.6628 KinEng = 621.7037 Temp = 287.0212
	-PotEng = -3981.3666 E_bond = 0.3318 E_angle = 3.6679
	-E_dihed = 0.2083 E_impro = 0.0000 E_vdwl = 740.7999
	-E_coul = 14758.5165 E_long = -19484.8909 Press = -363.4268
	-Volume = 11175.8362
	+ 2 1.09004 2.50931e-06
	+ 4 0.945038 0
	+ 5 1.00004 1.17136e-05
	+ 6 109.47 0.00113562
	+---------------- Step 2190000 ----- CPU = 7319.4564 (sec) ----------------
	+TotEng = -3362.1308 KinEng = 654.0801 Temp = 301.9683
	+PotEng = -4016.2109 E_bond = 0.0471 E_angle = 3.6751
	+E_dihed = 0.2707 E_impro = 0.0000 E_vdwl = 738.6552
	+E_coul = 14765.5484 E_long = -19524.4074 Press = -448.7547
	+Volume = 11001.4083
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 1.08997 7.30807e-07
	- 4 0.944975 6.66134e-16
	- 5 0.999974 4.24931e-06
	- 6 109.47 0.000423272
	----------------- Step 2195000 ----- CPU = 6178.0894 (sec) ----------------
	-TotEng = -3348.5697 KinEng = 649.6810 Temp = 299.9374
	-PotEng = -3998.2507 E_bond = 0.7691 E_angle = 2.2488
	-E_dihed = 0.2534 E_impro = 0.0000 E_vdwl = 764.1187
	-E_coul = 14714.1301 E_long = -19479.7707 Press = -318.7850
	-Volume = 11241.9736
	+ 2 1.08991 3.33523e-07
	+ 4 0.944923 0
	+ 5 0.99992 5.25494e-06
	+ 6 109.47 0.000356608
	+---------------- Step 2195000 ----- CPU = 7336.7628 (sec) ----------------
	+TotEng = -3365.7916 KinEng = 647.7705 Temp = 299.0554
	+PotEng = -4013.5620 E_bond = 1.4676 E_angle = 4.8451
	+E_dihed = 0.5588 E_impro = 0.0000 E_vdwl = 754.2631
	+E_coul = 14750.8128 E_long = -19525.5095 Press = -271.6425
	+Volume = 11009.0411
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 1.08999 2.55412e-07
	- 4 0.944995 0
	- 5 0.999996 3.87195e-06
	- 6 109.47 0.000374024
	----------------- Step 2200000 ----- CPU = 6192.7308 (sec) ----------------
	-TotEng = -3318.5434 KinEng = 655.6177 Temp = 302.6782
	-PotEng = -3974.1611 E_bond = 0.1551 E_angle = 4.2855
	-E_dihed = 0.2699 E_impro = 0.0000 E_vdwl = 778.9134
	-E_coul = 14725.8116 E_long = -19483.5967 Press = 496.9322
	-Volume = 11138.0562
	+ 2 1.09008 1.63836e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.47489e-06
	+ 6 109.47 0.000447775
	+---------------- Step 2200000 ----- CPU = 7353.6484 (sec) ----------------
	+TotEng = -3369.9160 KinEng = 640.1175 Temp = 295.5222
	+PotEng = -4010.0335 E_bond = 0.0814 E_angle = 2.2880
	+E_dihed = 0.4768 E_impro = 0.0000 E_vdwl = 701.5683
	+E_coul = 14808.9002 E_long = -19523.3482 Press = -1385.0053
	+Volume = 11071.9891
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 1.09009 7.90667e-07
	- 4 0.945079 0
	- 5 1.00008 4.80685e-06
	- 6 109.47 0.000421361
	----------------- Step 2205000 ----- CPU = 6206.1424 (sec) ----------------
	-TotEng = -3348.6415 KinEng = 692.8459 Temp = 319.8653
	-PotEng = -4041.4874 E_bond = 0.1331 E_angle = 4.0943
	-E_dihed = 0.6464 E_impro = 0.0000 E_vdwl = 776.6572
	-E_coul = 14661.0324 E_long = -19484.0508 Press = -112.2150
	-Volume = 11118.0659
	+ 2 1.08986 1.40417e-06
	+ 4 0.944883 0
	+ 5 0.999876 6.48709e-06
	+ 6 109.47 0.000537868
	+---------------- Step 2205000 ----- CPU = 7370.4115 (sec) ----------------
	+TotEng = -3382.8664 KinEng = 634.0431 Temp = 292.7179
	+PotEng = -4016.9095 E_bond = 1.3530 E_angle = 3.5088
	+E_dihed = 0.3763 E_impro = 0.0000 E_vdwl = 774.2741
	+E_coul = 14728.6022 E_long = -19525.0239 Press = 239.3187
	+Volume = 10983.1890
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 1.08983 3.44214e-07
	- 4 0.944851 0
	- 5 0.999843 3.52594e-06
	- 6 109.47 0.000353385
	----------------- Step 2210000 ----- CPU = 6220.1520 (sec) ----------------
	-TotEng = -3373.6299 KinEng = 657.2070 Temp = 303.4119
	-PotEng = -4030.8370 E_bond = 1.2654 E_angle = 4.0323
	-E_dihed = 0.4817 E_impro = 0.0000 E_vdwl = 799.8534
	-E_coul = 14646.8432 E_long = -19483.3130 Press = 923.6451
	-Volume = 10883.1962
	+ 2 1.09002 1.20484e-06
	+ 4 0.945018 0
	+ 5 1.00002 6.56433e-06
	+ 6 109.47 0.000534088
	+---------------- Step 2210000 ----- CPU = 7387.6549 (sec) ----------------
	+TotEng = -3456.9988 KinEng = 617.9761 Temp = 285.3002
	+PotEng = -4074.9749 E_bond = 0.3347 E_angle = 2.2581
	+E_dihed = 0.3391 E_impro = 0.0000 E_vdwl = 784.8147
	+E_coul = 14661.4542 E_long = -19524.1757 Press = -118.3040
	+Volume = 10952.6610
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 1.08996 7.30591e-07
	- 4 0.944968 0
	- 5 0.999968 6.60981e-06
	- 6 109.47 0.000511341
	----------------- Step 2215000 ----- CPU = 6234.5079 (sec) ----------------
	-TotEng = -3357.1845 KinEng = 670.7883 Temp = 309.6820
	-PotEng = -4027.9727 E_bond = 0.1494 E_angle = 4.9281
	-E_dihed = 0.3830 E_impro = 0.0000 E_vdwl = 768.7570
	-E_coul = 14680.5702 E_long = -19482.7604 Press = 174.5381
	-Volume = 10915.2914
	+ 2 1.08998 5.29171e-06
	+ 4 0.944986 0
	+ 5 0.999985 1.7662e-05
	+ 6 109.47 0.00114476
	+---------------- Step 2215000 ----- CPU = 7405.0266 (sec) ----------------
	+TotEng = -3329.0436 KinEng = 667.7175 Temp = 308.2643
	+PotEng = -3996.7611 E_bond = 0.8195 E_angle = 3.2551
	+E_dihed = 0.1884 E_impro = 0.0000 E_vdwl = 744.5245
	+E_coul = 14780.8211 E_long = -19526.3698 Press = -413.5902
	+Volume = 11273.5372
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 1.09007 3.76802e-07
	- 4 0.945058 0
	- 5 1.00006 9.05879e-06
	- 6 109.47 0.000600443
	----------------- Step 2220000 ----- CPU = 6248.9633 (sec) ----------------
	-TotEng = -3377.8521 KinEng = 680.0753 Temp = 313.9695
	-PotEng = -4057.9273 E_bond = 1.4961 E_angle = 3.0400
	-E_dihed = 0.8514 E_impro = 0.0000 E_vdwl = 791.3660
	-E_coul = 14631.4072 E_long = -19486.0880 Press = 722.0070
	-Volume = 10777.8348
	+ 2 1.09003 2.78121e-06
	+ 4 0.945026 0
	+ 5 1.00003 7.07922e-06
	+ 6 109.47 0.00058961
	+---------------- Step 2220000 ----- CPU = 7422.5030 (sec) ----------------
	+TotEng = -3417.5170 KinEng = 643.4033 Temp = 297.0392
	+PotEng = -4060.9203 E_bond = 0.6463 E_angle = 3.0264
	+E_dihed = 1.1957 E_impro = 0.0000 E_vdwl = 795.4078
	+E_coul = 14664.3846 E_long = -19525.5811 Press = 351.0519
	+Volume = 10964.0263
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 1.09016 1.07929e-06
	- 4 0.945142 0
	- 5 1.00015 4.20651e-06
	- 6 109.47 0.000434999
	----------------- Step 2225000 ----- CPU = 6262.9070 (sec) ----------------
	-TotEng = -3368.6161 KinEng = 650.1223 Temp = 300.1411
	-PotEng = -4018.7384 E_bond = 0.3419 E_angle = 2.9632
	-E_dihed = 0.5797 E_impro = 0.0000 E_vdwl = 759.0591
	-E_coul = 14699.4641 E_long = -19481.1464 Press = -203.2395
	-Volume = 10920.3240
	+ 2 1.08991 6.8462e-07
	+ 4 0.944923 0
	+ 5 0.99992 4.46818e-06
	+ 6 109.47 0.000392355
	+---------------- Step 2225000 ----- CPU = 7440.6553 (sec) ----------------
	+TotEng = -3411.7842 KinEng = 649.5257 Temp = 299.8657
	+PotEng = -4061.3100 E_bond = 1.1757 E_angle = 1.6490
	+E_dihed = 0.4729 E_impro = 0.0000 E_vdwl = 750.7067
	+E_coul = 14708.7218 E_long = -19524.0361 Press = -937.6702
	+Volume = 11049.5744
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 1.09 1.19275e-07
	- 4 0.945 0
	- 5 1 3.94575e-06
	- 6 109.47 0.000376095
	----------------- Step 2230000 ----- CPU = 6277.1819 (sec) ----------------
	-TotEng = -3377.1952 KinEng = 654.3733 Temp = 302.1037
	-PotEng = -4031.5685 E_bond = 0.3605 E_angle = 4.3370
	-E_dihed = 1.7737 E_impro = 0.0000 E_vdwl = 776.4670
	-E_coul = 14667.9148 E_long = -19482.4214 Press = -132.0954
	-Volume = 10972.7400
	+ 2 1.09001 1.25565e-06
	+ 4 0.945012 1.66533e-15
	+ 5 1.00001 6.00831e-06
	+ 6 109.47 0.000613512
	+---------------- Step 2230000 ----- CPU = 7457.8768 (sec) ----------------
	+TotEng = -3342.8238 KinEng = 691.7660 Temp = 319.3667
	+PotEng = -4034.5898 E_bond = 2.8983 E_angle = 4.2297
	+E_dihed = 0.1657 E_impro = 0.0000 E_vdwl = 744.4355
	+E_coul = 14737.0888 E_long = -19523.4077 Press = -918.0102
	+Volume = 11175.0908
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 1.08994 2.45805e-06
	- 4 0.944951 0
	- 5 0.999948 9.29828e-06
	- 6 109.47 0.00082381
	----------------- Step 2235000 ----- CPU = 6291.1319 (sec) ----------------
	-TotEng = -3403.3878 KinEng = 630.4621 Temp = 291.0647
	-PotEng = -4033.8499 E_bond = 0.0658 E_angle = 5.8408
	-E_dihed = 1.0489 E_impro = 0.0000 E_vdwl = 773.1116
	-E_coul = 14669.7349 E_long = -19483.6520 Press = 28.1026
	-Volume = 10947.8120
	+ 2 1.09005 2.09696e-07
	+ 4 0.945046 1.22125e-15
	+ 5 1.00005 4.89321e-06
	+ 6 109.47 0.000432911
	+---------------- Step 2235000 ----- CPU = 7475.7196 (sec) ----------------
	+TotEng = -3419.2777 KinEng = 635.6317 Temp = 293.4513
	+PotEng = -4054.9094 E_bond = 1.5120 E_angle = 5.3933
	+E_dihed = 0.4271 E_impro = 0.0000 E_vdwl = 761.9466
	+E_coul = 14700.9921 E_long = -19525.1804 Press = -223.8503
	+Volume = 10771.7565
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 1.09005 4.67371e-07
	- 4 0.945044 0
	- 5 1.00005 3.33381e-06
	- 6 109.47 0.000374101
	----------------- Step 2240000 ----- CPU = 6305.8347 (sec) ----------------
	-TotEng = -3401.7094 KinEng = 638.8638 Temp = 294.9435
	-PotEng = -4040.5733 E_bond = 0.8188 E_angle = 3.9654
	-E_dihed = 0.5000 E_impro = 0.0000 E_vdwl = 749.4297
	-E_coul = 14686.2416 E_long = -19481.5287 Press = -294.1706
	-Volume = 10942.6357
	+ 2 1.08991 2.39835e-06
	+ 4 0.944922 0
	+ 5 0.999919 6.51317e-06
	+ 6 109.47 0.000553718
	+---------------- Step 2240000 ----- CPU = 7492.8545 (sec) ----------------
	+TotEng = -3316.8877 KinEng = 657.5131 Temp = 303.5532
	+PotEng = -3974.4009 E_bond = 0.2509 E_angle = 5.7872
	+E_dihed = 0.6543 E_impro = 0.0000 E_vdwl = 757.4825
	+E_coul = 14785.3174 E_long = -19523.8931 Press = 213.4120
	+Volume = 11010.6301
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 1.08999 6.88222e-07
	- 4 0.944988 0
	- 5 0.999988 5.19904e-06
	- 6 109.47 0.000498434
	----------------- Step 2245000 ----- CPU = 6320.1135 (sec) ----------------
	-TotEng = -3323.5749 KinEng = 660.7844 Temp = 305.0635
	-PotEng = -3984.3593 E_bond = 0.6325 E_angle = 2.4224
	-E_dihed = 0.8815 E_impro = 0.0000 E_vdwl = 813.2362
	-E_coul = 14683.1200 E_long = -19484.6518 Press = 1128.1255
	-Volume = 11136.8078
	+ 2 1.0899 7.95115e-07
	+ 4 0.944909 0
	+ 5 0.999904 4.85049e-06
	+ 6 109.47 0.000477436
	+---------------- Step 2245000 ----- CPU = 7510.0344 (sec) ----------------
	+TotEng = -3377.0762 KinEng = 671.6469 Temp = 310.0784
	+PotEng = -4048.7231 E_bond = 0.4786 E_angle = 5.2104
	+E_dihed = 1.2317 E_impro = 0.0000 E_vdwl = 811.0081
	+E_coul = 14660.2509 E_long = -19526.9028 Press = 634.6452
	+Volume = 11058.1359
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 1.08991 8.88128e-07
	- 4 0.944923 0
	- 5 0.999919 7.41263e-06
	- 6 109.47 0.000713337
	----------------- Step 2250000 ----- CPU = 6334.3083 (sec) ----------------
	-TotEng = -3410.2303 KinEng = 655.3778 Temp = 302.5674
	-PotEng = -4065.6081 E_bond = 0.3421 E_angle = 6.9350
	-E_dihed = 0.2727 E_impro = 0.0000 E_vdwl = 732.1248
	-E_coul = 14675.8614 E_long = -19481.1441 Press = -1099.2276
	-Volume = 10920.8226
	+ 2 1.09008 2.37584e-06
	+ 4 0.945067 0
	+ 5 1.00007 1.24831e-05
	+ 6 109.47 0.000688337
	+---------------- Step 2250000 ----- CPU = 7527.4255 (sec) ----------------
	+TotEng = -3415.6311 KinEng = 620.1605 Temp = 286.3087
	+PotEng = -4035.7916 E_bond = 0.0073 E_angle = 3.4544
	+E_dihed = 2.0128 E_impro = 0.0000 E_vdwl = 765.8996
	+E_coul = 14717.8608 E_long = -19525.0264 Press = -196.7652
	+Volume = 10962.1762
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 1.08995 3.15279e-07
	- 4 0.944954 0
	- 5 0.999952 3.77227e-06
	- 6 109.47 0.000388595
	----------------- Step 2255000 ----- CPU = 6348.0080 (sec) ----------------
	-TotEng = -3377.8921 KinEng = 672.6969 Temp = 310.5631
	-PotEng = -4050.5890 E_bond = 0.2385 E_angle = 5.9612
	-E_dihed = 0.2770 E_impro = 0.0000 E_vdwl = 804.7352
	-E_coul = 14624.4478 E_long = -19486.2487 Press = 617.6029
	-Volume = 10950.1875
	+ 2 1.08996 5.43887e-07
	+ 4 0.944967 0
	+ 5 0.999966 4.99675e-06
	+ 6 109.47 0.000483831
	+---------------- Step 2255000 ----- CPU = 7543.6818 (sec) ----------------
	+TotEng = -3372.1546 KinEng = 661.6780 Temp = 305.4760
	+PotEng = -4033.8326 E_bond = 0.4658 E_angle = 3.6639
	+E_dihed = 0.0728 E_impro = 0.0000 E_vdwl = 773.0667
	+E_coul = 14712.1688 E_long = -19523.2705 Press = 108.5527
	+Volume = 10940.8818
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 1.0899 4.0471e-06
	- 4 0.944915 2.55351e-15
	- 5 0.999911 6.67836e-06
	- 6 109.47 0.000852605
	----------------- Step 2260000 ----- CPU = 6360.8054 (sec) ----------------
	-TotEng = -3390.0726 KinEng = 661.5423 Temp = 305.4134
	-PotEng = -4051.6149 E_bond = 2.3054 E_angle = 3.2484
	-E_dihed = 0.5756 E_impro = 0.0000 E_vdwl = 793.7370
	-E_coul = 14634.3025 E_long = -19485.7838 Press = 542.1482
	-Volume = 10724.4668
	+ 2 1.08998 2.05938e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.92273e-06
	+ 6 109.47 0.000753611
	+---------------- Step 2260000 ----- CPU = 7559.5370 (sec) ----------------
	+TotEng = -3342.3663 KinEng = 653.0789 Temp = 301.5061
	+PotEng = -3995.4453 E_bond = 0.0171 E_angle = 4.0003
	+E_dihed = 0.5917 E_impro = 0.0000 E_vdwl = 776.4476
	+E_coul = 14746.7028 E_long = -19523.2048 Press = 231.7422
	+Volume = 11079.2112
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 1.08993 2.25595e-07
	- 4 0.944936 1.9984e-15
	- 5 0.999933 3.73649e-06
	- 6 109.47 0.000366099
	----------------- Step 2265000 ----- CPU = 6374.3808 (sec) ----------------
	-TotEng = -3396.7717 KinEng = 634.3835 Temp = 292.8750
	-PotEng = -4031.1552 E_bond = 0.2757 E_angle = 1.2373
	-E_dihed = 0.0921 E_impro = 0.0000 E_vdwl = 746.7965
	-E_coul = 14705.8083 E_long = -19485.3650 Press = -246.5342
	-Volume = 10926.9956
	+ 2 1.08998 1.50027e-06
	+ 4 0.944987 0
	+ 5 0.999987 4.31318e-06
	+ 6 109.47 0.00036787
	+---------------- Step 2265000 ----- CPU = 7575.4233 (sec) ----------------
	+TotEng = -3327.4005 KinEng = 681.4681 Temp = 314.6125
	+PotEng = -4008.8686 E_bond = 0.3567 E_angle = 4.9960
	+E_dihed = 2.3923 E_impro = 0.0000 E_vdwl = 746.4300
	+E_coul = 14758.8299 E_long = -19521.8735 Press = 54.7403
	+Volume = 10808.9322
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 1.09005 4.66677e-07
	- 4 0.94504 0
	- 5 1.00004 4.74867e-06
	- 6 109.47 0.000475329
	----------------- Step 2270000 ----- CPU = 6387.5321 (sec) ----------------
	-TotEng = -3332.8583 KinEng = 632.3878 Temp = 291.9537
	-PotEng = -3965.2461 E_bond = 0.2404 E_angle = 5.9057
	-E_dihed = 1.4924 E_impro = 0.0000 E_vdwl = 759.3172
	-E_coul = 14749.2664 E_long = -19481.4682 Press = -307.4742
	-Volume = 11462.8224
	+ 2 1.08996 5.89205e-07
	+ 4 0.944962 0
	+ 5 0.999961 5.9866e-06
	+ 6 109.47 0.000459733
	+---------------- Step 2270000 ----- CPU = 7591.4221 (sec) ----------------
	+TotEng = -3399.7965 KinEng = 600.7652 Temp = 277.3545
	+PotEng = -4000.5616 E_bond = 0.4610 E_angle = 2.8930
	+E_dihed = 1.1930 E_impro = 0.0000 E_vdwl = 763.1450
	+E_coul = 14754.6997 E_long = -19522.9534 Press = 260.8079
	+Volume = 10855.2044
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 1.09011 5.66352e-07
	- 4 0.945094 1.11022e-16
	- 5 1.0001 8.3513e-06
	- 6 109.47 0.000502855
	----------------- Step 2275000 ----- CPU = 6399.8363 (sec) ----------------
	-TotEng = -3388.5068 KinEng = 644.2629 Temp = 297.4360
	-PotEng = -4032.7697 E_bond = 0.3909 E_angle = 4.3200
	-E_dihed = 0.4821 E_impro = 0.0000 E_vdwl = 852.8643
	-E_coul = 14595.2234 E_long = -19486.0503 Press = 1630.0705
	-Volume = 10935.3954
	+ 2 1.08996 1.80698e-06
	+ 4 0.944967 0
	+ 5 0.999966 1.60425e-05
	+ 6 109.47 0.00121607
	+---------------- Step 2275000 ----- CPU = 7607.4165 (sec) ----------------
	+TotEng = -3351.3263 KinEng = 650.2607 Temp = 300.2050
	+PotEng = -4001.5870 E_bond = 0.0779 E_angle = 1.2239
	+E_dihed = 0.0827 E_impro = 0.0000 E_vdwl = 741.8126
	+E_coul = 14780.5831 E_long = -19525.3672 Press = -617.6337
	+Volume = 11216.5405
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 1.09001 3.21418e-06
	- 4 0.945006 0
	- 5 1.00001 1.03002e-05
	- 6 109.47 0.0009073
	----------------- Step 2280000 ----- CPU = 6412.7455 (sec) ----------------
	-TotEng = -3385.9233 KinEng = 643.5435 Temp = 297.1039
	-PotEng = -4029.4668 E_bond = 0.4329 E_angle = 5.0052
	-E_dihed = 0.3497 E_impro = 0.0000 E_vdwl = 811.1629
	-E_coul = 14638.5682 E_long = -19484.9857 Press = 723.1065
	-Volume = 10948.7536
	+ 2 1.09 4.3796e-07
	+ 4 0.945 0
	+ 5 1 6.7495e-06
	+ 6 109.47 0.000606573
	+---------------- Step 2280000 ----- CPU = 7624.3831 (sec) ----------------
	+TotEng = -3416.4506 KinEng = 625.9926 Temp = 289.0012
	+PotEng = -4042.4431 E_bond = 0.0299 E_angle = 3.1447
	+E_dihed = 0.4727 E_impro = 0.0000 E_vdwl = 781.6755
	+E_coul = 14695.7909 E_long = -19523.5569 Press = 199.5977
	+Volume = 10965.2360
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 1.08989 6.2321e-07
	- 4 0.944908 0
	- 5 0.999903 7.08695e-06
	- 6 109.47 0.000895845
	----------------- Step 2285000 ----- CPU = 6426.2541 (sec) ----------------
	-TotEng = -3362.8658 KinEng = 656.0412 Temp = 302.8737
	-PotEng = -4018.9070 E_bond = 0.3139 E_angle = 4.2282
	-E_dihed = 0.3752 E_impro = 0.0000 E_vdwl = 782.9108
	-E_coul = 14675.4466 E_long = -19482.1817 Press = 146.0748
	-Volume = 11176.6292
	+ 2 1.09011 1.29915e-06
	+ 4 0.945091 0
	+ 5 1.0001 8.79736e-06
	+ 6 109.47 0.000725353
	+---------------- Step 2285000 ----- CPU = 7641.6276 (sec) ----------------
	+TotEng = -3400.6935 KinEng = 636.0727 Temp = 293.6549
	+PotEng = -4036.7662 E_bond = 0.8570 E_angle = 2.1738
	+E_dihed = 1.0121 E_impro = 0.0000 E_vdwl = 742.4221
	+E_coul = 14740.8050 E_long = -19524.0363 Press = -821.9771
	+Volume = 11041.7466
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 1.08993 5.37825e-07
	- 4 0.944941 0
	- 5 0.999937 4.89912e-06
	- 6 109.47 0.000457243
	----------------- Step 2290000 ----- CPU = 6439.9904 (sec) ----------------
	-TotEng = -3343.7908 KinEng = 685.7766 Temp = 316.6016
	-PotEng = -4029.5675 E_bond = 0.7389 E_angle = 4.6208
	-E_dihed = 0.7434 E_impro = 0.0000 E_vdwl = 778.1117
	-E_coul = 14671.7993 E_long = -19485.5816 Press = 172.7351
	-Volume = 11007.3771
	+ 2 1.08983 4.48892e-07
	+ 4 0.944855 0
	+ 5 0.999847 3.8455e-06
	+ 6 109.47 0.000361219
	+---------------- Step 2290000 ----- CPU = 7658.8036 (sec) ----------------
	+TotEng = -3373.7777 KinEng = 671.2037 Temp = 309.8738
	+PotEng = -4044.9814 E_bond = 0.0778 E_angle = 2.4518
	+E_dihed = 0.2016 E_impro = 0.0000 E_vdwl = 773.2252
	+E_coul = 14702.5294 E_long = -19523.4672 Press = 351.5607
	+Volume = 10767.6354
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 1.08987 5.73736e-07
	- 4 0.944886 0
	- 5 0.999879 6.95866e-06
	- 6 109.47 0.000717133
	----------------- Step 2295000 ----- CPU = 6454.2252 (sec) ----------------
	-TotEng = -3381.4188 KinEng = 692.2881 Temp = 319.6077
	-PotEng = -4073.7069 E_bond = 0.5951 E_angle = 4.2327
	-E_dihed = 0.1887 E_impro = 0.0000 E_vdwl = 793.7974
	-E_coul = 14610.1689 E_long = -19482.6898 Press = 486.6989
	-Volume = 10857.8046
	+ 2 1.09001 9.32835e-08
	+ 4 0.945006 0
	+ 5 1.00001 4.04803e-06
	+ 6 109.47 0.00036962
	+---------------- Step 2295000 ----- CPU = 7676.6226 (sec) ----------------
	+TotEng = -3341.0923 KinEng = 660.3695 Temp = 304.8720
	+PotEng = -4001.4619 E_bond = 0.4047 E_angle = 3.0693
	+E_dihed = 1.3052 E_impro = 0.0000 E_vdwl = 769.0327
	+E_coul = 14746.0427 E_long = -19521.3165 Press = 267.3597
	+Volume = 10854.3910
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 1.08998 3.86113e-07
	- 4 0.944984 0
	- 5 0.999984 3.71113e-06
	- 6 109.47 0.000371735
	----------------- Step 2300000 ----- CPU = 6468.3793 (sec) ----------------
	-TotEng = -3374.4138 KinEng = 641.9484 Temp = 296.3675
	-PotEng = -4016.3622 E_bond = 0.0663 E_angle = 5.6992
	-E_dihed = 0.0927 E_impro = 0.0000 E_vdwl = 746.4245
	-E_coul = 14716.4728 E_long = -19485.1177 Press = 188.0519
	-Volume = 10720.7454
	+ 2 1.08999 9.64321e-07
	+ 4 0.944995 0
	+ 5 0.999995 7.41289e-06
	+ 6 109.47 0.000568952
	+---------------- Step 2300000 ----- CPU = 7693.9009 (sec) ----------------
	+TotEng = -3399.9520 KinEng = 621.2770 Temp = 286.8241
	+PotEng = -4021.2290 E_bond = 0.2563 E_angle = 2.6865
	+E_dihed = 0.6389 E_impro = 0.0000 E_vdwl = 727.4045
	+E_coul = 14774.0689 E_long = -19526.2841 Press = -1132.4637
	+Volume = 11256.1706
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 1.09009 8.48672e-07
	- 4 0.945078 0
	- 5 1.00008 1.12205e-05
	- 6 109.47 0.000907539
	----------------- Step 2305000 ----- CPU = 6483.3090 (sec) ----------------
	-TotEng = -3309.4558 KinEng = 668.6233 Temp = 308.6825
	-PotEng = -3978.0791 E_bond = 0.2103 E_angle = 3.8989
	-E_dihed = 0.1047 E_impro = 0.0000 E_vdwl = 753.9535
	-E_coul = 14748.4771 E_long = -19484.7236 Press = -148.2588
	-Volume = 11136.0989
	+ 2 1.08998 2.13698e-06
	+ 4 0.944985 0
	+ 5 0.999985 5.21219e-06
	+ 6 109.47 0.000537912
	+---------------- Step 2305000 ----- CPU = 7711.0902 (sec) ----------------
	+TotEng = -3358.8128 KinEng = 682.4018 Temp = 315.0436
	+PotEng = -4041.2146 E_bond = 0.1290 E_angle = 4.0630
	+E_dihed = 1.2727 E_impro = 0.0000 E_vdwl = 775.6084
	+E_coul = 14702.6465 E_long = -19524.9343 Press = 37.4256
	+Volume = 11049.8833
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 1.08998 1.9822e-06
	- 4 0.944978 0
	- 5 0.999978 7.70205e-06
	- 6 109.47 0.000758313
	----------------- Step 2310000 ----- CPU = 6497.5801 (sec) ----------------
	-TotEng = -3324.3038 KinEng = 660.6119 Temp = 304.9839
	-PotEng = -3984.9157 E_bond = 0.1842 E_angle = 3.9971
	-E_dihed = 0.5581 E_impro = 0.0000 E_vdwl = 775.3713
	-E_coul = 14719.8721 E_long = -19484.8985 Press = 252.4733
	-Volume = 11089.8122
	+ 2 1.08996 1.23584e-06
	+ 4 0.944963 0
	+ 5 0.999962 4.09401e-06
	+ 6 109.47 0.00049623
	+---------------- Step 2310000 ----- CPU = 7728.0658 (sec) ----------------
	+TotEng = -3360.9080 KinEng = 617.9330 Temp = 285.2803
	+PotEng = -3978.8410 E_bond = 1.4262 E_angle = 3.6983
	+E_dihed = 0.0867 E_impro = 0.0000 E_vdwl = 754.2350
	+E_coul = 14787.9117 E_long = -19526.1990 Press = -83.8341
	+Volume = 11154.6890
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 1.09 7.07749e-08
	- 4 0.944996 9.99201e-16
	- 5 0.999996 3.36209e-06
	- 6 109.47 0.000374386
	----------------- Step 2315000 ----- CPU = 6512.0972 (sec) ----------------
	-TotEng = -3355.0514 KinEng = 650.7132 Temp = 300.4139
	-PotEng = -4005.7645 E_bond = 0.2367 E_angle = 3.4123
	-E_dihed = 0.8979 E_impro = 0.0000 E_vdwl = 774.2861
	-E_coul = 14699.8715 E_long = -19484.4691 Press = 290.7504
	-Volume = 10974.3359
	+ 2 1.08991 2.68502e-07
	+ 4 0.944924 0
	+ 5 0.99992 4.92924e-06
	+ 6 109.47 0.000364364
	+---------------- Step 2315000 ----- CPU = 7744.5389 (sec) ----------------
	+TotEng = -3380.7274 KinEng = 667.6914 Temp = 308.2522
	+PotEng = -4048.4187 E_bond = 1.0426 E_angle = 5.3748
	+E_dihed = 0.3250 E_impro = 0.0000 E_vdwl = 797.6668
	+E_coul = 14672.5530 E_long = -19525.3809 Press = 453.3364
	+Volume = 10954.8819
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 1.08997 1.76994e-06
	- 4 0.944971 0
	- 5 0.99997 7.28543e-06
	- 6 109.47 0.000554243
	----------------- Step 2320000 ----- CPU = 6527.1701 (sec) ----------------
	-TotEng = -3361.6315 KinEng = 660.8009 Temp = 305.0711
	-PotEng = -4022.4323 E_bond = 0.5351 E_angle = 3.3640
	-E_dihed = 0.8141 E_impro = 0.0000 E_vdwl = 761.1225
	-E_coul = 14696.0537 E_long = -19484.3217 Press = -82.1264
	-Volume = 10950.1441
	+ 2 1.08997 3.1966e-06
	+ 4 0.944974 0
	+ 5 0.999974 6.81053e-06
	+ 6 109.47 0.000768356
	+---------------- Step 2320000 ----- CPU = 7761.4044 (sec) ----------------
	+TotEng = -3368.8714 KinEng = 674.6270 Temp = 311.4542
	+PotEng = -4043.4984 E_bond = 1.1388 E_angle = 5.2463
	+E_dihed = 1.6567 E_impro = 0.0000 E_vdwl = 752.4293
	+E_coul = 14721.7746 E_long = -19525.7443 Press = -427.4773
	+Volume = 10993.5787
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 1.09004 7.30982e-07
	- 4 0.945033 0
	- 5 1.00004 4.01887e-06
	- 6 109.47 0.000444318
	----------------- Step 2325000 ----- CPU = 6542.3732 (sec) ----------------
	-TotEng = -3366.1475 KinEng = 652.6504 Temp = 301.3083
	-PotEng = -4018.7979 E_bond = 0.3500 E_angle = 4.6968
	-E_dihed = 0.3661 E_impro = 0.0000 E_vdwl = 750.0395
	-E_coul = 14709.6598 E_long = -19483.9101 Press = -76.2422
	-Volume = 10953.6804
	+ 2 1.09009 2.07192e-06
	+ 4 0.945074 0
	+ 5 1.00008 6.17944e-06
	+ 6 109.47 0.00049149
	+---------------- Step 2325000 ----- CPU = 7778.2763 (sec) ----------------
	+TotEng = -3414.6586 KinEng = 634.7394 Temp = 293.0393
	+PotEng = -4049.3980 E_bond = 0.2845 E_angle = 3.7730
	+E_dihed = 0.0399 E_impro = 0.0000 E_vdwl = 754.4113
	+E_coul = 14716.7735 E_long = -19524.6802 Press = -98.3885
	+Volume = 10555.3246
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 1.09003 1.73138e-06
	- 4 0.945027 1.22125e-15
	- 5 1.00003 5.94748e-06
	- 6 109.47 0.000509775
	----------------- Step 2330000 ----- CPU = 6557.4278 (sec) ----------------
	-TotEng = -3370.1339 KinEng = 640.4779 Temp = 295.6886
	-PotEng = -4010.6117 E_bond = 0.3609 E_angle = 3.3149
	-E_dihed = 0.0904 E_impro = 0.0000 E_vdwl = 748.7508
	-E_coul = 14718.9611 E_long = -19482.0898 Press = -72.6495
	-Volume = 10790.1543
	+ 2 1.08996 9.07514e-07
	+ 4 0.94497 0
	+ 5 0.999968 3.63818e-06
	+ 6 109.47 0.000354044
	+---------------- Step 2330000 ----- CPU = 7796.0374 (sec) ----------------
	+TotEng = -3368.9121 KinEng = 660.0258 Temp = 304.7133
	+PotEng = -4028.9379 E_bond = 0.4773 E_angle = 4.1917
	+E_dihed = 0.6033 E_impro = 0.0000 E_vdwl = 752.7427
	+E_coul = 14738.5713 E_long = -19525.5241 Press = -25.7537
	+Volume = 10733.8236
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 1.09005 7.0621e-07
	- 4 0.945046 0
	- 5 1.00005 6.52684e-06
	- 6 109.47 0.000493432
	----------------- Step 2335000 ----- CPU = 6571.7548 (sec) ----------------
	-TotEng = -3360.2539 KinEng = 643.3008 Temp = 296.9919
	-PotEng = -4003.5546 E_bond = 0.7486 E_angle = 3.9397
	-E_dihed = 0.2428 E_impro = 0.0000 E_vdwl = 769.3182
	-E_coul = 14707.0138 E_long = -19484.8178 Press = 255.1714
	-Volume = 10876.2506
	+ 2 1.09003 1.64657e-06
	+ 4 0.945023 0
	+ 5 1.00002 8.99136e-06
	+ 6 109.47 0.00073786
	+---------------- Step 2335000 ----- CPU = 7812.6702 (sec) ----------------
	+TotEng = -3344.9516 KinEng = 646.3029 Temp = 298.3778
	+PotEng = -3991.2545 E_bond = 0.0519 E_angle = 2.3062
	+E_dihed = 0.1041 E_impro = 0.0000 E_vdwl = 717.8616
	+E_coul = 14813.2607 E_long = -19524.8390 Press = -525.4858
	+Volume = 10946.2165
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 1.09017 2.89323e-06
	- 4 0.945147 0
	- 5 1.00016 1.54972e-05
	- 6 109.47 0.00163788
	----------------- Step 2340000 ----- CPU = 6585.9381 (sec) ----------------
	-TotEng = -3425.7717 KinEng = 623.9683 Temp = 288.0667
	-PotEng = -4049.7400 E_bond = 0.8889 E_angle = 3.4615
	-E_dihed = 1.2618 E_impro = 0.0000 E_vdwl = 763.0561
	-E_coul = 14666.0600 E_long = -19484.4683 Press = -333.3483
	-Volume = 10973.9549
	+ 2 1.09008 2.85029e-07
	+ 4 0.945069 0
	+ 5 1.00007 4.68959e-06
	+ 6 109.47 0.000406733
	+---------------- Step 2340000 ----- CPU = 7829.5239 (sec) ----------------
	+TotEng = -3419.1697 KinEng = 652.1707 Temp = 301.0868
	+PotEng = -4071.3404 E_bond = 0.1184 E_angle = 3.7498
	+E_dihed = 0.3422 E_impro = 0.0000 E_vdwl = 786.5298
	+E_coul = 14662.9515 E_long = -19525.0321 Press = -361.6710
	+Volume = 11008.9967
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 1.08995 1.32423e-06
	- 4 0.944959 0
	- 5 0.999958 4.66418e-06
	- 6 109.47 0.000505233
	----------------- Step 2345000 ----- CPU = 6599.8092 (sec) ----------------
	-TotEng = -3406.7427 KinEng = 622.9988 Temp = 287.6190
	-PotEng = -4029.7415 E_bond = 2.2545 E_angle = 3.8732
	-E_dihed = 0.9124 E_impro = 0.0000 E_vdwl = 769.3780
	-E_coul = 14679.6425 E_long = -19485.8021 Press = -324.2305
	-Volume = 11143.4977
	+ 2 1.09003 1.83286e-06
	+ 4 0.945029 0
	+ 5 1.00003 1.09152e-05
	+ 6 109.47 0.00110948
	+---------------- Step 2345000 ----- CPU = 7846.8389 (sec) ----------------
	+TotEng = -3385.9796 KinEng = 652.5993 Temp = 301.2847
	+PotEng = -4038.5789 E_bond = 0.3419 E_angle = 3.3658
	+E_dihed = 1.0882 E_impro = 0.0000 E_vdwl = 750.7891
	+E_coul = 14730.9367 E_long = -19525.1007 Press = -593.3557
	+Volume = 11073.2603
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 1.0899 6.76463e-07
	- 4 0.944911 0
	- 5 0.999905 6.48027e-06
	- 6 109.47 0.000519388
	----------------- Step 2350000 ----- CPU = 6613.6658 (sec) ----------------
	-TotEng = -3341.3782 KinEng = 671.3364 Temp = 309.9350
	-PotEng = -4012.7146 E_bond = 0.3105 E_angle = 7.3043
	-E_dihed = 0.4735 E_impro = 0.0000 E_vdwl = 764.4403
	-E_coul = 14700.0910 E_long = -19485.3343 Press = 17.9674
	-Volume = 11109.1142
	+ 2 1.09 3.27511e-06
	+ 4 0.945004 0
	+ 5 1 7.16436e-06
	+ 6 109.47 0.000848847
	+---------------- Step 2350000 ----- CPU = 7864.4738 (sec) ----------------
	+TotEng = -3322.7004 KinEng = 672.5974 Temp = 310.5172
	+PotEng = -3995.2978 E_bond = 0.1017 E_angle = 2.1572
	+E_dihed = 0.4190 E_impro = 0.0000 E_vdwl = 691.0776
	+E_coul = 14834.8544 E_long = -19523.9078 Press = -1024.0783
	+Volume = 10880.0503
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 1.0901 1.38138e-06
	- 4 0.945085 0
	- 5 1.00009 1.00447e-05
	- 6 109.47 0.000799555
	----------------- Step 2355000 ----- CPU = 6627.2145 (sec) ----------------
	-TotEng = -3392.7183 KinEng = 634.0252 Temp = 292.7096
	-PotEng = -4026.7436 E_bond = 0.9704 E_angle = 3.9100
	-E_dihed = 0.1896 E_impro = 0.0000 E_vdwl = 765.2321
	-E_coul = 14686.1994 E_long = -19483.2450 Press = -17.6994
	-Volume = 10851.2932
	+ 2 1.0901 8.42599e-08
	+ 4 0.945083 0
	+ 5 1.00009 3.81834e-06
	+ 6 109.47 0.000354101
	+---------------- Step 2355000 ----- CPU = 7881.5029 (sec) ----------------
	+TotEng = -3383.0976 KinEng = 659.5790 Temp = 304.5070
	+PotEng = -4042.6766 E_bond = 0.1701 E_angle = 3.7119
	+E_dihed = 1.4067 E_impro = 0.0000 E_vdwl = 761.3503
	+E_coul = 14712.6489 E_long = -19521.9646 Press = -40.9587
	+Volume = 10753.0607
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 1.08996 8.80518e-06
	- 4 0.94497 0
	- 5 0.999968 2.3607e-05
	- 6 109.47 0.00113709
	----------------- Step 2360000 ----- CPU = 6641.1059 (sec) ----------------
	-TotEng = -3326.4499 KinEng = 704.3893 Temp = 325.1945
	-PotEng = -4030.8392 E_bond = 0.8045 E_angle = 5.0017
	-E_dihed = 2.2908 E_impro = 0.0000 E_vdwl = 809.1280
	-E_coul = 14638.6662 E_long = -19486.7303 Press = 1064.9349
	-Volume = 10893.1236
	+ 2 1.09011 4.02983e-06
	+ 4 0.945095 0
	+ 5 1.0001 1.39973e-05
	+ 6 109.47 0.000911942
	+---------------- Step 2360000 ----- CPU = 7898.5855 (sec) ----------------
	+TotEng = -3320.2992 KinEng = 696.4966 Temp = 321.5507
	+PotEng = -4016.7958 E_bond = 0.0997 E_angle = 3.2410
	+E_dihed = 0.1185 E_impro = 0.0000 E_vdwl = 771.3212
	+E_coul = 14731.9029 E_long = -19523.4791 Press = 80.3958
	+Volume = 10960.7997
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 1.08999 2.80154e-06
	- 4 0.944989 0
	- 5 0.999989 6.06282e-06
	- 6 109.47 0.000506571
	----------------- Step 2365000 ----- CPU = 6655.3342 (sec) ----------------
	-TotEng = -3430.5450 KinEng = 604.5625 Temp = 279.1076
	-PotEng = -4035.1075 E_bond = 0.1720 E_angle = 5.4247
	-E_dihed = 0.5836 E_impro = 0.0000 E_vdwl = 767.2294
	-E_coul = 14678.7074 E_long = -19487.2246 Press = 97.6689
	-Volume = 10730.7185
	+ 2 1.09 8.15296e-07
	+ 4 0.945003 0
	+ 5 1 9.56751e-06
	+ 6 109.47 0.000728504
	+---------------- Step 2365000 ----- CPU = 7915.6765 (sec) ----------------
	+TotEng = -3311.5648 KinEng = 668.5212 Temp = 308.6353
	+PotEng = -3980.0860 E_bond = 0.0370 E_angle = 2.5501
	+E_dihed = 0.4897 E_impro = 0.0000 E_vdwl = 762.8404
	+E_coul = 14778.4424 E_long = -19524.4456 Press = 284.5654
	+Volume = 10963.4946
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 1.08989 2.47258e-07
	- 4 0.944908 0
	- 5 0.999904 3.71797e-06
	- 6 109.47 0.000363686
	----------------- Step 2370000 ----- CPU = 6669.1593 (sec) ----------------
	-TotEng = -3344.5077 KinEng = 682.2366 Temp = 314.9673
	-PotEng = -4026.7443 E_bond = 0.8434 E_angle = 3.6463
	-E_dihed = 1.0914 E_impro = 0.0000 E_vdwl = 771.3088
	-E_coul = 14676.0624 E_long = -19479.6966 Press = -68.5899
	-Volume = 11063.4288
	+ 2 1.09001 5.79344e-07
	+ 4 0.945007 0
	+ 5 1.00001 3.73951e-06
	+ 6 109.47 0.000353594
	+---------------- Step 2370000 ----- CPU = 7932.6680 (sec) ----------------
	+TotEng = -3409.4724 KinEng = 663.7273 Temp = 306.4221
	+PotEng = -4073.1997 E_bond = 0.1621 E_angle = 2.1055
	+E_dihed = 0.6402 E_impro = 0.0000 E_vdwl = 758.5768
	+E_coul = 14688.9133 E_long = -19523.5976 Press = -656.6770
	+Volume = 10942.5463
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 1.09028 1.32138e-06
	- 4 0.945241 0
	- 5 1.00026 1.07598e-05
	- 6 109.47 0.000847938
	----------------- Step 2375000 ----- CPU = 6682.9820 (sec) ----------------
	-TotEng = -3415.6812 KinEng = 628.1695 Temp = 290.0062
	-PotEng = -4043.8507 E_bond = 0.5858 E_angle = 5.1527
	-E_dihed = 1.4917 E_impro = 0.0000 E_vdwl = 732.6259
	-E_coul = 14700.4370 E_long = -19484.1437 Press = -932.9300
	-Volume = 11041.3445
	+ 2 1.08996 1.10262e-06
	+ 4 0.944962 0
	+ 5 0.99996 7.19664e-06
	+ 6 109.47 0.000404937
	+---------------- Step 2375000 ----- CPU = 7949.8744 (sec) ----------------
	+TotEng = -3376.5190 KinEng = 647.8837 Temp = 299.1077
	+PotEng = -4024.4028 E_bond = 0.2539 E_angle = 3.3075
	+E_dihed = 0.1879 E_impro = 0.0000 E_vdwl = 757.9585
	+E_coul = 14738.0432 E_long = -19524.1539 Press = -67.0943
	+Volume = 10897.4252
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 1.09 1.23653e-06
	- 4 0.945001 0
	- 5 1 7.38109e-06
	- 6 109.47 0.00069911
	----------------- Step 2380000 ----- CPU = 6696.0498 (sec) ----------------
	-TotEng = -3369.7438 KinEng = 636.9606 Temp = 294.0648
	-PotEng = -4006.7044 E_bond = 1.4997 E_angle = 4.0234
	-E_dihed = 1.1998 E_impro = 0.0000 E_vdwl = 713.7421
	-E_coul = 14759.1671 E_long = -19486.3365 Press = -1198.6708
	-Volume = 11044.4856
	+ 2 1.08995 9.30097e-07
	+ 4 0.94496 0
	+ 5 0.999958 7.76967e-06
	+ 6 109.47 0.000546457
	+---------------- Step 2380000 ----- CPU = 7965.4314 (sec) ----------------
	+TotEng = -3368.0751 KinEng = 653.8628 Temp = 301.8680
	+PotEng = -4021.9379 E_bond = 1.0994 E_angle = 5.3212
	+E_dihed = 0.3266 E_impro = 0.0000 E_vdwl = 763.9498
	+E_coul = 14732.5068 E_long = -19525.1418 Press = -109.4376
	+Volume = 10944.9510
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 1.08993 6.8359e-07
	- 4 0.944939 1.33227e-15
	- 5 0.999936 5.47985e-06
	- 6 109.47 0.000397133
	----------------- Step 2385000 ----- CPU = 6709.5752 (sec) ----------------
	-TotEng = -3344.3301 KinEng = 659.4846 Temp = 304.4634
	-PotEng = -4003.8147 E_bond = 0.6652 E_angle = 3.2710
	-E_dihed = 0.0937 E_impro = 0.0000 E_vdwl = 753.8771
	-E_coul = 14724.1275 E_long = -19485.8492 Press = 30.6408
	-Volume = 10814.4392
	+ 2 1.08987 9.29752e-07
	+ 4 0.944887 0
	+ 5 0.999882 5.81673e-06
	+ 6 109.47 0.000465298
	+---------------- Step 2385000 ----- CPU = 7981.1178 (sec) ----------------
	+TotEng = -3382.5930 KinEng = 658.3421 Temp = 303.9359
	+PotEng = -4040.9350 E_bond = 1.6524 E_angle = 3.4424
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 851.8333
	+E_coul = 14627.4539 E_long = -19525.6758 Press = 1670.5634
	+Volume = 10955.2415
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 1.09003 2.47043e-06
	- 4 0.945028 0
	- 5 1.00003 1.04563e-05
	- 6 109.47 0.000638255
	----------------- Step 2390000 ----- CPU = 6722.9336 (sec) ----------------
	-TotEng = -3392.5703 KinEng = 634.4443 Temp = 292.9031
	-PotEng = -4027.0147 E_bond = 0.0184 E_angle = 2.9236
	-E_dihed = 0.2964 E_impro = 0.0000 E_vdwl = 756.6299
	-E_coul = 14694.7498 E_long = -19481.6328 Press = 169.3518
	-Volume = 10700.8659
	+ 2 1.08993 8.6805e-07
	+ 4 0.944938 0
	+ 5 0.999936 5.2948e-06
	+ 6 109.47 0.000548264
	+---------------- Step 2390000 ----- CPU = 7996.9577 (sec) ----------------
	+TotEng = -3326.0123 KinEng = 635.7513 Temp = 293.5065
	+PotEng = -3961.7637 E_bond = 2.6008 E_angle = 6.0141
	+E_dihed = 0.2345 E_impro = 0.0000 E_vdwl = 708.0928
	+E_coul = 14846.8489 E_long = -19525.5548 Press = -918.9403
	+Volume = 11076.0018
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 1.09005 2.2625e-06
	- 4 0.945042 0
	- 5 1.00004 8.69954e-06
	- 6 109.47 0.000928843
	----------------- Step 2395000 ----- CPU = 6735.8078 (sec) ----------------
	-TotEng = -3408.8654 KinEng = 649.3795 Temp = 299.7982
	-PotEng = -4058.2449 E_bond = 0.1179 E_angle = 4.1993
	-E_dihed = 0.8429 E_impro = 0.0000 E_vdwl = 766.2146
	-E_coul = 14654.1070 E_long = -19483.7266 Press = -322.7308
	-Volume = 10956.8484
	+ 2 1.09006 1.32073e-06
	+ 4 0.945053 0
	+ 5 1.00006 7.23604e-06
	+ 6 109.47 0.000699858
	+---------------- Step 2395000 ----- CPU = 8012.2923 (sec) ----------------
	+TotEng = -3368.2674 KinEng = 660.4014 Temp = 304.8867
	+PotEng = -4028.6688 E_bond = 1.2481 E_angle = 1.3343
	+E_dihed = 0.4636 E_impro = 0.0000 E_vdwl = 731.9947
	+E_coul = 14762.0441 E_long = -19525.7536 Press = -767.8702
	+Volume = 11092.4508
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 1.08986 3.27152e-06
	- 4 0.944881 0
	- 5 0.999875 8.85827e-06
	- 6 109.47 0.000789559
	----------------- Step 2400000 ----- CPU = 6748.6137 (sec) ----------------
	-TotEng = -3402.7028 KinEng = 650.4679 Temp = 300.3007
	-PotEng = -4053.1707 E_bond = 0.1203 E_angle = 4.2077
	-E_dihed = 0.3946 E_impro = 0.0000 E_vdwl = 739.9928
	-E_coul = 14685.4275 E_long = -19483.3137 Press = -486.6888
	-Volume = 10800.6718
	+ 2 1.09009 3.76484e-07
	+ 4 0.945075 0
	+ 5 1.00008 4.71543e-06
	+ 6 109.47 0.000380906
	+---------------- Step 2400000 ----- CPU = 8027.5712 (sec) ----------------
	+TotEng = -3309.2793 KinEng = 651.1281 Temp = 300.6055
	+PotEng = -3960.4074 E_bond = 0.3629 E_angle = 3.5558
	+E_dihed = 0.3627 E_impro = 0.0000 E_vdwl = 762.7789
	+E_coul = 14795.1805 E_long = -19522.6481 Press = 399.3323
	+Volume = 11034.7281
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 1.0899 6.05101e-07
	- 4 0.944909 0
	- 5 0.999905 3.63539e-06
	- 6 109.47 0.00038903
	----------------- Step 2405000 ----- CPU = 6762.5572 (sec) ----------------
	-TotEng = -3353.4470 KinEng = 684.0269 Temp = 315.7938
	-PotEng = -4037.4740 E_bond = 1.6295 E_angle = 3.4542
	-E_dihed = 0.6927 E_impro = 0.0000 E_vdwl = 749.7269
	-E_coul = 14692.4813 E_long = -19485.4586 Press = -237.8796
	-Volume = 10891.0265
	+ 2 1.08997 3.76451e-07
	+ 4 0.944971 0
	+ 5 0.99997 7.48701e-06
	+ 6 109.47 0.000490968
	+---------------- Step 2405000 ----- CPU = 8043.9152 (sec) ----------------
	+TotEng = -3372.1319 KinEng = 642.2733 Temp = 296.5175
	+PotEng = -4014.4053 E_bond = 0.6181 E_angle = 3.0160
	+E_dihed = 0.6225 E_impro = 0.0000 E_vdwl = 799.4718
	+E_coul = 14706.8003 E_long = -19524.9340 Press = 1320.4242
	+Volume = 10597.2101
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 1.08994 4.19261e-06
	- 4 0.944948 0
	- 5 0.999945 1.2484e-05
	- 6 109.47 0.000956101
	----------------- Step 2410000 ----- CPU = 6776.8084 (sec) ----------------
	-TotEng = -3437.2446 KinEng = 641.2833 Temp = 296.0605
	-PotEng = -4078.5279 E_bond = 0.1607 E_angle = 2.3989
	-E_dihed = 1.3652 E_impro = 0.0000 E_vdwl = 826.8247
	-E_coul = 14574.4957 E_long = -19483.7730 Press = 984.9078
	-Volume = 10779.9805
	+ 2 1.08994 9.46476e-07
	+ 4 0.944949 0
	+ 5 0.999946 5.46698e-06
	+ 6 109.47 0.000520235
	+---------------- Step 2410000 ----- CPU = 8060.4525 (sec) ----------------
	+TotEng = -3365.0954 KinEng = 624.2371 Temp = 288.1908
	+PotEng = -3989.3325 E_bond = 0.0454 E_angle = 2.2937
	+E_dihed = 0.2333 E_impro = 0.0000 E_vdwl = 716.8241
	+E_coul = 14814.4698 E_long = -19523.1988 Press = -606.2366
	+Volume = 10848.1948
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 1.08993 1.56638e-06
	- 4 0.944939 0
	- 5 0.999936 5.52866e-06
	- 6 109.47 0.000704967
	----------------- Step 2415000 ----- CPU = 6790.6769 (sec) ----------------
	-TotEng = -3327.4874 KinEng = 678.9532 Temp = 313.4514
	-PotEng = -4006.4406 E_bond = 0.0431 E_angle = 5.6795
	-E_dihed = 0.3460 E_impro = 0.0000 E_vdwl = 759.5049
	-E_coul = 14712.0399 E_long = -19484.0540 Press = 70.9060
	-Volume = 10966.5300
	+ 2 1.08995 1.13831e-06
	+ 4 0.94496 0
	+ 5 0.999959 9.44972e-06
	+ 6 109.47 0.00104595
	+---------------- Step 2415000 ----- CPU = 8077.2743 (sec) ----------------
	+TotEng = -3386.0122 KinEng = 623.8781 Temp = 288.0250
	+PotEng = -4009.8902 E_bond = 0.4936 E_angle = 3.4138
	+E_dihed = 0.7328 E_impro = 0.0000 E_vdwl = 815.3798
	+E_coul = 14695.0279 E_long = -19524.9382 Press = 891.1489
	+Volume = 11175.5228
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 1.08995 2.29187e-06
	- 4 0.944954 0
	- 5 0.999951 6.98316e-06
	- 6 109.47 0.000558646
	----------------- Step 2420000 ----- CPU = 6804.4743 (sec) ----------------
	-TotEng = -3322.2666 KinEng = 646.7540 Temp = 298.5861
	-PotEng = -3969.0206 E_bond = 0.2936 E_angle = 3.6174
	-E_dihed = 0.8189 E_impro = 0.0000 E_vdwl = 745.6929
	-E_coul = 14765.1879 E_long = -19484.6313 Press = -109.1082
	-Volume = 11184.9306
	+ 2 1.09006 3.34295e-07
	+ 4 0.945056 0
	+ 5 1.00006 5.35324e-06
	+ 6 109.47 0.000455373
	+---------------- Step 2420000 ----- CPU = 8094.2362 (sec) ----------------
	+TotEng = -3428.6159 KinEng = 618.9951 Temp = 285.7707
	+PotEng = -4047.6110 E_bond = 0.7419 E_angle = 2.1983
	+E_dihed = 1.0029 E_impro = 0.0000 E_vdwl = 821.2706
	+E_coul = 14651.0115 E_long = -19523.8362 Press = 939.3754
	+Volume = 10923.1823
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 1.08991 1.91223e-06
	- 4 0.944923 0
	- 5 0.99992 1.11809e-05
	- 6 109.47 0.000943881
	----------------- Step 2425000 ----- CPU = 6818.3641 (sec) ----------------
	-TotEng = -3440.2546 KinEng = 626.1275 Temp = 289.0635
	-PotEng = -4066.3820 E_bond = 0.2189 E_angle = 2.6835
	-E_dihed = 0.4045 E_impro = 0.0000 E_vdwl = 862.7313
	-E_coul = 14549.0898 E_long = -19481.5100 Press = 1886.3263
	-Volume = 10736.9194
	+ 2 1.09016 8.13321e-08
	+ 4 0.945137 0
	+ 5 1.00015 3.27208e-06
	+ 6 109.47 0.000328122
	+---------------- Step 2425000 ----- CPU = 8111.2285 (sec) ----------------
	+TotEng = -3328.6320 KinEng = 674.6537 Temp = 311.4665
	+PotEng = -4003.2857 E_bond = 0.2144 E_angle = 4.3394
	+E_dihed = 0.1263 E_impro = 0.0000 E_vdwl = 733.5522
	+E_coul = 14783.2063 E_long = -19524.7244 Press = -580.4101
	+Volume = 11043.4383
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 1.09007 2.0512e-07
	- 4 0.945065 0
	- 5 1.00007 5.31731e-06
	- 6 109.47 0.000445599
	----------------- Step 2430000 ----- CPU = 6832.4965 (sec) ----------------
	-TotEng = -3352.1774 KinEng = 647.7598 Temp = 299.0504
	-PotEng = -3999.9372 E_bond = 0.1356 E_angle = 1.9195
	-E_dihed = 0.6251 E_impro = 0.0000 E_vdwl = 805.1972
	-E_coul = 14675.0491 E_long = -19482.8638 Press = 1200.4923
	-Volume = 10890.0799
	+ 2 1.09001 7.08232e-07
	+ 4 0.945006 0
	+ 5 1.00001 5.68864e-06
	+ 6 109.47 0.000449183
	+---------------- Step 2430000 ----- CPU = 8127.8547 (sec) ----------------
	+TotEng = -3357.4644 KinEng = 650.5124 Temp = 300.3212
	+PotEng = -4007.9768 E_bond = 0.5316 E_angle = 3.3694
	+E_dihed = 1.5374 E_impro = 0.0000 E_vdwl = 779.4817
	+E_coul = 14731.7672 E_long = -19524.6641 Press = 393.2365
	+Volume = 10802.2411
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 1.09002 7.86978e-07
	- 4 0.94502 0
	- 5 1.00002 4.86302e-06
	- 6 109.47 0.00043486
	----------------- Step 2435000 ----- CPU = 6846.5620 (sec) ----------------
	-TotEng = -3419.4873 KinEng = 635.6740 Temp = 293.4708
	-PotEng = -4055.1614 E_bond = 0.0286 E_angle = 2.5134
	-E_dihed = 0.4919 E_impro = 0.0000 E_vdwl = 776.0908
	-E_coul = 14653.7577 E_long = -19488.0438 Press = 0.2586
	-Volume = 10884.2338
	+ 2 1.08995 2.21424e-06
	+ 4 0.944958 0
	+ 5 0.999956 7.35947e-06
	+ 6 109.47 0.000791174
	+---------------- Step 2435000 ----- CPU = 8145.2146 (sec) ----------------
	+TotEng = -3403.2345 KinEng = 659.3468 Temp = 304.3998
	+PotEng = -4062.5813 E_bond = 0.4899 E_angle = 4.7088
	+E_dihed = 0.9247 E_impro = 0.0000 E_vdwl = 809.2569
	+E_coul = 14645.0046 E_long = -19522.9663 Press = 666.4326
	+Volume = 10960.1427
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 1.08989 7.43902e-07
	- 4 0.944906 0
	- 5 0.999901 5.39622e-06
	- 6 109.47 0.000470893
	----------------- Step 2440000 ----- CPU = 6860.3327 (sec) ----------------
	-TotEng = -3308.2462 KinEng = 676.8419 Temp = 312.4767
	-PotEng = -3985.0881 E_bond = 0.1584 E_angle = 5.1211
	-E_dihed = 0.3436 E_impro = 0.0000 E_vdwl = 730.5518
	-E_coul = 14763.9829 E_long = -19485.2458 Press = 40.5687
	-Volume = 10881.8609
	+ 2 1.09002 1.96614e-06
	+ 4 0.945019 0
	+ 5 1.00002 7.93351e-06
	+ 6 109.47 0.000769918
	+---------------- Step 2440000 ----- CPU = 8161.9194 (sec) ----------------
	+TotEng = -3360.3660 KinEng = 659.6174 Temp = 304.5247
	+PotEng = -4019.9834 E_bond = 0.1551 E_angle = 8.6354
	+E_dihed = 0.9820 E_impro = 0.0000 E_vdwl = 776.7823
	+E_coul = 14716.2670 E_long = -19522.8052 Press = 271.0160
	+Volume = 10896.8951
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 1.0899 2.58221e-07
	- 4 0.944911 0
	- 5 0.999907 3.93329e-06
	- 6 109.47 0.000363002
	----------------- Step 2445000 ----- CPU = 6873.9420 (sec) ----------------
	-TotEng = -3392.0904 KinEng = 634.4410 Temp = 292.9016
	-PotEng = -4026.5314 E_bond = 0.6303 E_angle = 5.2775
	-E_dihed = 0.1580 E_impro = 0.0000 E_vdwl = 775.4544
	-E_coul = 14677.6556 E_long = -19485.7071 Press = -78.9312
	-Volume = 11060.4749
	+ 2 1.08997 1.95275e-06
	+ 4 0.944975 0
	+ 5 0.999975 6.40918e-06
	+ 6 109.47 0.000567257
	+---------------- Step 2445000 ----- CPU = 8179.4648 (sec) ----------------
	+TotEng = -3409.5667 KinEng = 623.7699 Temp = 287.9750
	+PotEng = -4033.3366 E_bond = 0.3090 E_angle = 4.9227
	+E_dihed = 0.7364 E_impro = 0.0000 E_vdwl = 788.8962
	+E_coul = 14697.4253 E_long = -19525.6262 Press = 684.1398
	+Volume = 10735.0062
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 1.08991 2.95185e-06
	- 4 0.944928 0
	- 5 0.999923 7.73993e-06
	- 6 109.47 0.000677305
	----------------- Step 2450000 ----- CPU = 6887.7838 (sec) ----------------
	-TotEng = -3433.4046 KinEng = 614.8202 Temp = 283.8433
	-PotEng = -4048.2248 E_bond = 0.8868 E_angle = 5.8969
	-E_dihed = 0.6744 E_impro = 0.0000 E_vdwl = 844.1935
	-E_coul = 14586.1895 E_long = -19486.0659 Press = 1334.5432
	-Volume = 10749.0758
	+ 2 1.09002 4.12206e-06
	+ 4 0.945019 0
	+ 5 1.00002 9.45919e-06
	+ 6 109.47 0.000862958
	+---------------- Step 2450000 ----- CPU = 8196.8539 (sec) ----------------
	+TotEng = -3353.9753 KinEng = 661.3793 Temp = 305.3382
	+PotEng = -4015.3546 E_bond = 0.4021 E_angle = 7.0058
	+E_dihed = 0.4128 E_impro = 0.0000 E_vdwl = 701.2734
	+E_coul = 14799.0106 E_long = -19523.4594 Press = -1176.6152
	+Volume = 11055.0223
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 1.08992 3.07306e-06
	- 4 0.944931 0
	- 5 0.999928 5.40296e-06
	- 6 109.47 0.000607351
	----------------- Step 2455000 ----- CPU = 6901.7216 (sec) ----------------
	-TotEng = -3425.9603 KinEng = 614.6459 Temp = 283.7628
	-PotEng = -4040.6063 E_bond = 0.0369 E_angle = 4.6499
	-E_dihed = 0.7039 E_impro = 0.0000 E_vdwl = 809.2778
	-E_coul = 14630.1601 E_long = -19485.4348 Press = 615.4981
	-Volume = 10874.3865
	+ 2 1.08994 1.14116e-06
	+ 4 0.944944 0
	+ 5 0.999942 5.28283e-06
	+ 6 109.47 0.000453238
	+---------------- Step 2455000 ----- CPU = 8213.9807 (sec) ----------------
	+TotEng = -3332.7907 KinEng = 685.6286 Temp = 316.5333
	+PotEng = -4018.4193 E_bond = 0.2638 E_angle = 5.4801
	+E_dihed = 0.3360 E_impro = 0.0000 E_vdwl = 760.1796
	+E_coul = 14739.3877 E_long = -19524.0665 Press = 56.1842
	+Volume = 10913.5152
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 1.08991 1.27054e-06
	- 4 0.944919 0
	- 5 0.999915 4.49058e-06
	- 6 109.47 0.000429304
	----------------- Step 2460000 ----- CPU = 6915.6322 (sec) ----------------
	-TotEng = -3342.0577 KinEng = 677.8938 Temp = 312.9624
	-PotEng = -4019.9515 E_bond = 0.1964 E_angle = 3.8735
	-E_dihed = 0.2322 E_impro = 0.0000 E_vdwl = 741.5646
	-E_coul = 14716.5725 E_long = -19482.3907 Press = -332.0942
	-Volume = 10938.8036
	+ 2 1.08999 1.36825e-06
	+ 4 0.944992 0
	+ 5 0.999992 5.0658e-06
	+ 6 109.47 0.000464407
	+---------------- Step 2460000 ----- CPU = 8230.9411 (sec) ----------------
	+TotEng = -3367.1322 KinEng = 616.9089 Temp = 284.8076
	+PotEng = -3984.0412 E_bond = 0.0589 E_angle = 3.0877
	+E_dihed = 0.1654 E_impro = 0.0000 E_vdwl = 743.5311
	+E_coul = 14794.2782 E_long = -19525.1624 Press = -6.1637
	+Volume = 10951.9328
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 1.08994 3.97223e-07
	- 4 0.944951 0
	- 5 0.999949 7.57576e-06
	- 6 109.47 0.000687162
	----------------- Step 2465000 ----- CPU = 6929.5753 (sec) ----------------
	-TotEng = -3424.8504 KinEng = 652.9515 Temp = 301.4473
	-PotEng = -4077.8019 E_bond = 1.0423 E_angle = 3.7545
	-E_dihed = 0.5372 E_impro = 0.0000 E_vdwl = 806.4125
	-E_coul = 14596.9780 E_long = -19486.5263 Press = 825.5795
	-Volume = 10810.6176
	+ 2 1.09006 1.67767e-06
	+ 4 0.94505 0
	+ 5 1.00005 5.57303e-06
	+ 6 109.47 0.000462166
	+---------------- Step 2465000 ----- CPU = 8247.7893 (sec) ----------------
	+TotEng = -3440.7430 KinEng = 617.1934 Temp = 284.9389
	+PotEng = -4057.9364 E_bond = 1.2502 E_angle = 2.8815
	+E_dihed = 1.0712 E_impro = 0.0000 E_vdwl = 833.7511
	+E_coul = 14627.0402 E_long = -19523.9306 Press = 1593.2942
	+Volume = 10713.3461
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 1.09009 1.17739e-06
	- 4 0.945075 0
	- 5 1.00008 4.20716e-06
	- 6 109.47 0.000400251
	----------------- Step 2470000 ----- CPU = 6943.6457 (sec) ----------------
	-TotEng = -3311.9604 KinEng = 675.2746 Temp = 311.7532
	-PotEng = -3987.2350 E_bond = 0.1852 E_angle = 3.2237
	-E_dihed = 0.3783 E_impro = 0.0000 E_vdwl = 757.1068
	-E_coul = 14736.4106 E_long = -19484.5397 Press = 348.6255
	-Volume = 10962.7162
	+ 2 1.0899 5.35326e-07
	+ 4 0.944911 0
	+ 5 0.999906 4.45796e-06
	+ 6 109.47 0.000374872
	+---------------- Step 2470000 ----- CPU = 8264.8736 (sec) ----------------
	+TotEng = -3358.4435 KinEng = 646.9547 Temp = 298.6788
	+PotEng = -4005.3982 E_bond = 0.4686 E_angle = 2.8292
	+E_dihed = 0.3587 E_impro = 0.0000 E_vdwl = 764.9961
	+E_coul = 14752.2650 E_long = -19526.3158 Press = 191.0275
	+Volume = 10985.2779
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 1.08988 2.28592e-06
	- 4 0.944896 0
	- 5 0.999889 6.74812e-06
	- 6 109.47 0.000803372
	----------------- Step 2475000 ----- CPU = 6957.5578 (sec) ----------------
	-TotEng = -3385.9712 KinEng = 637.2841 Temp = 294.2141
	-PotEng = -4023.2553 E_bond = 0.4104 E_angle = 2.4334
	-E_dihed = 0.3723 E_impro = 0.0000 E_vdwl = 711.7099
	-E_coul = 14744.5109 E_long = -19482.6921 Press = -1042.6465
	-Volume = 10906.0851
	+ 2 1.08995 2.07454e-06
	+ 4 0.944956 0
	+ 5 0.999953 6.28707e-06
	+ 6 109.47 0.00074402
	+---------------- Step 2475000 ----- CPU = 8281.7740 (sec) ----------------
	+TotEng = -3349.6428 KinEng = 665.2020 Temp = 307.1030
	+PotEng = -4014.8448 E_bond = 0.6141 E_angle = 4.5777
	+E_dihed = 0.3922 E_impro = 0.0000 E_vdwl = 813.7039
	+E_coul = 14689.8375 E_long = -19523.9702 Press = 972.0023
	+Volume = 11089.8628
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 1.09001 3.6837e-07
	- 4 0.945008 0
	- 5 1.00001 4.99075e-06
	- 6 109.47 0.000396302
	----------------- Step 2480000 ----- CPU = 6971.6262 (sec) ----------------
	-TotEng = -3378.2949 KinEng = 636.8213 Temp = 294.0005
	-PotEng = -4015.1162 E_bond = 0.4109 E_angle = 4.9180
	-E_dihed = 0.7060 E_impro = 0.0000 E_vdwl = 746.0385
	-E_coul = 14717.2289 E_long = -19484.4186 Press = -111.8875
	-Volume = 10851.2401
	+ 2 1.09013 2.10709e-06
	+ 4 0.945111 0
	+ 5 1.00012 5.28726e-06
	+ 6 109.47 0.000549985
	+---------------- Step 2480000 ----- CPU = 8298.2921 (sec) ----------------
	+TotEng = -3396.6120 KinEng = 612.9993 Temp = 283.0026
	+PotEng = -4009.6113 E_bond = 0.0495 E_angle = 5.0486
	+E_dihed = 0.7271 E_impro = 0.0000 E_vdwl = 800.5533
	+E_coul = 14710.6880 E_long = -19526.6777 Press = 764.2428
	+Volume = 10931.2764
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 1.09 8.9547e-07
	- 4 0.945002 0
	- 5 1 7.11675e-06
	- 6 109.47 0.000697673
	----------------- Step 2485000 ----- CPU = 6985.5190 (sec) ----------------
	-TotEng = -3401.0606 KinEng = 655.4622 Temp = 302.6064
	-PotEng = -4056.5228 E_bond = 0.1243 E_angle = 3.4724
	-E_dihed = 0.8521 E_impro = 0.0000 E_vdwl = 786.2014
	-E_coul = 14638.3584 E_long = -19485.5315 Press = -22.0551
	-Volume = 11033.7608
	+ 2 1.08997 2.40774e-06
	+ 4 0.944976 0
	+ 5 0.999976 6.63149e-06
	+ 6 109.47 0.000853951
	+---------------- Step 2485000 ----- CPU = 8315.1937 (sec) ----------------
	+TotEng = -3335.2532 KinEng = 663.5231 Temp = 306.3279
	+PotEng = -3998.7763 E_bond = 0.0407 E_angle = 5.7371
	+E_dihed = 0.9477 E_impro = 0.0000 E_vdwl = 767.9866
	+E_coul = 14750.4102 E_long = -19523.8986 Press = 283.9377
	+Volume = 11045.6976
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 1.09005 1.58932e-06
	- 4 0.945047 0
	- 5 1.00005 5.57081e-06
	- 6 109.47 0.000649677
	----------------- Step 2490000 ----- CPU = 7000.4943 (sec) ----------------
	-TotEng = -3322.9044 KinEng = 655.3816 Temp = 302.5692
	-PotEng = -3978.2860 E_bond = 0.0787 E_angle = 4.3430
	-E_dihed = 0.1681 E_impro = 0.0000 E_vdwl = 738.0044
	-E_coul = 14764.4706 E_long = -19485.3508 Press = 29.2231
	-Volume = 10846.4900
	+ 2 1.08992 2.11742e-06
	+ 4 0.94493 0
	+ 5 0.999926 8.55577e-06
	+ 6 109.47 0.000759038
	+---------------- Step 2490000 ----- CPU = 8330.9682 (sec) ----------------
	+TotEng = -3328.3075 KinEng = 654.1394 Temp = 301.9957
	+PotEng = -3982.4469 E_bond = 0.0283 E_angle = 4.4490
	+E_dihed = 0.7149 E_impro = 0.0000 E_vdwl = 769.0748
	+E_coul = 14768.6967 E_long = -19525.4106 Press = 57.9365
	+Volume = 11118.3115
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 1.08997 1.25964e-06
	- 4 0.944974 0
	- 5 0.999973 5.93195e-06
	- 6 109.47 0.000586154
	----------------- Step 2495000 ----- CPU = 7015.7709 (sec) ----------------
	-TotEng = -3368.7690 KinEng = 626.7835 Temp = 289.3664
	-PotEng = -3995.5525 E_bond = 0.1688 E_angle = 3.4765
	-E_dihed = 0.8597 E_impro = 0.0000 E_vdwl = 746.0156
	-E_coul = 14737.3045 E_long = -19483.3776 Press = -543.9777
	-Volume = 11275.2934
	+ 2 1.09004 1.24516e-07
	+ 4 0.945031 0
	+ 5 1.00003 3.68079e-06
	+ 6 109.47 0.000353323
	+---------------- Step 2495000 ----- CPU = 8347.1411 (sec) ----------------
	+TotEng = -3431.7969 KinEng = 637.8903 Temp = 294.4940
	+PotEng = -4069.6872 E_bond = 0.3042 E_angle = 2.4290
	+E_dihed = 2.1077 E_impro = 0.0000 E_vdwl = 793.1041
	+E_coul = 14657.7688 E_long = -19525.4010 Press = 206.8309
	+Volume = 10811.2197
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 1.0901 1.65544e-06
	- 4 0.945087 1.33227e-15
	- 5 1.00009 4.70168e-06
	- 6 109.47 0.000419489
	----------------- Step 2500000 ----- CPU = 7030.3597 (sec) ----------------
	-TotEng = -3418.1649 KinEng = 625.2149 Temp = 288.6422
	-PotEng = -4043.3798 E_bond = 0.8096 E_angle = 3.0500
	-E_dihed = 1.2222 E_impro = 0.0000 E_vdwl = 771.7240
	-E_coul = 14663.4159 E_long = -19483.6015 Press = -89.4154
	-Volume = 10872.6230
	-Loop time of 7030.36 on 8 procs for 2500000 steps with 1090 atoms
	-
	-Pair time (%) = 3631.04 (51.648)
	-Bond time (%) = 9.26299 (0.131757)
	-Kspce time (%) = 1280.9 (18.2195)
	-Neigh time (%) = 488.218 (6.94442)
	-Comm time (%) = 712.746 (10.1381)
	-Outpt time (%) = 0.225342 (0.00320527)
	-Other time (%) = 907.975 (12.9151)
	+ 2 1.09009 2.16912e-06
	+ 4 0.945081 0
	+ 5 1.00009 8.43249e-06
	+ 6 109.47 0.000802281
	+---------------- Step 2500000 ----- CPU = 8363.3111 (sec) ----------------
	+TotEng = -3407.5670 KinEng = 614.0678 Temp = 283.4959
	+PotEng = -4021.6348 E_bond = 0.1065 E_angle = 2.2100
	+E_dihed = 1.0090 E_impro = 0.0000 E_vdwl = 694.6476
	+E_coul = 14802.9104 E_long = -19522.5184 Press = -1612.9027
	+Volume = 11069.8617
	+Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms

	-FFT time (% of Kspce) = 154.525 (12.0638)
	-FFT Gflps 3d (1d only) = 4.16819 51.8705
	+Pair time (%) = 4689.03 (56.0667)
	+Bond time (%) = 14.1708 (0.16944)
	+Kspce time (%) = 1290.83 (15.4344)
	+Neigh time (%) = 690.183 (8.2525)
	+Comm time (%) = 620.646 (7.42105)
	+Outpt time (%) = 0.0944748 (0.00112963)
	+Other time (%) = 1058.36 (12.6548)

	-Nlocal: 136.25 ave 149 max 128 min
	-Histogram: 2 1 1 1 0 1 0 0 1 1
	-Nghost: 4227 ave 4304 max 4165 min
	-Histogram: 2 0 2 0 1 0 0 1 1 1
	-Neighs: 49472.5 ave 57843 max 44341 min
	-Histogram: 1 2 1 1 0 2 0 0 0 1
	+Nlocal: 181.667 ave 193 max 170 min
	+Histogram: 1 0 1 0 0 2 1 0 0 1
	+Nghost: 4813.33 ave 4893 max 4736 min
	+Histogram: 1 1 0 0 0 1 2 0 0 1
	+Neighs: 64773.3 ave 68618 max 59375 min
	+Histogram: 1 0 0 1 1 0 0 1 0 2

	-Total # of neighbors = 395780
	-Ave neighs/atom = 363.101
	+Total # of neighbors = 388640
	+Ave neighs/atom = 356.55
	Ave special neighs/atom = 2.05872
	-Neighbor list builds = 206182
	-Dangerous builds = 32942
	+Neighbor list builds = 206212
	+Dangerous builds = 33124

	write_restart restart.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267748
	+ G vector (1/distance) = 0.267244
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.025808
	- estimated relative force accuracy = 7.772e-05
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.267748
	+ G vector (1/distance) = 0.267244
	grid = 12 12 12
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.025808
	- estimated relative force accuracy = 7.772e-05
	+ estimated absolute RMS force accuracy = 0.026276
	+ estimated relative force accuracy = 7.91294e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2197 288
	+ 3d grid and FFT values/proc = 2717 288
	diff --git a/examples/USER/fep/CC-CO/mols/README.md b/examples/USER/fep/CC-CO/mols/README.md
	new file mode 100644
	index 000000000..4206ccd7f
	--- /dev/null
	+++ b/examples/USER/fep/CC-CO/mols/README.md
	@@ -0,0 +1,15 @@
	+Ethane to Methanol Molecule Files
	+=================================
	+
	+Files necessary to build starting configurations using the
	+[fftool.py](http://www.github.com/agiliopadua/fftool) utility and
	+[Packmol](http://www.ime.unicamp.br/~martinez/packmol/), for example:
	+
	+ fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50
	+
	+ packmol < pack.in
	+
	+ fftool.py 1 CC-CO.zmat 360 spce.zmat -r 50 -l -a
	+
	+The resulting `in.lmp` files have to be modified to introduce the free
	+energy route.
	diff --git a/examples/USER/fep/CH4-CF4/README.md b/examples/USER/fep/CH4-CF4/README.md
	new file mode 100644
	index 000000000..583cfdbf3
	--- /dev/null
	+++ b/examples/USER/fep/CH4-CF4/README.md
	@@ -0,0 +1,57 @@
	+Methane to Tetrafluoromethane in Water
	+======================================
	+
	+Example calculation of the difference in free energy of hydration upon
	+transforming methane into tetrafluoromethane with LAMMPS using
	+compute fep and fix adapt.
	+
	+Methane and tetrafluoromethane are represented by the OPLS-AA force
	+field (1 molecule). Water is represented by the 3-site SPC/E model
	+(360 molecules).
	+
	+The strategy used to perform the alchemical transformation is the
	+following:
	+
	+* The dual topology approach is used, therefore all the atoms of
	+ methane and perfluorommethane are present throughout the simulation,
	+ only some of them are dummy sites at the endpoints of the
	+ transformation. Masses and intramolecular terms (bond lengths,
	+ angles, dihedrals) are not changed.
	+
	+* Interactions of sites that are being created (from dummy sites) or
	+ deleted (to become dummy sites) are treated using soft-core verions
	+ of the Lennard-Jones and Coulomb potentials (*pair
	+ lj/cut/coul/long/soft*) in order to avoid singularities. The
	+ exponent of the coupling parameter lambda in the soft-core pair
	+ potentials was in this example n = 1.
	+
	+* Eletrostatic charges that are modified are varied linearly from the
	+ initial to the final values. This keeps the overall charge of the
	+ molecule constant, which is good for the long range electrostatics
	+ (the coupling parameter lambda has no effect on the kspace terms).
	+
	+The following directories contain input files and results for
	+calculations using Bennet's acceptance ratio (BAR) method:
	+
	+* `bar01` -- Calculation using BAR, 1-step transformation of a CH4
	+ molecule into CF4. Results in `bar01.lmp`
	+
	+* `bar10` -- Calculation using BAR, 1-step transformation of a
	+ CF4 molecule into CH4. Results in `bar10.lmp`
	+
	+The Python script `bar.py` found in the `tools` directory can
	+be used to calculate the free-energy difference corresponding to the
	+transformation:
	+
	+ bar.py 300 bar01.lmp bar10.lmp
	+
	+The outputs are in kcal/mol and can be compared with the experimental
	+value of 1.2 kcal/mol and with a simulation value from the literature
	+(using a different force field): 0.8 kcal/mol
	+[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103]. This small
	+free energy difference is difficult to predict.
	+
	+These example calculations are for tutorial purposes only. The results
	+may not be of research quality (not enough sampling, size of the step
	+in lambda or of the delta for numerical derivative not optimized, no
	+evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CH4hyd/README.md b/examples/USER/fep/CH4hyd/README
	similarity index 97%
	rename from examples/USER/fep/CH4hyd/README.md
	rename to examples/USER/fep/CH4hyd/README
	index 1dc75a108..c441a50c3 100644
	--- a/examples/USER/fep/CH4hyd/README.md
	+++ b/examples/USER/fep/CH4hyd/README
	@@ -1,59 +1,59 @@
	Free Energy of Hydration of Methane
	===================================

	Example calculation of the free energy of hydration of methane with
	-LAMMPS using compute fep and fix adapt.
	+LAMMPS using compute fep and fix adapt/fep.

	Methane is represented by the 5-site OPLS-AA model (1 molecule). Water
	is represented by the 4-site TIP4P-Ew model (360 molecules). Interactions
	of sites that are being created or deleted are treated using soft-core
	verions of the Lennard-Jones and Coulomb potentials (*pair
	lj/cut/coul/long/soft*) in order to avoid singularities.

	The following directories contain input files and results for
	calculations using free-energy perturbation (FEP) and
	finite-difference thermodynamic integration (FDTI):

	* `mols` -- molecule description files and force field database used
	to create the initial configuration used for the simulations
	`data.lmp`

	* `fep01` -- Calculation using FEP, multi-stage creation of a methane
	molecule. Results in `fep01.lmp`

	* `fep10` -- Calculation using FEP, multi-stage deletion of a methane
	molecule. Results in `fep10.lmp`

	* `fdti01` -- Calculation using TI/FDTI, creation of a methane
	molecule. Results in `fdti01.lmp`

	* `fdti10` -- Calculation using TI/FDTI, deletion a methane
	molecule. Results in `fdti10.lmp`

	The free-energy profiles can be observed by plotting the values in the
	third column of the results files. The Python scripts `fep.py`,
	`nti.py` and `fdti.py` found in the `tools` directory can be used to
	calculate the free-energy differences corresponding to the above
	transformations:

	fep.py 300 < fep01.lmp

	fep.py 300 < fep10.lmp

	nti.py 300 0.002 < fdti01.lmp

	nti.py 300 0.002 < fdti10.lmp

	fdti.py 300 0.002 < fdti01.lmp

	fdti.py 300 0.002 < fdti10.lmp

	The outputs are in kcal/mol and can be compared with the experimental
	value of 2.0 kcal/mol, or with a simulation value from the literature
	obtained with the same force field models used here: 2.27 kcal/mol
	[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508].

	These example calculations are for tutorial purposes only. The results
	may not be of research quality (not enough sampling, size of the step
	in lambda or of the delta for numerical derivative not optimized, no
	evaluation of ideal-gas contributions, etc.)
	diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
	index ee5e6cda4..b6a6ca23a 100644
	--- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
	+++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.000446819 0.999261
	-250000 0.00616472 0.989735
	-375000 0.0134402 0.977764
	-500000 0.0212226 0.965209
	-625000 0.0268231 0.956445
	-750000 0.0187644 0.969568
	-875000 0.0159261 0.974132
	-1000000 0.00775701 0.987344
	-1125000 0.00565507 0.990774
	-1250000 0.00353241 0.994238
	-1375000 0.00203707 0.996707
	-1500000 0.00050588 0.999235
	-1625000 -0.000372564 1.00069
	-1750000 -0.00191033 1.00326
	-1875000 -0.00228176 1.00388
	-2000000 -0.00294996 1.00499
	-2125000 -0.00358192 1.00605
	-2250000 -0.00450789 1.0076
	-2375000 -0.00518595 1.00875
	-2500000 -0.00598456 1.01009
	+125000 0.000490778 0.999186
	+250000 0.00619786 0.989679
	+375000 0.0128045 0.978813
	+500000 0.0203102 0.96667
	+625000 0.0272161 0.955808
	+750000 0.0215735 0.965087
	+875000 0.0148509 0.975821
	+1000000 0.00936378 0.984752
	+1125000 0.00490088 0.992007
	+1250000 0.00388501 0.99366
	+1375000 0.00122887 0.998043
	+1500000 0.000498063 0.999247
	+1625000 -0.000468616 1.00085
	+1750000 -0.00131731 1.00226
	+1875000 -0.00247035 1.00419
	+2000000 -0.00306799 1.00519
	+2125000 -0.00355565 1.006
	+2250000 -0.00434289 1.00733
	+2375000 -0.00497634 1.00839
	+2500000 -0.00576373 1.00972
	diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
	index 0c52f1060..9c57446ca 100644
	--- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
	+++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
	@@ -1,80 +1,80 @@
	# created by fftool

	print "Methane in TIP4P water"

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp

	pair_style hybrid &
	lj/cut/coul/long 10.0 10.0 &
	lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000

	run 250000

	reset_timestep 0

	variable lambda equal ramp(0.0,1.0)

	fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal 0.002

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}

	# write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps
	index 1ca2e37a2..138f0974e 100644
	--- a/examples/USER/fep/CH4hyd/fdti01/log.lammps
	+++ b/examples/USER/fep/CH4hyd/fdti01/log.lammps
	@@ -1,5156 +1,5156 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	print "Methane in TIP4P water"
	Methane in TIP4P water

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp
	- 1 = max bonds/atom
	- 6 = max angles/atom
	orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	724 bonds
	+ reading angles ...
	366 angles
	4 = max # of 1-2 neighbors
	3 = max # of 1-3 neighbors
	3 = max # of 1-4 neighbors
	4 = max # of special neighbors

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	0 = # of size 2 clusters
	0 = # of size 3 clusters
	0 = # of size 4 clusters
	360 = # of frozen angles

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 1 1000

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270215
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0258727
	estimated relative force accuracy = 7.7915e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 0.9572 1.71599e-05
	2 104.52 0.00161974
	-Memory usage per processor = 6.56628 Mbytes
	+Memory usage per processor = 5.49587 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -98.9523 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000
	PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685
	E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
	-E_coul = 29920.5812 E_long = -29816.5343 Press = 611.7168
	+E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.956987 5.37085e-06
	- 2 104.52 0.000387558
	----------------- Step 5000 ----- CPU = 70.5042 (sec) ----------------
	-TotEng = -3321.0930 KinEng = 654.3650 Temp = 303.2126
	-PotEng = -3975.4580 E_bond = 0.0175 E_angle = 0.3281
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5550
	-E_coul = 25326.8455 E_long = -30014.2042 Press = -1123.1167
	-Volume = 11193.6494
	+ 2 0.956968 4.77628e-06
	+ 2 104.52 0.000366538
	+---------------- Step 5000 ----- CPU = 42.2769 (sec) ----------------
	+TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738
	+PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532
	+E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693
	+Volume = 11066.8588
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956999 1.06148e-05
	- 2 104.52 0.000564695
	----------------- Step 10000 ----- CPU = 139.0372 (sec) ----------------
	-TotEng = -3323.2836 KinEng = 665.3609 Temp = 308.3077
	-PotEng = -3988.6445 E_bond = 0.0175 E_angle = 0.3707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5231
	-E_coul = 25273.5699 E_long = -30017.1257 Press = -0.4711
	-Volume = 10868.1037
	+ 2 0.957012 1.18919e-05
	+ 2 104.52 0.00072573
	+---------------- Step 10000 ----- CPU = 88.2123 (sec) ----------------
	+TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220
	+PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283
	+E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290
	+Volume = 10823.1490
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957057 5.23147e-06
	- 2 104.52 0.000487776
	----------------- Step 15000 ----- CPU = 205.2843 (sec) ----------------
	-TotEng = -3292.6905 KinEng = 636.7244 Temp = 295.0384
	-PotEng = -3929.4149 E_bond = 0.1256 E_angle = 0.6451
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4625
	-E_coul = 25289.9690 E_long = -30015.6171 Press = 1608.2695
	-Volume = 10777.5871
	+ 2 0.957028 5.94589e-06
	+ 2 104.52 0.000452914
	+---------------- Step 15000 ----- CPU = 133.6248 (sec) ----------------
	+TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539
	+PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094
	+E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953
	+Volume = 10852.2681
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.956946 5.06315e-06
	- 2 104.52 0.000667151
	----------------- Step 20000 ----- CPU = 271.5660 (sec) ----------------
	-TotEng = -3312.4517 KinEng = 655.2283 Temp = 303.6126
	-PotEng = -3967.6800 E_bond = 0.0891 E_angle = 0.3940
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4789
	-E_coul = 25304.9920 E_long = -30016.6340 Press = -295.2331
	-Volume = 10998.9236
	+ 2 0.95701 7.89244e-06
	+ 2 104.52 0.000606133
	+---------------- Step 20000 ----- CPU = 180.7964 (sec) ----------------
	+TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532
	+PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216
	+E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030
	+Volume = 10827.2117
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.956974 4.91803e-06
	- 2 104.52 0.000413447
	----------------- Step 25000 ----- CPU = 340.7553 (sec) ----------------
	-TotEng = -3285.1685 KinEng = 653.9823 Temp = 303.0352
	-PotEng = -3939.1508 E_bond = 0.0095 E_angle = 0.6281
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4554
	-E_coul = 25324.7126 E_long = -30017.9564 Press = 458.2755
	-Volume = 10832.2240
	+ 2 0.956982 4.95943e-06
	+ 2 104.52 0.000416774
	+---------------- Step 25000 ----- CPU = 227.1977 (sec) ----------------
	+TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158
	+PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949
	+E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040
	+Volume = 10872.6141
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956986 4.38048e-06
	- 2 104.52 0.000463748
	----------------- Step 30000 ----- CPU = 421.1589 (sec) ----------------
	-TotEng = -3329.5401 KinEng = 612.6747 Temp = 283.8946
	-PotEng = -3942.2148 E_bond = 0.0361 E_angle = 0.8512
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7621
	-E_coul = 25266.2828 E_long = -30018.1470 Press = 1120.4110
	-Volume = 10942.2168
	+ 2 0.957056 5.61182e-06
	+ 2 104.52 0.000408936
	+---------------- Step 30000 ----- CPU = 272.8836 (sec) ----------------
	+TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567
	+PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163
	+E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656
	+Volume = 10781.4914
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.957013 5.39331e-06
	- 2 104.52 0.000443648
	----------------- Step 35000 ----- CPU = 479.4418 (sec) ----------------
	-TotEng = -3289.1737 KinEng = 625.1830 Temp = 289.6905
	-PotEng = -3914.3567 E_bond = 0.1647 E_angle = 0.6418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4284
	-E_coul = 25374.3324 E_long = -30015.9239 Press = -453.9890
	-Volume = 11128.8792
	+ 2 0.956985 8.2853e-06
	+ 2 104.52 0.000556762
	+---------------- Step 35000 ----- CPU = 318.6148 (sec) ----------------
	+TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634
	+PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063
	+E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254
	+Volume = 10876.2249
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957025 1.00258e-05
	- 2 104.52 0.000806246
	----------------- Step 40000 ----- CPU = 542.5726 (sec) ----------------
	-TotEng = -3280.9689 KinEng = 622.8619 Temp = 288.6150
	-PotEng = -3903.8308 E_bond = 0.2205 E_angle = 0.8322
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9427
	-E_coul = 25401.3636 E_long = -30016.1898 Press = 33.4460
	-Volume = 10622.4300
	+ 2 0.957031 6.43591e-06
	+ 2 104.52 0.000614817
	+---------------- Step 40000 ----- CPU = 364.2919 (sec) ----------------
	+TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836
	+PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264
	+E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396
	+Volume = 10735.8951
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956962 5.77182e-06
	- 2 104.52 0.000401965
	----------------- Step 45000 ----- CPU = 624.4596 (sec) ----------------
	-TotEng = -3297.1391 KinEng = 630.2999 Temp = 292.0615
	-PotEng = -3927.4390 E_bond = 0.0429 E_angle = 0.4918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9164
	-E_coul = 25268.6946 E_long = -30015.5848 Press = 1777.4549
	-Volume = 10862.7933
	+ 2 0.956983 6.58241e-06
	+ 2 104.52 0.000493721
	+---------------- Step 45000 ----- CPU = 410.1968 (sec) ----------------
	+TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946
	+PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228
	+E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113
	+Volume = 11080.9641
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.956971 1.28489e-05
	- 2 104.52 0.00146058
	----------------- Step 50000 ----- CPU = 704.9196 (sec) ----------------
	-TotEng = -3269.6316 KinEng = 643.8576 Temp = 298.3438
	-PotEng = -3913.4892 E_bond = 0.0342 E_angle = 1.0292
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3247
	-E_coul = 25369.2684 E_long = -30015.1456 Press = 73.8082
	-Volume = 11054.7566
	+ 2 0.956917 7.18125e-06
	+ 2 104.52 0.000555664
	+---------------- Step 50000 ----- CPU = 455.7746 (sec) ----------------
	+TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740
	+PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208
	+E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741
	+Volume = 11062.7961
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956956 6.96602e-06
	- 2 104.52 0.000922153
	----------------- Step 55000 ----- CPU = 773.5219 (sec) ----------------
	-TotEng = -3313.1083 KinEng = 664.3501 Temp = 307.8393
	-PotEng = -3977.4584 E_bond = 0.0964 E_angle = 1.3494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5982
	-E_coul = 25270.6552 E_long = -30014.1575 Press = 32.9960
	-Volume = 11034.4010
	+ 2 0.95703 8.65925e-06
	+ 2 104.52 0.000682672
	+---------------- Step 55000 ----- CPU = 502.5155 (sec) ----------------
	+TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541
	+PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689
	+E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078
	+Volume = 10862.9815
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957016 6.40034e-06
	- 2 104.52 0.000426619
	----------------- Step 60000 ----- CPU = 865.5535 (sec) ----------------
	-TotEng = -3304.8708 KinEng = 613.0629 Temp = 284.0745
	-PotEng = -3917.9337 E_bond = 0.0857 E_angle = 0.9546
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4278
	-E_coul = 25348.7100 E_long = -30015.1118 Press = 596.2364
	-Volume = 10702.7572
	+ 2 0.957024 6.999e-06
	+ 2 104.52 0.000467865
	+---------------- Step 60000 ----- CPU = 548.1857 (sec) ----------------
	+TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274
	+PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079
	+E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928
	+Volume = 10833.4955
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.956913 9.47821e-06
	- 2 104.52 0.000742874
	----------------- Step 65000 ----- CPU = 950.2408 (sec) ----------------
	-TotEng = -3295.3881 KinEng = 666.9274 Temp = 309.0336
	-PotEng = -3962.3155 E_bond = 0.0190 E_angle = 0.8209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1342
	-E_coul = 25318.9664 E_long = -30015.2559 Press = -415.9335
	-Volume = 11088.3504
	+ 2 0.957017 6.16431e-06
	+ 2 104.52 0.000698347
	+---------------- Step 65000 ----- CPU = 593.8617 (sec) ----------------
	+TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089
	+PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288
	+E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479
	+Volume = 11019.4740
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956933 5.11801e-06
	- 2 104.52 0.000368852
	----------------- Step 70000 ----- CPU = 1030.8079 (sec) ----------------
	-TotEng = -3303.6965 KinEng = 652.2978 Temp = 302.2547
	-PotEng = -3955.9943 E_bond = 0.0410 E_angle = 0.8692
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5821
	-E_coul = 25357.9079 E_long = -30013.3946 Press = -912.1836
	-Volume = 10894.5099
	+ 2 0.956962 8.47486e-06
	+ 2 104.52 0.00072569
	+---------------- Step 70000 ----- CPU = 640.0453 (sec) ----------------
	+TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345
	+PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926
	+E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404
	+Volume = 10892.6747
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.95698 8.65804e-06
	- 2 104.52 0.00060091
	----------------- Step 75000 ----- CPU = 1089.4382 (sec) ----------------
	-TotEng = -3296.2419 KinEng = 650.8715 Temp = 301.5938
	-PotEng = -3947.1134 E_bond = 0.4759 E_angle = 0.4847
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7404
	-E_coul = 25272.7158 E_long = -30013.5302 Press = 1193.3856
	-Volume = 10860.2470
	+ 2 0.956984 5.3197e-06
	+ 2 104.52 0.000491953
	+---------------- Step 75000 ----- CPU = 686.5123 (sec) ----------------
	+TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296
	+PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054
	+E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880
	+Volume = 11036.5014
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.957031 7.64961e-06
	- 2 104.52 0.000848638
	----------------- Step 80000 ----- CPU = 1171.0488 (sec) ----------------
	-TotEng = -3321.2666 KinEng = 649.2675 Temp = 300.8505
	-PotEng = -3970.5340 E_bond = 0.1435 E_angle = 1.2143
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8089
	-E_coul = 25285.7249 E_long = -30016.4256 Press = 644.5683
	-Volume = 10815.5293
	+ 2 0.956989 1.10749e-05
	+ 2 104.52 0.00095038
	+---------------- Step 80000 ----- CPU = 731.8046 (sec) ----------------
	+TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977
	+PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695
	+E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946
	+Volume = 10661.6681
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957056 7.65295e-06
	- 2 104.52 0.000501964
	----------------- Step 85000 ----- CPU = 1260.5711 (sec) ----------------
	-TotEng = -3325.5128 KinEng = 628.6907 Temp = 291.3159
	-PotEng = -3954.2035 E_bond = 0.0578 E_angle = 2.4138
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1837
	-E_coul = 25364.8688 E_long = -30015.7276 Press = -550.7286
	-Volume = 10698.6660
	+ 2 0.95696 1.4632e-05
	+ 2 104.52 0.0014576
	+---------------- Step 85000 ----- CPU = 777.5935 (sec) ----------------
	+TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282
	+PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592
	+E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925
	+Volume = 10883.9729
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.956985 1.09039e-05
	- 2 104.52 0.000700237
	----------------- Step 90000 ----- CPU = 1337.1531 (sec) ----------------
	-TotEng = -3272.0785 KinEng = 654.4513 Temp = 303.2526
	-PotEng = -3926.5298 E_bond = 0.3010 E_angle = 0.7387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3088
	-E_coul = 25371.1076 E_long = -30014.9859 Press = -298.9365
	-Volume = 11026.8870
	+ 2 0.957015 9.01738e-06
	+ 2 104.52 0.000584204
	+---------------- Step 90000 ----- CPU = 823.6037 (sec) ----------------
	+TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913
	+PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144
	+E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886
	+Volume = 10875.0529
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.957021 5.20533e-06
	- 2 104.52 0.000467483
	----------------- Step 95000 ----- CPU = 1423.9128 (sec) ----------------
	-TotEng = -3316.3547 KinEng = 642.7476 Temp = 297.8294
	-PotEng = -3959.1023 E_bond = 0.1090 E_angle = 1.2767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6015
	-E_coul = 25302.6967 E_long = -30015.7863 Press = -48.1992
	-Volume = 11138.7042
	+ 2 0.956966 4.45216e-06
	+ 2 104.52 0.000468467
	+---------------- Step 95000 ----- CPU = 868.3451 (sec) ----------------
	+TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994
	+PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521
	+E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308
	+Volume = 11164.9080
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.957049 6.21884e-06
	- 2 104.52 0.000391837
	----------------- Step 100000 ----- CPU = 1507.6650 (sec) ----------------
	-TotEng = -3287.6838 KinEng = 642.8174 Temp = 297.8618
	-PotEng = -3930.5012 E_bond = 0.0314 E_angle = 0.7328
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9754
	-E_coul = 25356.4586 E_long = -30017.6994 Press = 98.4266
	-Volume = 10945.9705
	+ 2 0.956965 3.84316e-06
	+ 2 104.52 0.000419589
	+---------------- Step 100000 ----- CPU = 914.0204 (sec) ----------------
	+TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454
	+PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829
	+E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463
	+Volume = 10966.0304
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956983 6.50003e-06
	- 2 104.52 0.000460308
	----------------- Step 105000 ----- CPU = 1586.1512 (sec) ----------------
	-TotEng = -3265.7663 KinEng = 656.8284 Temp = 304.3540
	-PotEng = -3922.5947 E_bond = 0.1619 E_angle = 2.4248
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0974
	-E_coul = 25367.5101 E_long = -30012.7887 Press = -132.4058
	-Volume = 11048.5441
	+ 2 0.957028 7.13879e-06
	+ 2 104.52 0.000586686
	+---------------- Step 105000 ----- CPU = 959.5495 (sec) ----------------
	+TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091
	+PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860
	+E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877
	+Volume = 11013.3668
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957015 5.34272e-06
	- 2 104.52 0.000388389
	----------------- Step 110000 ----- CPU = 1662.2186 (sec) ----------------
	-TotEng = -3300.5217 KinEng = 634.0027 Temp = 293.7773
	-PotEng = -3934.5244 E_bond = 1.1968 E_angle = 2.2535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3522
	-E_coul = 25315.6083 E_long = -30014.9352 Press = 172.9116
	-Volume = 11144.5741
	+ 2 0.956939 1.04553e-05
	+ 2 104.52 0.000977278
	+---------------- Step 110000 ----- CPU = 1005.9892 (sec) ----------------
	+TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369
	+PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747
	+E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462
	+Volume = 10924.4868
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956972 7.40784e-06
	- 2 104.52 0.000621655
	----------------- Step 115000 ----- CPU = 1727.1022 (sec) ----------------
	-TotEng = -3377.3421 KinEng = 632.8593 Temp = 293.2475
	-PotEng = -4010.2014 E_bond = 0.1255 E_angle = 1.9448
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4285
	-E_coul = 25181.4077 E_long = -30013.1079 Press = 915.6223
	-Volume = 10850.1741
	+ 2 0.957031 6.35306e-06
	+ 2 104.52 0.000479819
	+---------------- Step 115000 ----- CPU = 1052.5881 (sec) ----------------
	+TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833
	+PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401
	+E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856
	+Volume = 10997.6645
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.95708 8.53639e-06
	- 2 104.52 0.000908162
	----------------- Step 120000 ----- CPU = 1798.1671 (sec) ----------------
	-TotEng = -3318.8403 KinEng = 645.3431 Temp = 299.0321
	-PotEng = -3964.1834 E_bond = 1.2281 E_angle = 1.0882
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0178
	-E_coul = 25270.1264 E_long = -30016.6440 Press = 575.9664
	-Volume = 10861.2764
	+ 2 0.957048 9.35823e-06
	+ 2 104.52 0.000786696
	+---------------- Step 120000 ----- CPU = 1098.3726 (sec) ----------------
	+TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781
	+PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641
	+E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393
	+Volume = 10792.0763
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.956997 7.85869e-06
	- 2 104.52 0.000428012
	----------------- Step 125000 ----- CPU = 1872.8462 (sec) ----------------
	-TotEng = -3369.1174 KinEng = 634.5236 Temp = 294.0187
	-PotEng = -4003.6410 E_bond = 0.3523 E_angle = 1.0441
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9079
	-E_coul = 25233.9892 E_long = -30011.9345 Press = 440.1733
	-Volume = 10747.6562
	+ 2 0.95703 7.14548e-06
	+ 2 104.52 0.00059386
	+---------------- Step 125000 ----- CPU = 1144.3526 (sec) ----------------
	+TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614
	+PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914
	+E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689
	+Volume = 11195.2292
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956962 1.47689e-05
	- 2 104.52 0.00107839
	----------------- Step 130000 ----- CPU = 1945.3363 (sec) ----------------
	-TotEng = -3270.2202 KinEng = 636.2568 Temp = 294.8218
	-PotEng = -3906.4770 E_bond = 0.1685 E_angle = 0.8491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9679
	-E_coul = 25367.5245 E_long = -30016.9871 Press = 373.3991
	-Volume = 10921.8057
	+ 2 0.956987 9.4431e-06
	+ 2 104.52 0.00107295
	+---------------- Step 130000 ----- CPU = 1190.7503 (sec) ----------------
	+TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262
	+PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563
	+E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654
	+Volume = 11004.7570
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956982 1.29356e-05
	- 2 104.52 0.000645994
	----------------- Step 135000 ----- CPU = 2014.7672 (sec) ----------------
	-TotEng = -3295.6630 KinEng = 637.2490 Temp = 295.2815
	-PotEng = -3932.9120 E_bond = 0.1253 E_angle = 2.0641
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9900
	-E_coul = 25362.4641 E_long = -30014.5555 Press = -277.0959
	-Volume = 10890.8155
	+ 2 0.95709 1.22165e-05
	+ 2 104.52 0.000883651
	+---------------- Step 135000 ----- CPU = 1236.6124 (sec) ----------------
	+TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549
	+PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759
	+E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044
	+Volume = 10907.1110
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.95702 5.67939e-06
	- 2 104.52 0.000421875
	----------------- Step 140000 ----- CPU = 2092.7817 (sec) ----------------
	-TotEng = -3242.2456 KinEng = 665.4806 Temp = 308.3632
	-PotEng = -3907.7263 E_bond = 0.0346 E_angle = 1.0790
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8019
	-E_coul = 25314.9154 E_long = -30016.5573 Press = 1467.1199
	-Volume = 10976.0762
	+ 2 0.956975 4.83107e-06
	+ 2 104.52 0.000488248
	+---------------- Step 140000 ----- CPU = 1282.2805 (sec) ----------------
	+TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416
	+PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012
	+E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023
	+Volume = 10890.7152
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.957005 5.41232e-06
	- 2 104.52 0.000656356
	----------------- Step 145000 ----- CPU = 2173.0394 (sec) ----------------
	-TotEng = -3308.6030 KinEng = 628.0534 Temp = 291.0206
	-PotEng = -3936.6564 E_bond = 0.0604 E_angle = 3.4892
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1069
	-E_coul = 25323.1733 E_long = -30017.4863 Press = 489.2142
	-Volume = 10767.7390
	+ 2 0.957001 5.22341e-06
	+ 2 104.52 0.000565075
	+---------------- Step 145000 ----- CPU = 1327.2427 (sec) ----------------
	+TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996
	+PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974
	+E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036
	+Volume = 10984.8547
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957019 6.337e-06
	- 2 104.52 0.000779717
	----------------- Step 150000 ----- CPU = 2234.3302 (sec) ----------------
	-TotEng = -3328.8040 KinEng = 641.5697 Temp = 297.2836
	-PotEng = -3970.3736 E_bond = 0.0949 E_angle = 2.3048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0890
	-E_coul = 25279.5789 E_long = -30017.4412 Press = 259.6486
	-Volume = 10896.9100
	+ 2 0.95702 9.01208e-06
	+ 2 104.52 0.000792029
	+---------------- Step 150000 ----- CPU = 1373.3829 (sec) ----------------
	+TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593
	+PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551
	+E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505
	+Volume = 11002.5408
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.956956 7.66661e-06
	- 2 104.52 0.000628036
	----------------- Step 155000 ----- CPU = 2295.8742 (sec) ----------------
	-TotEng = -3257.8907 KinEng = 667.7115 Temp = 309.3969
	-PotEng = -3925.6022 E_bond = 0.0495 E_angle = 1.8602
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0619
	-E_coul = 25361.2808 E_long = -30014.8544 Press = -64.2985
	-Volume = 10942.5976
	+ 2 0.956992 4.88837e-06
	+ 2 104.52 0.000498395
	+---------------- Step 155000 ----- CPU = 1420.3029 (sec) ----------------
	+TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030
	+PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374
	+E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065
	+Volume = 11022.1151
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.956978 5.02647e-06
	- 2 104.52 0.000420771
	----------------- Step 160000 ----- CPU = 2362.7725 (sec) ----------------
	-TotEng = -3299.9008 KinEng = 661.2584 Temp = 306.4068
	-PotEng = -3961.1592 E_bond = 0.2951 E_angle = 2.2763
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9766
	-E_coul = 25313.3798 E_long = -30016.0869 Press = -679.6140
	-Volume = 11133.1350
	+ 2 0.957014 4.36225e-06
	+ 2 104.52 0.000430434
	+---------------- Step 160000 ----- CPU = 1465.7328 (sec) ----------------
	+TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370
	+PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307
	+E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609
	+Volume = 10939.6940
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.95702 8.53339e-06
	- 2 104.52 0.00071382
	----------------- Step 165000 ----- CPU = 2440.2271 (sec) ----------------
	-TotEng = -3356.7435 KinEng = 635.0370 Temp = 294.2565
	-PotEng = -3991.7804 E_bond = 0.1010 E_angle = 1.6490
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4994
	-E_coul = 25241.6785 E_long = -30015.7084 Press = 413.5533
	-Volume = 10916.6760
	+ 2 0.957006 9.67824e-06
	+ 2 104.52 0.000706776
	+---------------- Step 165000 ----- CPU = 1510.3093 (sec) ----------------
	+TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700
	+PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234
	+E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565
	+Volume = 10747.7812
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.956983 8.47911e-06
	- 2 104.52 0.000687827
	----------------- Step 170000 ----- CPU = 2509.4467 (sec) ----------------
	-TotEng = -3303.0066 KinEng = 651.7339 Temp = 301.9934
	-PotEng = -3954.7405 E_bond = 0.2832 E_angle = 1.9595
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5596
	-E_coul = 25308.8340 E_long = -30019.3768 Press = 45.1602
	-Volume = 11010.1763
	+ 2 0.956965 4.77626e-06
	+ 2 104.52 0.000401707
	+---------------- Step 170000 ----- CPU = 1555.3861 (sec) ----------------
	+TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223
	+PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077
	+E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779
	+Volume = 10943.2420
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957041 8.0816e-06
	- 2 104.52 0.00073782
	----------------- Step 175000 ----- CPU = 2567.2734 (sec) ----------------
	-TotEng = -3328.1277 KinEng = 644.2535 Temp = 298.5272
	-PotEng = -3972.3812 E_bond = 0.8114 E_angle = 2.1331
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1247
	-E_coul = 25257.5092 E_long = -30016.9597 Press = 593.5895
	-Volume = 10867.1608
	+ 2 0.957002 6.06603e-06
	+ 2 104.52 0.000487489
	+---------------- Step 175000 ----- CPU = 1600.6773 (sec) ----------------
	+TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544
	+PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517
	+E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802
	+Volume = 11130.0495
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956971 6.01507e-06
	- 2 104.52 0.000481586
	----------------- Step 180000 ----- CPU = 2649.1861 (sec) ----------------
	-TotEng = -3266.9978 KinEng = 650.5932 Temp = 301.4649
	-PotEng = -3917.5910 E_bond = 0.6986 E_angle = 0.8360
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4166
	-E_coul = 25378.6515 E_long = -30015.1937 Press = 393.0343
	-Volume = 10551.2958
	+ 2 0.956991 5.44625e-06
	+ 2 104.52 0.000423557
	+---------------- Step 180000 ----- CPU = 1645.9018 (sec) ----------------
	+TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894
	+PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119
	+E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657
	+Volume = 10980.6252
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956927 5.55239e-06
	- 2 104.52 0.000501055
	----------------- Step 185000 ----- CPU = 2727.6579 (sec) ----------------
	-TotEng = -3295.3799 KinEng = 642.5523 Temp = 297.7389
	-PotEng = -3937.9321 E_bond = 0.1945 E_angle = 0.8638
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3910
	-E_coul = 25315.9476 E_long = -30018.3290 Press = 604.0445
	-Volume = 10862.6852
	+ 2 0.957017 9.48599e-06
	+ 2 104.52 0.000701994
	+---------------- Step 185000 ----- CPU = 1691.0521 (sec) ----------------
	+TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139
	+PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358
	+E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829
	+Volume = 10787.3922
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.957007 4.34816e-06
	- 2 104.52 0.000412193
	----------------- Step 190000 ----- CPU = 2798.1069 (sec) ----------------
	-TotEng = -3328.0436 KinEng = 627.7979 Temp = 290.9022
	-PotEng = -3955.8415 E_bond = 0.0127 E_angle = 0.8741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7361
	-E_coul = 25373.9612 E_long = -30014.4256 Press = -1429.6623
	-Volume = 10858.2114
	+ 2 0.956959 7.6424e-06
	+ 2 104.52 0.000681996
	+---------------- Step 190000 ----- CPU = 1736.8226 (sec) ----------------
	+TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944
	+PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881
	+E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916
	+Volume = 11292.6496
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957018 6.16031e-06
	- 2 104.52 0.000446439
	----------------- Step 195000 ----- CPU = 2873.7320 (sec) ----------------
	-TotEng = -3291.0901 KinEng = 676.1613 Temp = 313.3123
	-PotEng = -3967.2513 E_bond = 0.0646 E_angle = 0.3474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6364
	-E_coul = 25290.9563 E_long = -30016.2560 Press = 174.6383
	-Volume = 10832.5321
	+ 2 0.956987 8.1644e-06
	+ 2 104.52 0.000452502
	+---------------- Step 195000 ----- CPU = 1782.5105 (sec) ----------------
	+TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153
	+PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442
	+E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914
	+Volume = 10844.9906
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.956984 9.80354e-06
	- 2 104.52 0.000676548
	----------------- Step 200000 ----- CPU = 2956.6604 (sec) ----------------
	-TotEng = -3306.5756 KinEng = 665.1536 Temp = 308.2117
	-PotEng = -3971.7293 E_bond = 0.0116 E_angle = 0.6262
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6659
	-E_coul = 25291.9318 E_long = -30015.9648 Press = -143.2013
	-Volume = 11076.2383
	+ 2 0.957033 5.12299e-06
	+ 2 104.52 0.000421499
	+---------------- Step 200000 ----- CPU = 1828.0561 (sec) ----------------
	+TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141
	+PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582
	+E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805
	+Volume = 11038.7545
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.956998 4.87739e-06
	- 2 104.52 0.000453763
	----------------- Step 205000 ----- CPU = 3038.0253 (sec) ----------------
	-TotEng = -3286.9331 KinEng = 655.0435 Temp = 303.5269
	-PotEng = -3941.9765 E_bond = 0.0181 E_angle = 0.7340
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1092
	-E_coul = 25340.4826 E_long = -30011.3203 Press = 43.7754
	-Volume = 10750.0464
	+ 2 0.956978 4.55978e-06
	+ 2 104.52 0.000385713
	+---------------- Step 205000 ----- CPU = 1874.2735 (sec) ----------------
	+TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293
	+PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200
	+E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637
	+Volume = 11157.0520
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.956995 6.17744e-06
	- 2 104.52 0.000368971
	----------------- Step 210000 ----- CPU = 3109.6563 (sec) ----------------
	-TotEng = -3308.6248 KinEng = 605.2526 Temp = 280.4554
	-PotEng = -3913.8773 E_bond = 0.2568 E_angle = 0.7976
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.4060
	-E_coul = 25450.0475 E_long = -30016.3853 Press = -1755.9884
	-Volume = 11030.1159
	+ 2 0.956977 8.03622e-06
	+ 2 104.52 0.000924772
	+---------------- Step 210000 ----- CPU = 1920.3043 (sec) ----------------
	+TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232
	+PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740
	+E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765
	+Volume = 10847.7256
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956965 9.5115e-06
	- 2 104.52 0.000752626
	----------------- Step 215000 ----- CPU = 3172.8261 (sec) ----------------
	-TotEng = -3217.6058 KinEng = 680.6052 Temp = 315.3715
	-PotEng = -3898.2111 E_bond = 0.1573 E_angle = 1.1605
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3949
	-E_coul = 25371.6057 E_long = -30015.5295 Press = 317.7564
	-Volume = 11042.1637
	+ 2 0.956961 7.12639e-06
	+ 2 104.52 0.000831357
	+---------------- Step 215000 ----- CPU = 1966.0145 (sec) ----------------
	+TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859
	+PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783
	+E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255
	+Volume = 11073.6289
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956959 4.64464e-06
	- 2 104.52 0.000403395
	----------------- Step 220000 ----- CPU = 3233.9223 (sec) ----------------
	-TotEng = -3276.2119 KinEng = 634.8841 Temp = 294.1857
	-PotEng = -3911.0960 E_bond = 0.3911 E_angle = 1.1077
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.6338
	-E_coul = 25421.2680 E_long = -30016.4966 Press = -744.1995
	-Volume = 10807.5658
	+ 2 0.956965 6.03075e-06
	+ 2 104.52 0.000521382
	+---------------- Step 220000 ----- CPU = 2010.9260 (sec) ----------------
	+TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642
	+PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053
	+E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682
	+Volume = 10764.0966
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.957039 4.95019e-06
	- 2 104.52 0.000462171
	----------------- Step 225000 ----- CPU = 3305.9740 (sec) ----------------
	-TotEng = -3312.3561 KinEng = 630.7460 Temp = 292.2682
	-PotEng = -3943.1021 E_bond = 0.0554 E_angle = 1.2107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1155
	-E_coul = 25368.0828 E_long = -30015.5665 Press = -1003.4435
	-Volume = 11064.3044
	+ 2 0.957029 7.01426e-06
	+ 2 104.52 0.000511497
	+---------------- Step 225000 ----- CPU = 2055.4542 (sec) ----------------
	+TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036
	+PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165
	+E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011
	+Volume = 11048.8413
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.956965 5.57468e-06
	- 2 104.52 0.000470281
	----------------- Step 230000 ----- CPU = 3385.2309 (sec) ----------------
	-TotEng = -3299.8556 KinEng = 663.0156 Temp = 307.2210
	-PotEng = -3962.8712 E_bond = 0.0489 E_angle = 0.9690
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5858
	-E_coul = 25353.9259 E_long = -30017.4008 Press = -1089.7603
	-Volume = 11037.6013
	+ 2 0.957002 5.67262e-06
	+ 2 104.52 0.000425866
	+---------------- Step 230000 ----- CPU = 2101.2546 (sec) ----------------
	+TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147
	+PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971
	+E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112
	+Volume = 11021.7748
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.957072 4.35942e-06
	- 2 104.52 0.000363771
	----------------- Step 235000 ----- CPU = 3457.4256 (sec) ----------------
	-TotEng = -3276.3344 KinEng = 646.8033 Temp = 299.7087
	-PotEng = -3923.1378 E_bond = 0.5091 E_angle = 0.8708
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3578
	-E_coul = 25346.2405 E_long = -30013.1160 Press = -428.6228
	-Volume = 11205.2117
	+ 2 0.956992 8.51553e-06
	+ 2 104.52 0.000522681
	+---------------- Step 235000 ----- CPU = 2147.1847 (sec) ----------------
	+TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558
	+PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126
	+E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348
	+Volume = 10905.8659
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.957021 1.79745e-05
	- 2 104.52 0.00137981
	----------------- Step 240000 ----- CPU = 3533.4419 (sec) ----------------
	-TotEng = -3259.1012 KinEng = 629.0270 Temp = 291.4717
	-PotEng = -3888.1282 E_bond = 1.2064 E_angle = 1.3018
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8631
	-E_coul = 25398.9276 E_long = -30018.4271 Press = 702.9426
	-Volume = 10798.9411
	+ 2 0.956997 5.34547e-06
	+ 2 104.52 0.000507774
	+---------------- Step 240000 ----- CPU = 2191.9163 (sec) ----------------
	+TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996
	+PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362
	+E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050
	+Volume = 10834.3737
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.956993 4.84234e-06
	- 2 104.52 0.000408242
	----------------- Step 245000 ----- CPU = 3619.8397 (sec) ----------------
	-TotEng = -3272.8561 KinEng = 655.3895 Temp = 303.6873
	-PotEng = -3928.2456 E_bond = 0.1025 E_angle = 2.3063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4398
	-E_coul = 25331.0106 E_long = -30013.1047 Press = 458.8298
	-Volume = 10923.8697
	+ 2 0.957023 7.16271e-06
	+ 2 104.52 0.000613841
	+---------------- Step 245000 ----- CPU = 2238.1185 (sec) ----------------
	+TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288
	+PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242
	+E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300
	+Volume = 10954.1892
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.957036 7.43246e-06
	- 2 104.52 0.000699317
	----------------- Step 250000 ----- CPU = 3700.6283 (sec) ----------------
	-TotEng = -3345.6791 KinEng = 634.5097 Temp = 294.0123
	-PotEng = -3980.1888 E_bond = 3.0173 E_angle = 0.8906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682
	-E_coul = 25293.0290 E_long = -30015.7939 Press = -99.6022
	-Volume = 10884.7897
	-Loop time of 3700.63 on 8 procs for 250000 steps with 1085 atoms
	-
	-Pair time (%) = 2229.02 (60.2336)
	-Bond time (%) = 0.314791 (0.00850643)
	-Kspce time (%) = 1073.55 (29.0101)
	-Neigh time (%) = 85.6447 (2.31433)
	-Comm time (%) = 102.534 (2.77071)
	-Outpt time (%) = 0.00398862 (0.000107782)
	-Other time (%) = 209.556 (5.66271)
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+---------------- Step 250000 ----- CPU = 2284.6057 (sec) ----------------
	+TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899
	+Volume = 10951.7519
	+Loop time of 2284.61 on 6 procs for 250000 steps with 1085 atoms

	-FFT time (% of Kspce) = 53.7193 (5.00387)
	-FFT Gflps 3d (1d only) = 2.55206 13.214
	+Pair time (%) = 1704.81 (74.6216)
	+Bond time (%) = 0.277084 (0.0121283)
	+Kspce time (%) = 262.656 (11.4968)
	+Neigh time (%) = 65.8276 (2.88135)
	+Comm time (%) = 86.2444 (3.77502)
	+Outpt time (%) = 0.00291228 (0.000127474)
	+Other time (%) = 164.789 (7.21302)

	-Nlocal: 135.625 ave 146 max 127 min
	-Histogram: 1 0 1 2 1 1 0 1 0 1
	-Nghost: 4335.25 ave 4378 max 4295 min
	-Histogram: 2 0 1 0 1 1 0 2 0 1
	-Neighs: 52038.6 ave 60233 max 45497 min
	-Histogram: 2 0 1 2 0 0 0 1 1 1
	+Nlocal: 180.833 ave 190 max 172 min
	+Histogram: 1 0 1 1 0 0 1 1 0 1
	+Nghost: 5066.83 ave 5116 max 5044 min
	+Histogram: 2 0 3 0 0 0 0 0 0 1
	+Neighs: 68886.7 ave 71528 max 66314 min
	+Histogram: 2 0 0 1 0 0 1 0 1 1

	-Total # of neighbors = 416309
	-Ave neighs/atom = 383.695
	+Total # of neighbors = 413320
	+Ave neighs/atom = 380.94
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 19924
	-Dangerous builds = 2441
	+Neighbor list builds = 19934
	+Dangerous builds = 2476

	reset_timestep 0

	variable lambda equal ramp(0.0,1.0)

	-fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal 0.002

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	360 atoms in group owater
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.285891
	+ G vector (1/distance) = 0.28573
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.014453
	- estimated relative force accuracy = 4.35247e-05
	+ estimated absolute RMS force accuracy = 0.0145422
	+ estimated relative force accuracy = 4.37936e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/tip4p/long/soft lambda 1-2 3-4
	SHAKE stats (type/ave/delta) on step 0
	- 2 0.957036 7.43246e-06
	- 2 104.52 0.000699317
	-Memory usage per processor = 7.76436 Mbytes
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+Memory usage per processor = 7.2998 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3345.5968 KinEng = 634.5097 Temp = 294.0123
	-PotEng = -3980.1066 E_bond = 3.0173 E_angle = 0.8906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682
	-E_coul = 27032.2818 E_long = -31754.9645 Press = -99.4004
	-Volume = 10884.7897
	+TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302
	+Volume = 10951.7519
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.957035 1.06351e-05
	- 2 104.52 0.00110046
	----------------- Step 5000 ----- CPU = 70.0211 (sec) ----------------
	-TotEng = -3373.4275 KinEng = 655.2010 Temp = 303.5999
	-PotEng = -4028.6286 E_bond = 0.4478 E_angle = 3.3169
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0701
	-E_coul = 26946.6793 E_long = -31757.1427 Press = 607.1653
	-Volume = 10519.8141
	+ 2 0.957022 5.18487e-06
	+ 2 104.52 0.000397825
	+---------------- Step 5000 ----- CPU = 45.4275 (sec) ----------------
	+TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710
	+PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302
	+E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816
	+Volume = 11132.4310
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956959 6.41312e-06
	- 2 104.52 0.000391357
	----------------- Step 10000 ----- CPU = 150.2504 (sec) ----------------
	-TotEng = -3342.8342 KinEng = 630.1650 Temp = 291.9990
	-PotEng = -3972.9992 E_bond = 0.2626 E_angle = 1.4918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9109
	-E_coul = 27025.9028 E_long = -31756.5673 Press = -54.6542
	-Volume = 11089.6701
	+ 2 0.957017 4.53181e-06
	+ 2 104.52 0.000404742
	+---------------- Step 10000 ----- CPU = 90.8405 (sec) ----------------
	+TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190
	+PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192
	+E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338
	+Volume = 10973.0228
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957037 1.03248e-05
	- 2 104.52 0.000597708
	----------------- Step 15000 ----- CPU = 212.0405 (sec) ----------------
	-TotEng = -3313.6670 KinEng = 619.7544 Temp = 287.1751
	-PotEng = -3933.4214 E_bond = 0.0427 E_angle = 1.1115
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3008
	-E_coul = 27085.4484 E_long = -31756.3248 Press = -346.0555
	-Volume = 11097.9361
	+ 2 0.957008 6.0649e-06
	+ 2 104.52 0.000424725
	+---------------- Step 15000 ----- CPU = 136.8711 (sec) ----------------
	+TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938
	+PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443
	+E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604
	+Volume = 10892.4178
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.956964 1.11917e-05
	- 2 104.52 0.000982033
	----------------- Step 20000 ----- CPU = 283.2898 (sec) ----------------
	-TotEng = -3375.7199 KinEng = 639.5846 Temp = 296.3638
	-PotEng = -4015.3045 E_bond = 0.5330 E_angle = 0.6737
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7771
	-E_coul = 26943.7643 E_long = -31755.0526 Press = 653.7652
	-Volume = 10741.0465
	+ 2 0.956991 8.34477e-06
	+ 2 104.52 0.000670139
	+---------------- Step 20000 ----- CPU = 183.4176 (sec) ----------------
	+TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798
	+PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924
	+E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988
	+Volume = 10886.1187
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.957027 7.52904e-06
	- 2 104.52 0.00070436
	----------------- Step 25000 ----- CPU = 347.8037 (sec) ----------------
	-TotEng = -3335.8982 KinEng = 638.2406 Temp = 295.7410
	-PotEng = -3974.1387 E_bond = 0.1049 E_angle = 1.2994
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8334
	-E_coul = 27056.4116 E_long = -31755.7881 Press = -508.2948
	-Volume = 10935.7210
	+ 2 0.957021 4.23416e-06
	+ 2 104.52 0.000422409
	+---------------- Step 25000 ----- CPU = 228.9071 (sec) ----------------
	+TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245
	+PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771
	+E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837
	+Volume = 10767.7219
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956953 1.04379e-05
	- 2 104.52 0.00080146
	----------------- Step 30000 ----- CPU = 430.4018 (sec) ----------------
	-TotEng = -3257.5219 KinEng = 672.5896 Temp = 311.6573
	-PotEng = -3930.1115 E_bond = 0.2243 E_angle = 1.2136
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4041
	-E_coul = 27057.3338 E_long = -31755.2873 Press = 324.9498
	-Volume = 11066.3228
	+ 2 0.957031 6.53054e-06
	+ 2 104.52 0.000717541
	+---------------- Step 30000 ----- CPU = 277.2233 (sec) ----------------
	+TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108
	+PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939
	+E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679
	+Volume = 11132.1699
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.957016 5.20126e-06
	- 2 104.52 0.000479532
	----------------- Step 35000 ----- CPU = 506.4745 (sec) ----------------
	-TotEng = -3207.3771 KinEng = 682.1105 Temp = 316.0690
	-PotEng = -3889.4876 E_bond = 0.1290 E_angle = 2.0899
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0853
	-E_coul = 27181.3415 E_long = -31755.1333 Press = -725.8747
	-Volume = 10998.3317
	+ 2 0.956977 6.73399e-06
	+ 2 104.52 0.000555424
	+---------------- Step 35000 ----- CPU = 325.9490 (sec) ----------------
	+TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814
	+PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578
	+E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860
	+Volume = 10834.2100
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.956974 5.49337e-06
	- 2 104.52 0.000473278
	----------------- Step 40000 ----- CPU = 583.4542 (sec) ----------------
	-TotEng = -3289.1783 KinEng = 662.6674 Temp = 307.0596
	-PotEng = -3951.8456 E_bond = 0.6738 E_angle = 3.5457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3900
	-E_coul = 27061.6039 E_long = -31755.0591 Press = -74.1515
	-Volume = 10977.8622
	+ 2 0.957033 1.10618e-05
	+ 2 104.52 0.000971595
	+---------------- Step 40000 ----- CPU = 374.3418 (sec) ----------------
	+TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955
	+PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583
	+E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602
	+Volume = 11165.6815
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956998 9.60295e-06
	- 2 104.52 0.00132903
	----------------- Step 45000 ----- CPU = 654.6967 (sec) ----------------
	-TotEng = -3311.0184 KinEng = 663.6963 Temp = 307.5364
	-PotEng = -3974.7147 E_bond = 2.1927 E_angle = 1.4684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5145
	-E_coul = 27018.4692 E_long = -31756.3596 Press = 52.4469
	-Volume = 11076.7143
	+ 2 0.956991 7.27808e-06
	+ 2 104.52 0.000462359
	+---------------- Step 45000 ----- CPU = 422.3349 (sec) ----------------
	+TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264
	+PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690
	+E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387
	+Volume = 10682.9279
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957036 5.35383e-06
	- 2 104.52 0.000568066
	----------------- Step 50000 ----- CPU = 738.1299 (sec) ----------------
	-TotEng = -3364.0808 KinEng = 639.3230 Temp = 296.2426
	-PotEng = -4003.4038 E_bond = 0.0561 E_angle = 2.7202
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3542
	-E_coul = 27044.4007 E_long = -31758.9350 Press = -564.2494
	-Volume = 10807.8653
	+ 2 0.957027 4.95492e-06
	+ 2 104.52 0.000572622
	+---------------- Step 50000 ----- CPU = 469.9504 (sec) ----------------
	+TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255
	+PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839
	+E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284
	+Volume = 10920.1944
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956996 4.71829e-06
	- 2 104.52 0.00036844
	----------------- Step 55000 ----- CPU = 817.5561 (sec) ----------------
	-TotEng = -3338.3060 KinEng = 620.6648 Temp = 287.5970
	-PotEng = -3958.9709 E_bond = 0.7375 E_angle = 1.5729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5929
	-E_coul = 27041.9142 E_long = -31755.7883 Press = -10.0578
	-Volume = 10983.4255
	+ 2 0.957032 8.86739e-06
	+ 2 104.52 0.000979198
	+---------------- Step 55000 ----- CPU = 518.0873 (sec) ----------------
	+TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920
	+PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528
	+E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653
	+Volume = 10630.5483
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957001 6.83696e-06
	- 2 104.52 0.000640195
	----------------- Step 60000 ----- CPU = 907.5750 (sec) ----------------
	-TotEng = -3301.4770 KinEng = 671.2000 Temp = 311.0134
	-PotEng = -3972.6770 E_bond = 0.3103 E_angle = 0.5551
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1214
	-E_coul = 26937.1935 E_long = -31755.8573 Press = 1886.9914
	-Volume = 10955.2176
	+ 2 0.957001 4.40006e-06
	+ 2 104.52 0.000445069
	+---------------- Step 60000 ----- CPU = 567.2747 (sec) ----------------
	+TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996
	+PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626
	+E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037
	+Volume = 10836.7407
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957021 1.82913e-05
	- 2 104.52 0.00119104
	----------------- Step 65000 ----- CPU = 976.9010 (sec) ----------------
	-TotEng = -3285.0176 KinEng = 652.8720 Temp = 302.5208
	-PotEng = -3937.8897 E_bond = 0.5604 E_angle = 1.0215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2896
	-E_coul = 27103.8656 E_long = -31751.6268 Press = -41.3831
	-Volume = 10662.6410
	+ 2 0.956969 6.93331e-06
	+ 2 104.52 0.000584579
	+---------------- Step 65000 ----- CPU = 616.2061 (sec) ----------------
	+TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872
	+PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808
	+E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971
	+Volume = 10874.4089
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956992 4.35102e-06
	- 2 104.52 0.000460112
	----------------- Step 70000 ----- CPU = 1067.1000 (sec) ----------------
	-TotEng = -3269.9962 KinEng = 648.7933 Temp = 300.6308
	-PotEng = -3918.7895 E_bond = 0.3729 E_angle = 1.6479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5090
	-E_coul = 27121.9925 E_long = -31753.3118 Press = -870.0823
	-Volume = 11257.7335
	+ 2 0.956991 2.20985e-05
	+ 2 104.52 0.000944368
	+---------------- Step 70000 ----- CPU = 664.1603 (sec) ----------------
	+TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386
	+PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040
	+E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509
	+Volume = 10784.1991
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957019 8.22886e-06
	- 2 104.52 0.000554664
	----------------- Step 75000 ----- CPU = 1139.5424 (sec) ----------------
	-TotEng = -3273.9195 KinEng = 650.7403 Temp = 301.5330
	-PotEng = -3924.6598 E_bond = 0.2456 E_angle = 1.5451
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4593
	-E_coul = 27086.8695 E_long = -31752.7793 Press = 193.3401
	-Volume = 10838.9496
	+ 2 0.957006 1.81215e-05
	+ 2 104.52 0.00109075
	+---------------- Step 75000 ----- CPU = 711.7634 (sec) ----------------
	+TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788
	+PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429
	+E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891
	+Volume = 10914.6264
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.957012 6.55464e-06
	- 2 104.52 0.000521488
	----------------- Step 80000 ----- CPU = 1213.3203 (sec) ----------------
	-TotEng = -3309.5504 KinEng = 633.8361 Temp = 293.7001
	-PotEng = -3943.3866 E_bond = 0.6912 E_angle = 1.3969
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8230
	-E_coul = 27112.8074 E_long = -31755.1051 Press = -1070.6775
	-Volume = 11047.9153
	+ 2 0.956994 8.25194e-06
	+ 2 104.52 0.000479215
	+---------------- Step 80000 ----- CPU = 758.9546 (sec) ----------------
	+TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137
	+PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562
	+E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923
	+Volume = 10875.1683
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957027 6.39994e-06
	- 2 104.52 0.000541753
	----------------- Step 85000 ----- CPU = 1281.1483 (sec) ----------------
	-TotEng = -3321.7675 KinEng = 694.9106 Temp = 322.0002
	-PotEng = -4016.6781 E_bond = 0.0297 E_angle = 0.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5481
	-E_coul = 26920.7074 E_long = -31757.6042 Press = 1311.9034
	-Volume = 10719.8095
	+ 2 0.956989 7.45287e-06
	+ 2 104.52 0.000507058
	+---------------- Step 85000 ----- CPU = 806.5742 (sec) ----------------
	+TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198
	+PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112
	+E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185
	+Volume = 10933.7508
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.957011 5.11653e-06
	- 2 104.52 0.000480074
	----------------- Step 90000 ----- CPU = 1349.0750 (sec) ----------------
	-TotEng = -3270.3617 KinEng = 675.6234 Temp = 313.0630
	-PotEng = -3945.9851 E_bond = 0.5409 E_angle = 0.6956
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1338
	-E_coul = 27061.5606 E_long = -31752.9159 Press = 52.2547
	-Volume = 11099.2468
	+ 2 0.957052 5.98695e-06
	+ 2 104.52 0.000367235
	+---------------- Step 90000 ----- CPU = 854.8540 (sec) ----------------
	+TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049
	+PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960
	+E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084
	+Volume = 11191.2010
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956998 6.19258e-06
	- 2 104.52 0.000491002
	----------------- Step 95000 ----- CPU = 1421.4755 (sec) ----------------
	-TotEng = -3327.9192 KinEng = 624.1813 Temp = 289.2264
	-PotEng = -3952.1005 E_bond = 0.1482 E_angle = 0.4404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0960
	-E_coul = 27058.5809 E_long = -31754.3660 Press = 153.6659
	-Volume = 10821.2584
	+ 2 0.956995 5.63229e-06
	+ 2 104.52 0.00054231
	+---------------- Step 95000 ----- CPU = 903.3659 (sec) ----------------
	+TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793
	+PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500
	+E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640
	+Volume = 11036.8858
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.957036 7.20936e-06
	- 2 104.52 0.000603089
	----------------- Step 100000 ----- CPU = 1510.8927 (sec) ----------------
	-TotEng = -3345.0405 KinEng = 634.8043 Temp = 294.1488
	-PotEng = -3979.8448 E_bond = 0.1928 E_angle = 1.1775
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2169
	-E_coul = 27024.8951 E_long = -31752.3271 Press = -298.1814
	-Volume = 11012.9674
	+ 2 0.956979 7.37557e-06
	+ 2 104.52 0.000610369
	+---------------- Step 100000 ----- CPU = 952.1738 (sec) ----------------
	+TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926
	+PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777
	+E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049
	+Volume = 10882.5339
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.957046 6.27201e-06
	- 2 104.52 0.000475596
	----------------- Step 105000 ----- CPU = 1573.6052 (sec) ----------------
	-TotEng = -3222.1540 KinEng = 657.1505 Temp = 304.5033
	-PotEng = -3879.3045 E_bond = 0.2734 E_angle = 0.3950
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9349
	-E_coul = 27130.9544 E_long = -31755.8621 Press = 949.3860
	-Volume = 10760.8802
	+ 2 0.956949 1.14982e-05
	+ 2 104.52 0.00145312
	+---------------- Step 105000 ----- CPU = 1000.0601 (sec) ----------------
	+TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586
	+PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024
	+E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264
	+Volume = 10737.1084
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957037 7.67487e-06
	- 2 104.52 0.000712219
	----------------- Step 110000 ----- CPU = 1650.3399 (sec) ----------------
	-TotEng = -3248.1232 KinEng = 664.6307 Temp = 307.9694
	-PotEng = -3912.7539 E_bond = 0.1746 E_angle = 1.2020
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1030
	-E_coul = 27143.6714 E_long = -31754.9050 Press = -299.1119
	-Volume = 10749.2399
	+ 2 0.956957 9.17896e-06
	+ 2 104.52 0.000800969
	+---------------- Step 110000 ----- CPU = 1048.0627 (sec) ----------------
	+TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316
	+PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492
	+E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395
	+Volume = 10955.4191
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956999 7.99482e-06
	- 2 104.52 0.000541692
	----------------- Step 115000 ----- CPU = 1742.6645 (sec) ----------------
	-TotEng = -3317.7499 KinEng = 652.7459 Temp = 302.4623
	-PotEng = -3970.4958 E_bond = 0.0896 E_angle = 0.6252
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8921
	-E_coul = 27093.9936 E_long = -31756.0963 Press = -1274.4692
	-Volume = 10963.3920
	+ 2 0.957021 7.42143e-06
	+ 2 104.52 0.00055615
	+---------------- Step 115000 ----- CPU = 1097.1037 (sec) ----------------
	+TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979
	+PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717
	+E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682
	+Volume = 11048.4982
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.95698 4.94282e-06
	- 2 104.52 0.000367987
	----------------- Step 120000 ----- CPU = 1823.6097 (sec) ----------------
	-TotEng = -3290.8484 KinEng = 614.6950 Temp = 284.8307
	-PotEng = -3905.5434 E_bond = 0.0622 E_angle = 0.3499
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5604
	-E_coul = 27109.3412 E_long = -31755.8572 Press = -28.8018
	-Volume = 11217.1631
	+ 2 0.956999 7.96671e-06
	+ 2 104.52 0.000579283
	+---------------- Step 120000 ----- CPU = 1145.4803 (sec) ----------------
	+TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019
	+E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746
	+Volume = 10934.9299
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.956926 9.03909e-06
	- 2 104.52 0.000818826
	----------------- Step 125000 ----- CPU = 1887.1632 (sec) ----------------
	-TotEng = -3344.3205 KinEng = 633.7563 Temp = 293.6631
	-PotEng = -3978.0768 E_bond = 0.2753 E_angle = 0.5039
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5887
	-E_coul = 26975.2670 E_long = -31750.7116 Press = 1117.2886
	-Volume = 10802.2517
	+ 2 0.956952 6.01232e-06
	+ 2 104.52 0.000654633
	+---------------- Step 125000 ----- CPU = 1193.3289 (sec) ----------------
	+TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069
	+PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803
	+E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892
	+Volume = 10972.8750
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.957055 9.39943e-06
	- 2 104.52 0.00128167
	----------------- Step 130000 ----- CPU = 1971.4677 (sec) ----------------
	-TotEng = -3224.1055 KinEng = 680.8672 Temp = 315.4929
	-PotEng = -3904.9726 E_bond = 0.1316 E_angle = 0.4640
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4596
	-E_coul = 27097.8361 E_long = -31753.8639 Press = 645.9379
	-Volume = 10837.8102
	+ 2 0.957033 5.59519e-06
	+ 2 104.52 0.000531758
	+---------------- Step 130000 ----- CPU = 1239.5934 (sec) ----------------
	+TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823
	+PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354
	+E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705
	+Volume = 10862.9715
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956947 5.7033e-06
	- 2 104.52 0.000440605
	----------------- Step 135000 ----- CPU = 2045.4835 (sec) ----------------
	-TotEng = -3299.9416 KinEng = 651.5205 Temp = 301.8945
	-PotEng = -3951.4621 E_bond = 0.1543 E_angle = 0.7856
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9887
	-E_coul = 27010.1605 E_long = -31754.5513 Press = 713.9874
	-Volume = 11027.7801
	+ 2 0.957036 9.73056e-06
	+ 2 104.52 0.000871463
	+---------------- Step 135000 ----- CPU = 1285.8812 (sec) ----------------
	+TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485
	+PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185
	+E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513
	+Volume = 11143.2818
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.956957 8.96436e-06
	- 2 104.52 0.000819386
	----------------- Step 140000 ----- CPU = 2130.7787 (sec) ----------------
	-TotEng = -3296.4551 KinEng = 658.2221 Temp = 304.9998
	-PotEng = -3954.6772 E_bond = 0.2258 E_angle = 0.4525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0292
	-E_coul = 27011.3348 E_long = -31755.7196 Press = 1310.2198
	-Volume = 10714.0769
	+ 2 0.956975 4.22525e-06
	+ 2 104.52 0.000410356
	+---------------- Step 140000 ----- CPU = 1331.5812 (sec) ----------------
	+TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593
	+PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984
	+E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756
	+Volume = 10953.8988
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.957026 8.42463e-06
	- 2 104.52 0.000915283
	----------------- Step 145000 ----- CPU = 2202.5406 (sec) ----------------
	-TotEng = -3239.4001 KinEng = 659.2183 Temp = 305.4614
	-PotEng = -3898.6184 E_bond = 0.0464 E_angle = 0.6919
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6705
	-E_coul = 27084.9956 E_long = -31756.0228 Press = 669.3812
	-Volume = 11233.9461
	+ 2 0.957007 4.22112e-06
	+ 2 104.52 0.000396806
	+---------------- Step 145000 ----- CPU = 1377.4610 (sec) ----------------
	+TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855
	+PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165
	+E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281
	+Volume = 11180.1163
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.956912 5.76326e-06
	- 2 104.52 0.000394202
	----------------- Step 150000 ----- CPU = 2288.2399 (sec) ----------------
	-TotEng = -3235.7834 KinEng = 662.8851 Temp = 307.1605
	-PotEng = -3898.6685 E_bond = 0.1454 E_angle = 0.2200
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6138
	-E_coul = 27095.9143 E_long = -31750.5620 Press = 362.9073
	-Volume = 11106.2303
	+ 2 0.956991 6.00102e-06
	+ 2 104.52 0.00041542
	+---------------- Step 150000 ----- CPU = 1423.3662 (sec) ----------------
	+TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509
	+PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012
	+E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344
	+Volume = 10894.4303
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.957035 6.37815e-06
	- 2 104.52 0.000484661
	----------------- Step 155000 ----- CPU = 2361.0942 (sec) ----------------
	-TotEng = -3250.9429 KinEng = 659.4950 Temp = 305.5896
	-PotEng = -3910.4379 E_bond = 0.1896 E_angle = 0.8373
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8586
	-E_coul = 27119.6280 E_long = -31752.9514 Press = 281.1638
	-Volume = 10814.3993
	+ 2 0.956996 1.48218e-05
	+ 2 104.52 0.00162271
	+---------------- Step 155000 ----- CPU = 1472.2872 (sec) ----------------
	+TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378
	+PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052
	+E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832
	+Volume = 10950.8913
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.95697 1.1736e-05
	- 2 104.52 0.000897769
	----------------- Step 160000 ----- CPU = 2430.4817 (sec) ----------------
	-TotEng = -3256.9985 KinEng = 680.9644 Temp = 315.5379
	-PotEng = -3937.9629 E_bond = 0.1579 E_angle = 0.6208
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3606
	-E_coul = 27050.8054 E_long = -31755.9077 Press = 968.9642
	-Volume = 10809.4414
	+ 2 0.956989 7.69648e-06
	+ 2 104.52 0.000486252
	+---------------- Step 160000 ----- CPU = 1520.6896 (sec) ----------------
	+TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724
	+PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269
	+E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837
	+Volume = 11041.3554
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957036 6.69082e-06
	- 2 104.52 0.000602494
	----------------- Step 165000 ----- CPU = 2523.6110 (sec) ----------------
	-TotEng = -3372.9586 KinEng = 626.5421 Temp = 290.3203
	-PotEng = -3999.5007 E_bond = 0.2565 E_angle = 0.8353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1224
	-E_coul = 26936.2607 E_long = -31756.9755 Press = 1388.5102
	-Volume = 10675.9772
	+ 2 0.956971 7.32989e-06
	+ 2 104.52 0.000623346
	+---------------- Step 165000 ----- CPU = 1569.8133 (sec) ----------------
	+TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820
	+PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663
	+E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597
	+Volume = 11010.1541
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957027 6.84127e-06
	- 2 104.52 0.00045702
	----------------- Step 170000 ----- CPU = 2603.9429 (sec) ----------------
	-TotEng = -3297.3852 KinEng = 624.7697 Temp = 289.4990
	-PotEng = -3922.1549 E_bond = 0.6897 E_angle = 0.2545
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2586
	-E_coul = 27055.2423 E_long = -31750.6000 Press = 511.8138
	-Volume = 10969.4345
	+ 2 0.956987 1.08119e-05
	+ 2 104.52 0.00101441
	+---------------- Step 170000 ----- CPU = 1618.4205 (sec) ----------------
	+TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711
	+PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629
	+E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652
	+Volume = 10911.0550
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.956999 9.31045e-06
	- 2 104.52 0.000614795
	----------------- Step 175000 ----- CPU = 2681.5451 (sec) ----------------
	-TotEng = -3276.2853 KinEng = 670.2306 Temp = 310.5642
	-PotEng = -3946.5159 E_bond = 0.0502 E_angle = 0.4579
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5711
	-E_coul = 27097.6544 E_long = -31756.2495 Press = 37.4428
	-Volume = 10664.7118
	+ 2 0.95701 6.37324e-06
	+ 2 104.52 0.000424177
	+---------------- Step 175000 ----- CPU = 1666.6971 (sec) ----------------
	+TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167
	+PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532
	+E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193
	+Volume = 10842.1940
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956951 5.88317e-06
	- 2 104.52 0.000410065
	----------------- Step 180000 ----- CPU = 2758.6439 (sec) ----------------
	-TotEng = -3292.3889 KinEng = 646.3648 Temp = 299.5055
	-PotEng = -3938.7536 E_bond = 0.0404 E_angle = 0.5643
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6474
	-E_coul = 27113.8406 E_long = -31754.8463 Press = -956.4392
	-Volume = 10979.8544
	+ 2 0.956998 7.31707e-06
	+ 2 104.52 0.000507804
	+---------------- Step 180000 ----- CPU = 1714.7454 (sec) ----------------
	+TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169
	+PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397
	+E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689
	+Volume = 11090.4114
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.957015 6.97098e-06
	- 2 104.52 0.000490276
	----------------- Step 185000 ----- CPU = 2827.4302 (sec) ----------------
	-TotEng = -3281.3472 KinEng = 656.6730 Temp = 304.2820
	-PotEng = -3938.0202 E_bond = 0.1660 E_angle = 1.1341
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7282
	-E_coul = 27139.5129 E_long = -31754.5613 Press = -1349.0983
	-Volume = 11028.2488
	+ 2 0.957004 6.8476e-06
	+ 2 104.52 0.000545233
	+---------------- Step 185000 ----- CPU = 1763.7639 (sec) ----------------
	+TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572
	+PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709
	+E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738
	+Volume = 10824.9363
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.957004 1.27682e-05
	- 2 104.52 0.00111759
	----------------- Step 190000 ----- CPU = 2914.7204 (sec) ----------------
	-TotEng = -3281.5167 KinEng = 665.6638 Temp = 308.4481
	-PotEng = -3947.1805 E_bond = 0.8677 E_angle = 0.5931
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8913
	-E_coul = 27124.5120 E_long = -31757.0447 Press = -1428.6849
	-Volume = 11038.4047
	+ 2 0.957008 5.36452e-06
	+ 2 104.52 0.000403318
	+---------------- Step 190000 ----- CPU = 1812.8594 (sec) ----------------
	+TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394
	+PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304
	+E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265
	+Volume = 10926.3099
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957063 6.6879e-06
	- 2 104.52 0.00054468
	----------------- Step 195000 ----- CPU = 2984.0439 (sec) ----------------
	-TotEng = -3272.1505 KinEng = 634.1184 Temp = 293.8309
	-PotEng = -3906.2689 E_bond = 0.7423 E_angle = 0.4523
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4670
	-E_coul = 27110.9946 E_long = -31755.9252 Press = -38.6727
	-Volume = 11034.0839
	+ 2 0.95702 4.5176e-06
	+ 2 104.52 0.000374218
	+---------------- Step 195000 ----- CPU = 1861.7414 (sec) ----------------
	+TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646
	+PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806
	+E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798
	+Volume = 10877.3384
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957003 7.95576e-06
	- 2 104.52 0.00060582
	----------------- Step 200000 ----- CPU = 3051.0477 (sec) ----------------
	-TotEng = -3318.2753 KinEng = 650.6262 Temp = 301.4801
	-PotEng = -3968.9014 E_bond = 0.0599 E_angle = 1.1765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7339
	-E_coul = 27018.1133 E_long = -31755.9851 Press = 934.7004
	-Volume = 10607.3969
	+ 2 0.956979 4.63919e-06
	+ 2 104.52 0.000456019
	+---------------- Step 200000 ----- CPU = 1910.3103 (sec) ----------------
	+TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548
	+PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384
	+E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989
	+Volume = 10907.5369
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.957048 7.86634e-06
	- 2 104.52 0.000747955
	----------------- Step 205000 ----- CPU = 3130.6935 (sec) ----------------
	-TotEng = -3223.1472 KinEng = 659.4777 Temp = 305.5816
	-PotEng = -3882.6249 E_bond = 0.1804 E_angle = 0.8518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8040
	-E_coul = 27139.9603 E_long = -31754.4215 Press = 209.1044
	-Volume = 11070.3201
	+ 2 0.956997 4.74452e-06
	+ 2 104.52 0.000435271
	+---------------- Step 205000 ----- CPU = 1958.9186 (sec) ----------------
	+TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107
	+PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104
	+E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983
	+Volume = 10892.6503
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.957002 7.06501e-06
	- 2 104.52 0.000567752
	----------------- Step 210000 ----- CPU = 3203.3718 (sec) ----------------
	-TotEng = -3328.3582 KinEng = 600.0114 Temp = 278.0268
	-PotEng = -3928.3696 E_bond = 0.2261 E_angle = 1.0349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7034
	-E_coul = 27090.6511 E_long = -31754.9850 Press = -415.4182
	-Volume = 11095.1353
	+ 2 0.957028 9.2755e-06
	+ 2 104.52 0.000720092
	+---------------- Step 210000 ----- CPU = 2007.6586 (sec) ----------------
	+TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826
	+PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035
	+E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509
	+Volume = 11010.5221
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956914 1.07841e-05
	- 2 104.52 0.00112523
	----------------- Step 215000 ----- CPU = 3284.0741 (sec) ----------------
	-TotEng = -3231.9396 KinEng = 669.7623 Temp = 310.3472
	-PotEng = -3901.7020 E_bond = 0.3352 E_angle = 1.9901
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2527
	-E_coul = 27158.2538 E_long = -31757.5338 Press = -690.8166
	-Volume = 11052.4190
	+ 2 0.957046 5.03518e-06
	+ 2 104.52 0.000416955
	+---------------- Step 215000 ----- CPU = 2055.4203 (sec) ----------------
	+TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099
	+PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993
	+E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144
	+Volume = 11077.4546
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956969 1.08128e-05
	- 2 104.52 0.000991737
	----------------- Step 220000 ----- CPU = 3353.9756 (sec) ----------------
	-TotEng = -3309.1450 KinEng = 600.7728 Temp = 278.3796
	-PotEng = -3909.9178 E_bond = 0.4102 E_angle = 0.5776
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5430
	-E_coul = 27154.6280 E_long = -31755.0766 Press = -278.7119
	-Volume = 10730.6143
	+ 2 0.957005 9.18316e-06
	+ 2 104.52 0.000703892
	+---------------- Step 220000 ----- CPU = 2102.7277 (sec) ----------------
	+TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650
	+PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038
	+E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413
	+Volume = 10943.4521
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.957002 6.4187e-06
	- 2 104.52 0.000728572
	----------------- Step 225000 ----- CPU = 3434.0259 (sec) ----------------
	-TotEng = -3286.8830 KinEng = 655.0016 Temp = 303.5075
	-PotEng = -3941.8846 E_bond = 1.6047 E_angle = 0.4874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8825
	-E_coul = 27013.1402 E_long = -31755.9993 Press = 1462.0425
	-Volume = 10964.7348
	+ 2 0.957037 5.0528e-06
	+ 2 104.52 0.000437055
	+---------------- Step 225000 ----- CPU = 2150.1017 (sec) ----------------
	+TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086
	+PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170
	+E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525
	+Volume = 10992.1723
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957032 9.8083e-06
	- 2 104.52 0.000900054
	----------------- Step 230000 ----- CPU = 3503.4478 (sec) ----------------
	-TotEng = -3272.5167 KinEng = 658.3227 Temp = 305.0464
	-PotEng = -3930.8394 E_bond = 0.2027 E_angle = 0.9528
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7378
	-E_coul = 27154.4833 E_long = -31756.2160 Press = -1358.6137
	-Volume = 11153.9547
	+ 2 0.956981 6.52626e-06
	+ 2 104.52 0.000617088
	+---------------- Step 230000 ----- CPU = 2197.3254 (sec) ----------------
	+TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853
	+PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887
	+E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290
	+Volume = 10820.0249
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.95703 1.0663e-05
	- 2 104.52 0.000843597
	----------------- Step 235000 ----- CPU = 3590.0485 (sec) ----------------
	-TotEng = -3257.6790 KinEng = 664.6456 Temp = 307.9763
	-PotEng = -3922.3246 E_bond = 1.6006 E_angle = 2.4657
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5623
	-E_coul = 27114.7910 E_long = -31755.7442 Press = -453.6384
	-Volume = 10947.0387
	+ 2 0.956989 4.93138e-06
	+ 2 104.52 0.000424092
	+---------------- Step 235000 ----- CPU = 2245.1346 (sec) ----------------
	+TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591
	+PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588
	+E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057
	+Volume = 10949.6219
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956984 6.41239e-06
	- 2 104.52 0.000446604
	----------------- Step 240000 ----- CPU = 3670.0251 (sec) ----------------
	-TotEng = -3289.0391 KinEng = 645.4923 Temp = 299.1012
	-PotEng = -3934.5314 E_bond = 0.2137 E_angle = 1.5733
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1569
	-E_coul = 27048.9316 E_long = -31756.4069 Press = 1067.4345
	-Volume = 10805.9160
	+ 2 0.956926 1.05216e-05
	+ 2 104.52 0.000603143
	+---------------- Step 240000 ----- CPU = 2293.4435 (sec) ----------------
	+TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626
	+PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027
	+E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912
	+Volume = 10791.9755
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.957027 6.95741e-06
	- 2 104.52 0.000628862
	----------------- Step 245000 ----- CPU = 3748.4978 (sec) ----------------
	-TotEng = -3281.4937 KinEng = 650.7572 Temp = 301.5408
	-PotEng = -3932.2509 E_bond = 0.1863 E_angle = 2.8305
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.4175
	-E_coul = 27142.3644 E_long = -31755.0497 Press = -971.5541
	-Volume = 10804.0315
	+ 2 0.957031 7.35633e-06
	+ 2 104.52 0.000475889
	+---------------- Step 245000 ----- CPU = 2341.8614 (sec) ----------------
	+TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981
	+PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445
	+E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477
	+Volume = 10862.3053
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956992 6.64265e-06
	- 2 104.52 0.000497286
	----------------- Step 250000 ----- CPU = 3823.6777 (sec) ----------------
	-TotEng = -3251.8617 KinEng = 704.7978 Temp = 326.5816
	-PotEng = -3956.6595 E_bond = 0.0850 E_angle = 0.4374
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2403
	-E_coul = 27014.6587 E_long = -31755.0809 Press = 1672.1613
	-Volume = 10644.4361
	+ 2 0.95702 1.06199e-05
	+ 2 104.52 0.00076307
	+---------------- Step 250000 ----- CPU = 2390.4025 (sec) ----------------
	+TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036
	+PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129
	+E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628
	+Volume = 11198.9187
	SHAKE stats (type/ave/delta) on step 255000
	- 2 0.957009 7.37457e-06
	- 2 104.52 0.000562899
	----------------- Step 255000 ----- CPU = 3899.0509 (sec) ----------------
	-TotEng = -3253.4309 KinEng = 657.5137 Temp = 304.6716
	-PotEng = -3910.9446 E_bond = 0.5064 E_angle = 2.9708
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8105
	-E_coul = 27084.0486 E_long = -31756.2808 Press = 107.3078
	-Volume = 11082.8625
	+ 2 0.957043 5.36448e-06
	+ 2 104.52 0.000440738
	+---------------- Step 255000 ----- CPU = 2436.5335 (sec) ----------------
	+TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198
	+PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734
	+E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162
	+Volume = 11079.9573
	SHAKE stats (type/ave/delta) on step 260000
	- 2 0.956981 7.83399e-06
	- 2 104.52 0.000638555
	----------------- Step 260000 ----- CPU = 3969.6350 (sec) ----------------
	-TotEng = -3368.5809 KinEng = 633.9222 Temp = 293.7400
	-PotEng = -4002.5031 E_bond = 1.8621 E_angle = 0.4176
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0112
	-E_coul = 26950.8846 E_long = -31754.6786 Press = 1286.2100
	-Volume = 10650.8198
	+ 2 0.957015 8.82266e-06
	+ 2 104.52 0.000495981
	+---------------- Step 260000 ----- CPU = 2482.1895 (sec) ----------------
	+TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858
	+PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976
	+E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867
	+Volume = 10880.2420
	SHAKE stats (type/ave/delta) on step 265000
	- 2 0.957009 1.23323e-05
	- 2 104.52 0.00123759
	----------------- Step 265000 ----- CPU = 4049.8792 (sec) ----------------
	-TotEng = -3245.3247 KinEng = 652.8495 Temp = 302.5103
	-PotEng = -3898.1742 E_bond = 1.1429 E_angle = 0.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2880
	-E_coul = 27156.0623 E_long = -31754.3085 Press = -741.4143
	-Volume = 11044.8354
	+ 2 0.956968 4.74335e-06
	+ 2 104.52 0.000545374
	+---------------- Step 265000 ----- CPU = 2528.7308 (sec) ----------------
	+TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363
	+PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043
	+E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618
	+Volume = 10885.0947
	SHAKE stats (type/ave/delta) on step 270000
	- 2 0.956941 1.05175e-05
	- 2 104.52 0.000790426
	----------------- Step 270000 ----- CPU = 4125.4946 (sec) ----------------
	-TotEng = -3339.0090 KinEng = 651.7011 Temp = 301.9782
	-PotEng = -3990.7102 E_bond = 0.5503 E_angle = 1.0491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4959
	-E_coul = 27014.6171 E_long = -31756.4225 Press = 327.7677
	-Volume = 10676.5274
	+ 2 0.957003 2.44894e-05
	+ 2 104.52 0.00188634
	+---------------- Step 270000 ----- CPU = 2574.2190 (sec) ----------------
	+TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350
	+PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081
	+E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938
	+Volume = 11072.2340
	SHAKE stats (type/ave/delta) on step 275000
	- 2 0.956969 6.36107e-06
	- 2 104.52 0.000496851
	----------------- Step 275000 ----- CPU = 4191.1330 (sec) ----------------
	-TotEng = -3191.1691 KinEng = 682.8632 Temp = 316.4178
	-PotEng = -3874.0324 E_bond = 0.1274 E_angle = 1.3258
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3020
	-E_coul = 27159.4279 E_long = -31753.2155 Press = 81.5427
	-Volume = 11012.4366
	+ 2 0.957052 2.3755e-05
	+ 2 104.52 0.00160034
	+---------------- Step 275000 ----- CPU = 2620.2517 (sec) ----------------
	+TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035
	+PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089
	+E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213
	+Volume = 10776.0378
	SHAKE stats (type/ave/delta) on step 280000
	- 2 0.956941 7.29639e-06
	- 2 104.52 0.000618725
	----------------- Step 280000 ----- CPU = 4263.0361 (sec) ----------------
	-TotEng = -3286.5146 KinEng = 643.7120 Temp = 298.2763
	-PotEng = -3930.2265 E_bond = 0.1859 E_angle = 0.5131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4471
	-E_coul = 27083.0602 E_long = -31755.4329 Press = 212.4922
	-Volume = 10947.0556
	+ 2 0.95695 5.08589e-06
	+ 2 104.52 0.000415969
	+---------------- Step 280000 ----- CPU = 2668.3115 (sec) ----------------
	+TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167
	+PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806
	+E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253
	+Volume = 11017.9459
	SHAKE stats (type/ave/delta) on step 285000
	- 2 0.956992 1.32612e-05
	- 2 104.52 0.00128521
	----------------- Step 285000 ----- CPU = 4349.0094 (sec) ----------------
	-TotEng = -3267.9347 KinEng = 678.5590 Temp = 314.4233
	-PotEng = -3946.4938 E_bond = 0.9092 E_angle = 2.3498
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5681
	-E_coul = 27060.7370 E_long = -31755.0578 Press = -230.6505
	-Volume = 10864.6161
	+ 2 0.956993 8.21309e-06
	+ 2 104.52 0.000554261
	+---------------- Step 285000 ----- CPU = 2717.4506 (sec) ----------------
	+TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894
	+PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973
	+E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150
	+Volume = 11152.8461
	SHAKE stats (type/ave/delta) on step 290000
	- 2 0.957 7.34904e-06
	- 2 104.52 0.0006288
	----------------- Step 290000 ----- CPU = 4427.5966 (sec) ----------------
	-TotEng = -3327.1341 KinEng = 663.4495 Temp = 307.4221
	-PotEng = -3990.5836 E_bond = 0.9322 E_angle = 2.1934
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9000
	-E_coul = 27042.0037 E_long = -31755.6130 Press = -704.8737
	-Volume = 10890.1497
	+ 2 0.957073 4.84517e-06
	+ 2 104.52 0.000410716
	+---------------- Step 290000 ----- CPU = 2765.2123 (sec) ----------------
	+TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335
	+PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574
	+E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580
	+Volume = 11016.7445
	SHAKE stats (type/ave/delta) on step 295000
	- 2 0.956961 6.7013e-06
	- 2 104.52 0.000476552
	----------------- Step 295000 ----- CPU = 4502.9507 (sec) ----------------
	-TotEng = -3259.4176 KinEng = 673.1532 Temp = 311.9184
	-PotEng = -3932.5708 E_bond = 0.6785 E_angle = 1.5483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1186
	-E_coul = 27060.0803 E_long = -31751.9964 Press = 497.1994
	-Volume = 10976.3824
	+ 2 0.95705 1.46144e-05
	+ 2 104.52 0.000867214
	+---------------- Step 295000 ----- CPU = 2814.1168 (sec) ----------------
	+TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876
	+PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254
	+E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273
	+Volume = 11046.1634
	SHAKE stats (type/ave/delta) on step 300000
	- 2 0.957035 5.51843e-06
	- 2 104.52 0.000400482
	----------------- Step 300000 ----- CPU = 4581.9595 (sec) ----------------
	-TotEng = -3292.2869 KinEng = 638.5293 Temp = 295.8748
	-PotEng = -3930.8162 E_bond = 0.7303 E_angle = 2.0932
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7513
	-E_coul = 27072.7522 E_long = -31753.1434 Press = 152.8524
	-Volume = 10928.3909
	+ 2 0.956986 5.34253e-06
	+ 2 104.52 0.000519314
	+---------------- Step 300000 ----- CPU = 2862.3906 (sec) ----------------
	+TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272
	+PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468
	+E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429
	+Volume = 11021.9097
	SHAKE stats (type/ave/delta) on step 305000
	- 2 0.956963 7.68067e-06
	- 2 104.52 0.000527373
	----------------- Step 305000 ----- CPU = 4664.8135 (sec) ----------------
	-TotEng = -3265.2564 KinEng = 638.6136 Temp = 295.9138
	-PotEng = -3903.8700 E_bond = 0.4387 E_angle = 3.0254
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4278
	-E_coul = 27138.0179 E_long = -31750.7797 Press = -388.9045
	-Volume = 10872.1949
	+ 2 0.95697 5.68212e-06
	+ 2 104.52 0.000705387
	+---------------- Step 305000 ----- CPU = 2910.3556 (sec) ----------------
	+TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756
	+PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801
	+E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449
	+Volume = 10712.5280
	SHAKE stats (type/ave/delta) on step 310000
	- 2 0.957007 4.3603e-06
	- 2 104.52 0.000368987
	----------------- Step 310000 ----- CPU = 4738.2673 (sec) ----------------
	-TotEng = -3315.0306 KinEng = 627.5720 Temp = 290.7975
	-PotEng = -3942.6026 E_bond = 1.2414 E_angle = 1.4635
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4978
	-E_coul = 27082.4137 E_long = -31757.2190 Press = 41.5919
	-Volume = 10932.8463
	+ 2 0.956978 4.927e-06
	+ 2 104.52 0.000490676
	+---------------- Step 310000 ----- CPU = 2958.1915 (sec) ----------------
	+TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860
	+PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123
	+E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283
	+Volume = 11178.1311
	SHAKE stats (type/ave/delta) on step 315000
	- 2 0.957011 6.87948e-06
	- 2 104.52 0.000565791
	----------------- Step 315000 ----- CPU = 4816.3668 (sec) ----------------
	-TotEng = -3268.0024 KinEng = 663.7468 Temp = 307.5598
	-PotEng = -3931.7492 E_bond = 1.4139 E_angle = 1.6233
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5102
	-E_coul = 27126.1144 E_long = -31754.4111 Press = -962.6660
	-Volume = 10835.1411
	+ 2 0.956975 6.44445e-06
	+ 2 104.52 0.000435982
	+---------------- Step 315000 ----- CPU = 3005.6128 (sec) ----------------
	+TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331
	+PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871
	+E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694
	+Volume = 10784.6470
	SHAKE stats (type/ave/delta) on step 320000
	- 2 0.957034 8.86598e-06
	- 2 104.52 0.000540087
	----------------- Step 320000 ----- CPU = 4884.8286 (sec) ----------------
	-TotEng = -3272.7785 KinEng = 642.4857 Temp = 297.7081
	-PotEng = -3915.2642 E_bond = 1.0749 E_angle = 2.3072
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3632
	-E_coul = 27111.7672 E_long = -31752.7767 Press = -189.9988
	-Volume = 10841.6254
	+ 2 0.956966 6.75268e-06
	+ 2 104.52 0.000790104
	+---------------- Step 320000 ----- CPU = 3053.6165 (sec) ----------------
	+TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973
	+PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184
	+E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601
	+Volume = 10880.1876
	SHAKE stats (type/ave/delta) on step 325000
	- 2 0.957034 6.33131e-06
	- 2 104.52 0.000476344
	----------------- Step 325000 ----- CPU = 4949.4200 (sec) ----------------
	-TotEng = -3253.0187 KinEng = 685.1925 Temp = 317.4971
	-PotEng = -3938.2112 E_bond = 0.0323 E_angle = 0.8394
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2118
	-E_coul = 27066.8236 E_long = -31754.1183 Press = 250.2347
	-Volume = 10864.3579
	+ 2 0.957028 1.73251e-05
	+ 2 104.52 0.00151343
	+---------------- Step 325000 ----- CPU = 3101.1583 (sec) ----------------
	+TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702
	+PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613
	+E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481
	+Volume = 11023.1265
	SHAKE stats (type/ave/delta) on step 330000
	- 2 0.956991 1.30061e-05
	- 2 104.52 0.000883522
	----------------- Step 330000 ----- CPU = 5023.3940 (sec) ----------------
	-TotEng = -3299.9474 KinEng = 625.7634 Temp = 289.9595
	-PotEng = -3925.7108 E_bond = 0.1322 E_angle = 2.1484
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.9125
	-E_coul = 27120.3761 E_long = -31756.2800 Press = -840.2011
	-Volume = 11158.3077
	+ 2 0.956978 4.87571e-06
	+ 2 104.52 0.000452563
	+---------------- Step 330000 ----- CPU = 3149.3371 (sec) ----------------
	+TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480
	+PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867
	+E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243
	+Volume = 11053.4988
	SHAKE stats (type/ave/delta) on step 335000
	- 2 0.956989 5.40212e-06
	- 2 104.52 0.000528757
	----------------- Step 335000 ----- CPU = 5103.0480 (sec) ----------------
	-TotEng = -3233.9035 KinEng = 649.4241 Temp = 300.9231
	-PotEng = -3883.3276 E_bond = 0.1519 E_angle = 2.1837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9938
	-E_coul = 27158.2407 E_long = -31753.8976 Press = -347.6210
	-Volume = 11134.2615
	+ 2 0.957005 8.99351e-06
	+ 2 104.52 0.000633111
	+---------------- Step 335000 ----- CPU = 3197.9304 (sec) ----------------
	+TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822
	+PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730
	+E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319
	+Volume = 10634.5882
	SHAKE stats (type/ave/delta) on step 340000
	- 2 0.95704 7.889e-06
	- 2 104.52 0.000737009
	----------------- Step 340000 ----- CPU = 5184.7212 (sec) ----------------
	-TotEng = -3260.0596 KinEng = 640.4235 Temp = 296.7525
	-PotEng = -3900.4831 E_bond = 0.8906 E_angle = 0.9042
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.0949
	-E_coul = 27181.7504 E_long = -31755.1233 Press = -1890.1168
	-Volume = 11412.4797
	+ 2 0.957066 7.36676e-06
	+ 2 104.52 0.000820825
	+---------------- Step 340000 ----- CPU = 3246.7823 (sec) ----------------
	+TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374
	+PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587
	+E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219
	+Volume = 10943.5708
	SHAKE stats (type/ave/delta) on step 345000
	- 2 0.957001 5.77507e-06
	- 2 104.52 0.000612977
	----------------- Step 345000 ----- CPU = 5272.9536 (sec) ----------------
	-TotEng = -3221.5756 KinEng = 644.8079 Temp = 298.7841
	-PotEng = -3866.3835 E_bond = 0.8934 E_angle = 2.2053
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6717
	-E_coul = 27130.5491 E_long = -31755.7029 Press = 947.8585
	-Volume = 10936.3032
	+ 2 0.957086 5.70767e-06
	+ 2 104.52 0.000480085
	+---------------- Step 345000 ----- CPU = 3295.3216 (sec) ----------------
	+TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224
	+PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537
	+E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407
	+Volume = 10866.4505
	SHAKE stats (type/ave/delta) on step 350000
	- 2 0.957046 1.69115e-05
	- 2 104.52 0.0015373
	----------------- Step 350000 ----- CPU = 5361.3788 (sec) ----------------
	-TotEng = -3265.0765 KinEng = 621.7133 Temp = 288.0828
	-PotEng = -3886.7898 E_bond = 0.2209 E_angle = 1.7520
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9111
	-E_coul = 27167.1471 E_long = -31753.8209 Press = -699.9738
	-Volume = 11090.2713
	+ 2 0.957034 8.1037e-06
	+ 2 104.52 0.000678895
	+---------------- Step 350000 ----- CPU = 3343.6134 (sec) ----------------
	+TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172
	+PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094
	+E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815
	+Volume = 10784.4104
	SHAKE stats (type/ave/delta) on step 355000
	- 2 0.957019 1.31918e-05
	- 2 104.52 0.000894607
	----------------- Step 355000 ----- CPU = 5449.5834 (sec) ----------------
	-TotEng = -3344.8691 KinEng = 635.3526 Temp = 294.4028
	-PotEng = -3980.2217 E_bond = 0.3820 E_angle = 1.4445
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5289
	-E_coul = 26971.8138 E_long = -31757.3910 Press = 827.4641
	-Volume = 10847.8930
	+ 2 0.956992 8.32623e-06
	+ 2 104.52 0.000461083
	+---------------- Step 355000 ----- CPU = 3391.6770 (sec) ----------------
	+TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486
	+PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928
	+E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068
	+Volume = 10712.4453
	SHAKE stats (type/ave/delta) on step 360000
	- 2 0.956939 9.08239e-06
	- 2 104.52 0.000707613
	----------------- Step 360000 ----- CPU = 5531.1397 (sec) ----------------
	-TotEng = -3281.2924 KinEng = 652.7750 Temp = 302.4758
	-PotEng = -3934.0674 E_bond = 0.1885 E_angle = 2.5209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7404
	-E_coul = 27082.7950 E_long = -31757.3122 Press = 495.4396
	-Volume = 10586.9446
	+ 2 0.957014 6.15488e-06
	+ 2 104.52 0.000565192
	+---------------- Step 360000 ----- CPU = 3439.9309 (sec) ----------------
	+TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396
	+PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359
	+E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066
	+Volume = 10811.8121
	SHAKE stats (type/ave/delta) on step 365000
	- 2 0.957026 4.91604e-06
	- 2 104.52 0.000393085
	----------------- Step 365000 ----- CPU = 5613.2656 (sec) ----------------
	-TotEng = -3315.5025 KinEng = 608.6533 Temp = 282.0312
	-PotEng = -3924.1559 E_bond = 0.1287 E_angle = 1.3119
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8385
	-E_coul = 27100.3319 E_long = -31756.7669 Press = 144.4068
	-Volume = 10837.5768
	+ 2 0.956992 5.51843e-06
	+ 2 104.52 0.000478838
	+---------------- Step 365000 ----- CPU = 3488.5548 (sec) ----------------
	+TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012
	+PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250
	+E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830
	+Volume = 10899.2186
	SHAKE stats (type/ave/delta) on step 370000
	- 2 0.957048 4.38705e-06
	- 2 104.52 0.000412479
	----------------- Step 370000 ----- CPU = 5696.6756 (sec) ----------------
	-TotEng = -3239.8134 KinEng = 665.0482 Temp = 308.1628
	-PotEng = -3904.8616 E_bond = 0.1964 E_angle = 2.2608
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3439
	-E_coul = 27145.4873 E_long = -31754.1500 Press = 72.8942
	-Volume = 10898.2036
	+ 2 0.957001 9.6802e-06
	+ 2 104.52 0.000959553
	+---------------- Step 370000 ----- CPU = 3536.7582 (sec) ----------------
	+TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357
	+PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487
	+E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454
	+Volume = 10891.9770
	SHAKE stats (type/ave/delta) on step 375000
	- 2 0.956999 5.49959e-06
	- 2 104.52 0.00039719
	----------------- Step 375000 ----- CPU = 5762.6180 (sec) ----------------
	-TotEng = -3308.9660 KinEng = 640.9494 Temp = 296.9962
	-PotEng = -3949.9154 E_bond = 0.3292 E_angle = 2.0163
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0293
	-E_coul = 27061.1640 E_long = -31754.4542 Press = -226.8278
	-Volume = 10844.2446
	+ 2 0.957019 5.03595e-06
	+ 2 104.52 0.000408806
	+---------------- Step 375000 ----- CPU = 3584.9102 (sec) ----------------
	+TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619
	+PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027
	+E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956
	+Volume = 10872.8716
	SHAKE stats (type/ave/delta) on step 380000
	- 2 0.95701 5.59882e-06
	- 2 104.52 0.000376056
	----------------- Step 380000 ----- CPU = 5839.6684 (sec) ----------------
	-TotEng = -3310.4065 KinEng = 650.4894 Temp = 301.4167
	-PotEng = -3960.8959 E_bond = 0.4555 E_angle = 3.2900
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8671
	-E_coul = 27069.4615 E_long = -31753.9700 Press = -746.2601
	-Volume = 10977.2385
	+ 2 0.957014 6.59509e-06
	+ 2 104.52 0.000653493
	+---------------- Step 380000 ----- CPU = 3630.9576 (sec) ----------------
	+TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590
	+PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163
	+E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468
	+Volume = 10952.4952
	SHAKE stats (type/ave/delta) on step 385000
	- 2 0.956985 1.40328e-05
	- 2 104.52 0.0014466
	----------------- Step 385000 ----- CPU = 5901.5929 (sec) ----------------
	-TotEng = -3270.1202 KinEng = 628.4852 Temp = 291.2207
	-PotEng = -3898.6053 E_bond = 0.1003 E_angle = 1.6097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8191
	-E_coul = 27092.8749 E_long = -31756.0094 Press = 808.7149
	-Volume = 10884.6424
	+ 2 0.957046 8.61881e-06
	+ 2 104.52 0.000865287
	+---------------- Step 385000 ----- CPU = 3676.7051 (sec) ----------------
	+TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667
	+PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085
	+E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714
	+Volume = 10783.1475
	SHAKE stats (type/ave/delta) on step 390000
	- 2 0.957061 5.33183e-06
	- 2 104.52 0.000449785
	----------------- Step 390000 ----- CPU = 5979.3820 (sec) ----------------
	-TotEng = -3291.3178 KinEng = 630.9140 Temp = 292.3461
	-PotEng = -3922.2318 E_bond = 0.3651 E_angle = 3.5064
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3364
	-E_coul = 27118.2804 E_long = -31753.7200 Press = -744.6425
	-Volume = 10940.1509
	+ 2 0.956979 8.28436e-06
	+ 2 104.52 0.000851922
	+---------------- Step 390000 ----- CPU = 3721.5361 (sec) ----------------
	+TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625
	+PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380
	+E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843
	+Volume = 11233.7445
	SHAKE stats (type/ave/delta) on step 395000
	- 2 0.956933 6.94951e-06
	- 2 104.52 0.00062437
	----------------- Step 395000 ----- CPU = 6062.2893 (sec) ----------------
	-TotEng = -3239.3631 KinEng = 656.0951 Temp = 304.0142
	-PotEng = -3895.4582 E_bond = 0.9763 E_angle = 2.6058
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9154
	-E_coul = 27109.6672 E_long = -31752.6229 Press = 476.3878
	-Volume = 11094.2319
	+ 2 0.956969 5.49049e-06
	+ 2 104.52 0.000458352
	+---------------- Step 395000 ----- CPU = 3766.1464 (sec) ----------------
	+TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806
	+PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926
	+E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715
	+Volume = 10738.9832
	SHAKE stats (type/ave/delta) on step 400000
	- 2 0.956964 6.48954e-06
	- 2 104.52 0.000679646
	----------------- Step 400000 ----- CPU = 6138.9323 (sec) ----------------
	-TotEng = -3273.8645 KinEng = 662.4783 Temp = 306.9720
	-PotEng = -3936.3429 E_bond = 2.4472 E_angle = 2.6844
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2863
	-E_coul = 27078.9607 E_long = -31756.7214 Press = -496.6572
	-Volume = 11054.3882
	+ 2 0.956951 5.86779e-06
	+ 2 104.52 0.000541001
	+---------------- Step 400000 ----- CPU = 3811.8164 (sec) ----------------
	+TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211
	+PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905
	+E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884
	+Volume = 11052.8720
	SHAKE stats (type/ave/delta) on step 405000
	- 2 0.957013 9.64337e-06
	- 2 104.52 0.00088894
	----------------- Step 405000 ----- CPU = 6221.9846 (sec) ----------------
	-TotEng = -3295.5771 KinEng = 646.4911 Temp = 299.5641
	-PotEng = -3942.0682 E_bond = 0.0959 E_angle = 3.4096
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4504
	-E_coul = 27064.1636 E_long = -31753.1877 Press = -441.7510
	-Volume = 11206.3161
	+ 2 0.956975 4.63424e-06
	+ 2 104.52 0.000459991
	+---------------- Step 405000 ----- CPU = 3861.0787 (sec) ----------------
	+TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912
	+PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188
	+E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248
	+Volume = 10941.1107
	SHAKE stats (type/ave/delta) on step 410000
	- 2 0.957003 1.21235e-05
	- 2 104.52 0.00103386
	----------------- Step 410000 ----- CPU = 6285.8446 (sec) ----------------
	-TotEng = -3294.1964 KinEng = 644.4048 Temp = 298.5973
	-PotEng = -3938.6012 E_bond = 0.1395 E_angle = 3.9530
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9301
	-E_coul = 27112.6097 E_long = -31755.2336 Press = -536.2042
	-Volume = 10876.7630
	+ 2 0.957016 6.98333e-06
	+ 2 104.52 0.000692676
	+---------------- Step 410000 ----- CPU = 3909.3051 (sec) ----------------
	+TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706
	+PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430
	+E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840
	+Volume = 10781.3268
	SHAKE stats (type/ave/delta) on step 415000
	- 2 0.957025 2.13824e-05
	- 2 104.52 0.00122296
	----------------- Step 415000 ----- CPU = 6361.0803 (sec) ----------------
	-TotEng = -3287.0296 KinEng = 673.9773 Temp = 312.3003
	-PotEng = -3961.0069 E_bond = 2.2910 E_angle = 0.5738
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4687
	-E_coul = 27047.0802 E_long = -31752.4205 Press = -236.3499
	-Volume = 10912.6309
	+ 2 0.956951 4.05832e-06
	+ 2 104.52 0.000370053
	+---------------- Step 415000 ----- CPU = 3957.1819 (sec) ----------------
	+TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625
	+PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186
	+E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874
	+Volume = 10855.6127
	SHAKE stats (type/ave/delta) on step 420000
	- 2 0.957061 5.65152e-06
	- 2 104.52 0.000417754
	----------------- Step 420000 ----- CPU = 6442.8838 (sec) ----------------
	-TotEng = -3310.9551 KinEng = 638.5243 Temp = 295.8725
	-PotEng = -3949.4794 E_bond = 0.2913 E_angle = 3.5387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9894
	-E_coul = 27024.7000 E_long = -31754.9988 Press = 810.1937
	-Volume = 10899.4817
	+ 2 0.956953 8.05814e-06
	+ 2 104.52 0.000738544
	+---------------- Step 420000 ----- CPU = 4005.7787 (sec) ----------------
	+TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922
	+PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746
	+E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820
	+Volume = 10677.2101
	SHAKE stats (type/ave/delta) on step 425000
	- 2 0.957008 1.50661e-05
	- 2 104.52 0.00168786
	----------------- Step 425000 ----- CPU = 6504.9241 (sec) ----------------
	-TotEng = -3259.8078 KinEng = 657.0989 Temp = 304.4794
	-PotEng = -3916.9067 E_bond = 1.0409 E_angle = 1.5936
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9751
	-E_coul = 27096.5895 E_long = -31753.1058 Press = 8.5201
	-Volume = 11064.5286
	+ 2 0.956984 9.73831e-06
	+ 2 104.52 0.000870894
	+---------------- Step 425000 ----- CPU = 4054.6753 (sec) ----------------
	+TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292
	+PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510
	+E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518
	+Volume = 10931.1166
	SHAKE stats (type/ave/delta) on step 430000
	- 2 0.957045 1.0328e-05
	- 2 104.52 0.000819243
	----------------- Step 430000 ----- CPU = 6591.7044 (sec) ----------------
	-TotEng = -3374.2163 KinEng = 623.6124 Temp = 288.9628
	-PotEng = -3997.8288 E_bond = 0.8000 E_angle = 1.5563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.6500
	-E_coul = 26970.6736 E_long = -31757.5087 Press = 186.0473
	-Volume = 11012.2383
	+ 2 0.957043 8.44971e-06
	+ 2 104.52 0.000573258
	+---------------- Step 430000 ----- CPU = 4103.5681 (sec) ----------------
	+TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727
	+PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292
	+E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216
	+Volume = 10809.6204
	SHAKE stats (type/ave/delta) on step 435000
	- 2 0.95706 1.44997e-05
	- 2 104.52 0.00105059
	----------------- Step 435000 ----- CPU = 6667.4555 (sec) ----------------
	-TotEng = -3249.6145 KinEng = 661.9297 Temp = 306.7178
	-PotEng = -3911.5442 E_bond = 0.1966 E_angle = 3.2883
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8639
	-E_coul = 27068.5757 E_long = -31754.4687 Press = 729.0619
	-Volume = 11076.5627
	+ 2 0.957017 4.6223e-06
	+ 2 104.52 0.000495876
	+---------------- Step 435000 ----- CPU = 4152.3587 (sec) ----------------
	+TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926
	+PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822
	+E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445
	+Volume = 10998.1783
	SHAKE stats (type/ave/delta) on step 440000
	- 2 0.957049 7.72251e-06
	- 2 104.52 0.0005877
	----------------- Step 440000 ----- CPU = 6744.9573 (sec) ----------------
	-TotEng = -3316.8821 KinEng = 637.4715 Temp = 295.3847
	-PotEng = -3954.3537 E_bond = 0.5487 E_angle = 1.9022
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.0852
	-E_coul = 27136.2837 E_long = -31753.1736 Press = -1633.9263
	-Volume = 10859.9282
	+ 2 0.957011 6.29869e-06
	+ 2 104.52 0.000457296
	+---------------- Step 440000 ----- CPU = 4202.0330 (sec) ----------------
	+TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808
	+PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523
	+E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052
	+Volume = 10767.6215
	SHAKE stats (type/ave/delta) on step 445000
	- 2 0.956982 5.83494e-06
	- 2 104.52 0.000554757
	----------------- Step 445000 ----- CPU = 6821.3335 (sec) ----------------
	-TotEng = -3300.8642 KinEng = 641.6951 Temp = 297.3417
	-PotEng = -3942.5594 E_bond = 0.9115 E_angle = 1.7748
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7516
	-E_coul = 27063.6769 E_long = -31756.6741 Press = -9.1130
	-Volume = 10956.0576
	+ 2 0.957047 7.49404e-06
	+ 2 104.52 0.000623454
	+---------------- Step 445000 ----- CPU = 4250.8522 (sec) ----------------
	+TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353
	+PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630
	+E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984
	+Volume = 10882.2957
	SHAKE stats (type/ave/delta) on step 450000
	- 2 0.956999 8.58267e-06
	- 2 104.52 0.00055926
	----------------- Step 450000 ----- CPU = 6880.9441 (sec) ----------------
	-TotEng = -3365.4658 KinEng = 622.1934 Temp = 288.3052
	-PotEng = -3987.6592 E_bond = 0.0890 E_angle = 2.8150
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4202
	-E_coul = 27012.4099 E_long = -31751.3933 Press = -601.8770
	-Volume = 11033.6580
	+ 2 0.956994 1.2224e-05
	+ 2 104.52 0.00105909
	+---------------- Step 450000 ----- CPU = 4299.3836 (sec) ----------------
	+TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728
	+PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265
	+E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815
	+Volume = 11258.0807
	SHAKE stats (type/ave/delta) on step 455000
	- 2 0.956993 9.41419e-06
	- 2 104.52 0.000941463
	----------------- Step 455000 ----- CPU = 6940.7264 (sec) ----------------
	-TotEng = -3310.1548 KinEng = 620.5790 Temp = 287.5572
	-PotEng = -3930.7338 E_bond = 0.4508 E_angle = 0.8597
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3596
	-E_coul = 27080.5271 E_long = -31754.9310 Press = 484.0022
	-Volume = 10720.7273
	+ 2 0.956987 6.02372e-06
	+ 2 104.52 0.0005195
	+---------------- Step 455000 ----- CPU = 4347.3482 (sec) ----------------
	+TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157
	+PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109
	+E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812
	+Volume = 11020.0782
	SHAKE stats (type/ave/delta) on step 460000
	- 2 0.956944 1.02414e-05
	- 2 104.52 0.000960727
	----------------- Step 460000 ----- CPU = 6998.3968 (sec) ----------------
	-TotEng = -3280.7426 KinEng = 683.7074 Temp = 316.8089
	-PotEng = -3964.4500 E_bond = 0.3660 E_angle = 1.4106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2781
	-E_coul = 27028.3895 E_long = -31754.8942 Press = 208.6524
	-Volume = 10900.5548
	+ 2 0.956987 8.9005e-06
	+ 2 104.52 0.000669093
	+---------------- Step 460000 ----- CPU = 4394.0139 (sec) ----------------
	+TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222
	+PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258
	+E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611
	+Volume = 11142.5047
	SHAKE stats (type/ave/delta) on step 465000
	- 2 0.957021 4.92406e-06
	- 2 104.52 0.000425909
	----------------- Step 465000 ----- CPU = 7064.1013 (sec) ----------------
	-TotEng = -3290.2139 KinEng = 647.5458 Temp = 300.0528
	-PotEng = -3937.7597 E_bond = 0.2444 E_angle = 1.4438
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1262
	-E_coul = 27107.1800 E_long = -31757.7540 Press = -520.6114
	-Volume = 10853.6268
	+ 2 0.95698 9.78183e-06
	+ 2 104.52 0.000726445
	+---------------- Step 465000 ----- CPU = 4440.2475 (sec) ----------------
	+TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869
	+PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747
	+E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866
	+Volume = 11060.8749
	SHAKE stats (type/ave/delta) on step 470000
	- 2 0.957025 6.31015e-06
	- 2 104.52 0.000617619
	----------------- Step 470000 ----- CPU = 7141.8534 (sec) ----------------
	-TotEng = -3295.0274 KinEng = 658.1751 Temp = 304.9781
	-PotEng = -3953.2026 E_bond = 0.6146 E_angle = 0.5716
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1083
	-E_coul = 27062.1870 E_long = -31753.6841 Press = -739.2895
	-Volume = 11231.4084
	+ 2 0.956982 5.50053e-06
	+ 2 104.52 0.000458926
	+---------------- Step 470000 ----- CPU = 4487.1702 (sec) ----------------
	+TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239
	+PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331
	+E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133
	+Volume = 11156.7255
	SHAKE stats (type/ave/delta) on step 475000
	- 2 0.957041 5.04267e-06
	- 2 104.52 0.000424294
	----------------- Step 475000 ----- CPU = 7225.2131 (sec) ----------------
	-TotEng = -3333.4993 KinEng = 668.6974 Temp = 309.8537
	-PotEng = -4002.1967 E_bond = 0.6935 E_angle = 1.8488
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7205
	-E_coul = 27006.4287 E_long = -31756.8883 Press = -405.7717
	-Volume = 11037.8569
	+ 2 0.956975 6.09678e-06
	+ 2 104.52 0.00060886
	+---------------- Step 475000 ----- CPU = 4535.0100 (sec) ----------------
	+TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152
	+PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916
	+E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495
	+Volume = 10985.7074
	SHAKE stats (type/ave/delta) on step 480000
	- 2 0.956986 5.53525e-06
	- 2 104.52 0.000531343
	----------------- Step 480000 ----- CPU = 7293.4911 (sec) ----------------
	-TotEng = -3272.7204 KinEng = 645.7883 Temp = 299.2384
	-PotEng = -3918.5088 E_bond = 0.5483 E_angle = 1.9818
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9850
	-E_coul = 27116.1302 E_long = -31756.1540 Press = -171.3269
	-Volume = 10839.7334
	+ 2 0.95702 1.11489e-05
	+ 2 104.52 0.000501159
	+---------------- Step 480000 ----- CPU = 4583.4648 (sec) ----------------
	+TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228
	+PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003
	+E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467
	+Volume = 10834.8938
	SHAKE stats (type/ave/delta) on step 485000
	- 2 0.957036 4.97782e-06
	- 2 104.52 0.000449578
	----------------- Step 485000 ----- CPU = 7379.7374 (sec) ----------------
	-TotEng = -3293.5481 KinEng = 689.1313 Temp = 319.3222
	-PotEng = -3982.6794 E_bond = 0.1761 E_angle = 1.7193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1866
	-E_coul = 26976.1473 E_long = -31755.9087 Press = 926.5384
	-Volume = 10835.1328
	+ 2 0.95699 7.69195e-06
	+ 2 104.52 0.000668182
	+---------------- Step 485000 ----- CPU = 4631.8364 (sec) ----------------
	+TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479
	+PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946
	+E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004
	+Volume = 11290.7315
	SHAKE stats (type/ave/delta) on step 490000
	- 2 0.956957 4.63235e-06
	- 2 104.52 0.000438128
	----------------- Step 490000 ----- CPU = 7461.9131 (sec) ----------------
	-TotEng = -3275.1514 KinEng = 638.5917 Temp = 295.9037
	-PotEng = -3913.7432 E_bond = 0.6690 E_angle = 2.4038
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.5815
	-E_coul = 27117.8462 E_long = -31753.2437 Press = -139.4337
	-Volume = 10971.4327
	+ 2 0.957051 8.84509e-06
	+ 2 104.52 0.000808004
	+---------------- Step 490000 ----- CPU = 4679.4081 (sec) ----------------
	+TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282
	+PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658
	+E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071
	+Volume = 10791.8278
	SHAKE stats (type/ave/delta) on step 495000
	- 2 0.957038 9.7415e-06
	- 2 104.52 0.000707589
	----------------- Step 495000 ----- CPU = 7538.3696 (sec) ----------------
	-TotEng = -3353.5578 KinEng = 625.6442 Temp = 289.9042
	-PotEng = -3979.2020 E_bond = 0.6697 E_angle = 1.1850
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9741
	-E_coul = 27040.9265 E_long = -31752.9573 Press = -658.3439
	-Volume = 10787.7025
	+ 2 0.957044 4.56807e-06
	+ 2 104.52 0.000419893
	+---------------- Step 495000 ----- CPU = 4728.3216 (sec) ----------------
	+TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280
	+PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628
	+E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733
	+Volume = 11009.7599
	SHAKE stats (type/ave/delta) on step 500000
	- 2 0.95702 5.18723e-06
	- 2 104.52 0.000456801
	----------------- Step 500000 ----- CPU = 7626.9050 (sec) ----------------
	-TotEng = -3307.4656 KinEng = 639.2972 Temp = 296.2306
	-PotEng = -3946.7628 E_bond = 0.4277 E_angle = 3.4544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3099
	-E_coul = 27038.8196 E_long = -31755.7745 Press = 39.6237
	-Volume = 11227.1316
	+ 2 0.956991 8.63469e-06
	+ 2 104.52 0.000828753
	+---------------- Step 500000 ----- CPU = 4777.4330 (sec) ----------------
	+TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327
	+PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172
	+E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000
	+Volume = 11124.8555
	SHAKE stats (type/ave/delta) on step 505000
	- 2 0.956957 8.91875e-06
	- 2 104.52 0.0007497
	----------------- Step 505000 ----- CPU = 7709.9242 (sec) ----------------
	-TotEng = -3334.4652 KinEng = 645.0181 Temp = 298.8815
	-PotEng = -3979.4833 E_bond = 0.5315 E_angle = 2.4685
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6824
	-E_coul = 26993.5562 E_long = -31755.7218 Press = 381.2163
	-Volume = 10938.1267
	+ 2 0.957006 5.84627e-06
	+ 2 104.52 0.000458717
	+---------------- Step 505000 ----- CPU = 4825.7688 (sec) ----------------
	+TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445
	+PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410
	+E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642
	+Volume = 10782.4164
	SHAKE stats (type/ave/delta) on step 510000
	- 2 0.957072 5.67341e-06
	- 2 104.52 0.000585579
	----------------- Step 510000 ----- CPU = 7791.5964 (sec) ----------------
	-TotEng = -3325.8744 KinEng = 632.2411 Temp = 292.9610
	-PotEng = -3958.1155 E_bond = 0.2705 E_angle = 3.1041
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8227
	-E_coul = 27031.0814 E_long = -31757.3941 Press = 114.8650
	-Volume = 10964.9693
	+ 2 0.957048 4.48921e-06
	+ 2 104.52 0.000509265
	+---------------- Step 510000 ----- CPU = 4872.5574 (sec) ----------------
	+TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055
	+PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979
	+E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969
	+Volume = 11012.8592
	SHAKE stats (type/ave/delta) on step 515000
	- 2 0.957039 7.76414e-06
	- 2 104.52 0.000471167
	----------------- Step 515000 ----- CPU = 7864.3396 (sec) ----------------
	-TotEng = -3306.3357 KinEng = 655.5316 Temp = 303.7531
	-PotEng = -3961.8673 E_bond = 0.3533 E_angle = 1.1602
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1655
	-E_coul = 27047.5113 E_long = -31754.0575 Press = 235.0550
	-Volume = 10732.2492
	+ 2 0.956967 6.71726e-06
	+ 2 104.52 0.000541522
	+---------------- Step 515000 ----- CPU = 4917.5137 (sec) ----------------
	+TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120
	+PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751
	+E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840
	+Volume = 10869.6685
	SHAKE stats (type/ave/delta) on step 520000
	- 2 0.956991 7.98494e-06
	- 2 104.52 0.000565143
	----------------- Step 520000 ----- CPU = 7944.4935 (sec) ----------------
	-TotEng = -3310.1230 KinEng = 668.6311 Temp = 309.8230
	-PotEng = -3978.7541 E_bond = 0.0424 E_angle = 1.6983
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1287
	-E_coul = 27042.6371 E_long = -31755.2606 Press = -401.4078
	-Volume = 10980.6258
	+ 2 0.957013 6.56296e-06
	+ 2 104.52 0.000501103
	+---------------- Step 520000 ----- CPU = 4962.4741 (sec) ----------------
	+TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046
	+PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695
	+E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957
	+Volume = 10829.7459
	SHAKE stats (type/ave/delta) on step 525000
	- 2 0.957042 1.12453e-05
	- 2 104.52 0.000699653
	----------------- Step 525000 ----- CPU = 8030.1315 (sec) ----------------
	-TotEng = -3331.1701 KinEng = 664.4428 Temp = 307.8823
	-PotEng = -3995.6128 E_bond = 1.4870 E_angle = 1.0180
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4958
	-E_coul = 26962.5556 E_long = -31754.1693 Press = 517.2126
	-Volume = 10883.5285
	+ 2 0.957036 6.42912e-06
	+ 2 104.52 0.000452223
	+---------------- Step 525000 ----- CPU = 5007.5880 (sec) ----------------
	+TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056
	+PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606
	+E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458
	+Volume = 11046.6674
	SHAKE stats (type/ave/delta) on step 530000
	- 2 0.956986 5.48772e-06
	- 2 104.52 0.000402976
	----------------- Step 530000 ----- CPU = 8115.6563 (sec) ----------------
	-TotEng = -3255.8972 KinEng = 641.1953 Temp = 297.1101
	-PotEng = -3897.0925 E_bond = 0.6116 E_angle = 1.1235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7007
	-E_coul = 27122.5972 E_long = -31756.1255 Press = 270.1631
	-Volume = 11038.5522
	+ 2 0.957061 7.95756e-06
	+ 2 104.52 0.000532457
	+---------------- Step 530000 ----- CPU = 5055.0605 (sec) ----------------
	+TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318
	+PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664
	+E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803
	+Volume = 11139.3826
	SHAKE stats (type/ave/delta) on step 535000
	- 2 0.956973 7.55777e-06
	- 2 104.52 0.000660231
	----------------- Step 535000 ----- CPU = 8197.7097 (sec) ----------------
	-TotEng = -3309.2265 KinEng = 668.3789 Temp = 309.7062
	-PotEng = -3977.6054 E_bond = 0.4337 E_angle = 1.3280
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8015
	-E_coul = 27024.1815 E_long = -31757.3501 Press = 379.1722
	-Volume = 10739.1218
	+ 2 0.957022 7.61916e-06
	+ 2 104.52 0.000808932
	+---------------- Step 535000 ----- CPU = 5101.8269 (sec) ----------------
	+TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710
	+PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042
	+E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177
	+Volume = 10981.3564
	SHAKE stats (type/ave/delta) on step 540000
	- 2 0.957012 5.10198e-06
	- 2 104.52 0.000575553
	----------------- Step 540000 ----- CPU = 8279.6898 (sec) ----------------
	-TotEng = -3236.5308 KinEng = 636.6092 Temp = 294.9851
	-PotEng = -3873.1400 E_bond = 0.1946 E_angle = 2.1350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3909
	-E_coul = 27136.2189 E_long = -31755.0793 Press = 737.4508
	-Volume = 10876.1190
	+ 2 0.956966 1.35687e-05
	+ 2 104.52 0.00122103
	+---------------- Step 540000 ----- CPU = 5149.7076 (sec) ----------------
	+TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878
	+PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558
	+E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638
	+Volume = 11167.3623
	SHAKE stats (type/ave/delta) on step 545000
	- 2 0.956986 4.67418e-06
	- 2 104.52 0.000397588
	----------------- Step 545000 ----- CPU = 8359.8663 (sec) ----------------
	-TotEng = -3320.0224 KinEng = 644.5097 Temp = 298.6459
	-PotEng = -3964.5321 E_bond = 0.2260 E_angle = 1.1570
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5461
	-E_coul = 27032.4481 E_long = -31756.9093 Press = -134.6168
	-Volume = 11125.4037
	+ 2 0.956989 1.07362e-05
	+ 2 104.52 0.000809491
	+---------------- Step 545000 ----- CPU = 5197.7028 (sec) ----------------
	+TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500
	+PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301
	+E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684
	+Volume = 10972.5287
	SHAKE stats (type/ave/delta) on step 550000
	- 2 0.957016 4.67574e-06
	- 2 104.52 0.000391343
	----------------- Step 550000 ----- CPU = 8418.5253 (sec) ----------------
	-TotEng = -3343.9917 KinEng = 639.1571 Temp = 296.1657
	-PotEng = -3983.1489 E_bond = 0.3175 E_angle = 1.0660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7003
	-E_coul = 26984.4611 E_long = -31756.6937 Press = 853.2207
	-Volume = 10849.2448
	+ 2 0.957064 7.45279e-06
	+ 2 104.52 0.000537593
	+---------------- Step 550000 ----- CPU = 5245.9285 (sec) ----------------
	+TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429
	+PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004
	+E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078
	+Volume = 10884.6243
	SHAKE stats (type/ave/delta) on step 555000
	- 2 0.956964 1.19359e-05
	- 2 104.52 0.000765107
	----------------- Step 555000 ----- CPU = 8493.3223 (sec) ----------------
	-TotEng = -3246.6961 KinEng = 657.3003 Temp = 304.5727
	-PotEng = -3903.9964 E_bond = 0.3758 E_angle = 2.1866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0602
	-E_coul = 27161.0430 E_long = -31755.6620 Press = -967.9791
	-Volume = 11051.3346
	+ 2 0.95702 1.31433e-05
	+ 2 104.52 0.000835434
	+---------------- Step 555000 ----- CPU = 5293.9056 (sec) ----------------
	+TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763
	+PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245
	+E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604
	+Volume = 10999.6353
	SHAKE stats (type/ave/delta) on step 560000
	- 2 0.957007 5.73595e-06
	- 2 104.52 0.000599956
	----------------- Step 560000 ----- CPU = 8576.7158 (sec) ----------------
	-TotEng = -3290.4107 KinEng = 649.1867 Temp = 300.8131
	-PotEng = -3939.5975 E_bond = 0.0987 E_angle = 0.4526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7437
	-E_coul = 27080.1738 E_long = -31754.0663 Press = 13.1286
	-Volume = 10810.8419
	+ 2 0.956993 6.54949e-06
	+ 2 104.52 0.000745404
	+---------------- Step 560000 ----- CPU = 5342.4827 (sec) ----------------
	+TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078
	+PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693
	+E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268
	+Volume = 10904.5766
	SHAKE stats (type/ave/delta) on step 565000
	- 2 0.956988 5.19524e-06
	- 2 104.52 0.000513997
	----------------- Step 565000 ----- CPU = 8640.9497 (sec) ----------------
	-TotEng = -3299.3691 KinEng = 647.9609 Temp = 300.2451
	-PotEng = -3947.3300 E_bond = 0.6967 E_angle = 0.9854
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4829
	-E_coul = 27117.8074 E_long = -31756.3024 Press = -1151.3945
	-Volume = 11148.0766
	+ 2 0.956983 1.5896e-05
	+ 2 104.52 0.000975904
	+---------------- Step 565000 ----- CPU = 5391.5371 (sec) ----------------
	+TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789
	+PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568
	+E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914
	+Volume = 10934.2760
	SHAKE stats (type/ave/delta) on step 570000
	- 2 0.956997 7.2677e-06
	- 2 104.52 0.000402543
	----------------- Step 570000 ----- CPU = 8708.8194 (sec) ----------------
	-TotEng = -3359.9983 KinEng = 617.7216 Temp = 286.2332
	-PotEng = -3977.7200 E_bond = 0.6142 E_angle = 2.3204
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5361
	-E_coul = 27073.9701 E_long = -31757.1607 Press = -696.7537
	-Volume = 10692.6209
	+ 2 0.957002 5.52398e-06
	+ 2 104.52 0.000394741
	+---------------- Step 570000 ----- CPU = 5440.7108 (sec) ----------------
	+TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846
	+PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072
	+E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074
	+Volume = 11057.7729
	SHAKE stats (type/ave/delta) on step 575000
	- 2 0.956991 4.61885e-06
	- 2 104.52 0.000542383
	----------------- Step 575000 ----- CPU = 8773.5735 (sec) ----------------
	-TotEng = -3225.9325 KinEng = 674.6229 Temp = 312.5995
	-PotEng = -3900.5554 E_bond = 0.1336 E_angle = 0.8238
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4718
	-E_coul = 27078.9630 E_long = -31753.9477 Press = 749.2560
	-Volume = 11033.3683
	+ 2 0.956994 5.23565e-06
	+ 2 104.52 0.000403578
	+---------------- Step 575000 ----- CPU = 5488.2429 (sec) ----------------
	+TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688
	+PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341
	+E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457
	+Volume = 11173.3613
	SHAKE stats (type/ave/delta) on step 580000
	- 2 0.957035 1.25419e-05
	- 2 104.52 0.00146325
	----------------- Step 580000 ----- CPU = 8839.5845 (sec) ----------------
	-TotEng = -3226.1781 KinEng = 648.8126 Temp = 300.6398
	-PotEng = -3874.9907 E_bond = 0.9709 E_angle = 1.1713
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7753
	-E_coul = 27179.7289 E_long = -31750.6372 Press = -914.0648
	-Volume = 11186.0265
	+ 2 0.957011 5.03439e-06
	+ 2 104.52 0.000404145
	+---------------- Step 580000 ----- CPU = 5536.2059 (sec) ----------------
	+TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733
	+PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542
	+E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731
	+Volume = 10904.9162
	SHAKE stats (type/ave/delta) on step 585000
	- 2 0.957026 9.19568e-06
	- 2 104.52 0.000939688
	----------------- Step 585000 ----- CPU = 8904.6706 (sec) ----------------
	-TotEng = -3305.9105 KinEng = 649.4557 Temp = 300.9378
	-PotEng = -3955.3663 E_bond = 0.8293 E_angle = 0.6686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8275
	-E_coul = 27030.6667 E_long = -31755.3583 Press = -249.0625
	-Volume = 11249.0541
	+ 2 0.957022 5.13613e-06
	+ 2 104.52 0.000597267
	+---------------- Step 585000 ----- CPU = 5583.6933 (sec) ----------------
	+TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111
	+PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718
	+E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246
	+Volume = 10997.4550
	SHAKE stats (type/ave/delta) on step 590000
	- 2 0.957031 6.21877e-06
	- 2 104.52 0.000540494
	----------------- Step 590000 ----- CPU = 8972.5252 (sec) ----------------
	-TotEng = -3312.4411 KinEng = 624.5851 Temp = 289.4135
	-PotEng = -3937.0263 E_bond = 0.5653 E_angle = 2.5684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3617
	-E_coul = 27103.8064 E_long = -31756.3281 Press = -522.0725
	-Volume = 10901.9492
	+ 2 0.956999 5.12121e-06
	+ 2 104.52 0.000428482
	+---------------- Step 590000 ----- CPU = 5631.3436 (sec) ----------------
	+TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789
	+PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789
	+E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177
	+Volume = 10869.8402
	SHAKE stats (type/ave/delta) on step 595000
	- 2 0.956968 8.81129e-06
	- 2 104.52 0.000772954
	----------------- Step 595000 ----- CPU = 9045.1299 (sec) ----------------
	-TotEng = -3256.7392 KinEng = 641.4574 Temp = 297.2316
	-PotEng = -3898.1966 E_bond = 0.3393 E_angle = 1.3553
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8426
	-E_coul = 27102.5520 E_long = -31751.2857 Press = 631.1489
	-Volume = 11092.8350
	+ 2 0.95697 4.76793e-06
	+ 2 104.52 0.00042217
	+---------------- Step 595000 ----- CPU = 5679.3054 (sec) ----------------
	+TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015
	+PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758
	+E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966
	+Volume = 10919.4034
	SHAKE stats (type/ave/delta) on step 600000
	- 2 0.956961 5.7513e-06
	- 2 104.52 0.000418249
	----------------- Step 600000 ----- CPU = 9111.3006 (sec) ----------------
	-TotEng = -3316.1964 KinEng = 626.0758 Temp = 290.1042
	-PotEng = -3942.2722 E_bond = 0.8431 E_angle = 0.4571
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3333
	-E_coul = 27097.2686 E_long = -31755.1743 Press = -585.5653
	-Volume = 11027.9159
	+ 2 0.956974 4.81476e-06
	+ 2 104.52 0.000388134
	+---------------- Step 600000 ----- CPU = 5728.2315 (sec) ----------------
	+TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668
	+PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592
	+E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035
	+Volume = 10991.0692
	SHAKE stats (type/ave/delta) on step 605000
	- 2 0.956999 7.94374e-06
	- 2 104.52 0.00057956
	----------------- Step 605000 ----- CPU = 9176.0881 (sec) ----------------
	-TotEng = -3268.2729 KinEng = 663.1804 Temp = 307.2974
	-PotEng = -3931.4534 E_bond = 0.3238 E_angle = 1.1057
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2380
	-E_coul = 27069.7411 E_long = -31755.8619 Press = 352.4436
	-Volume = 11118.0779
	+ 2 0.957001 5.03021e-06
	+ 2 104.52 0.000602476
	+---------------- Step 605000 ----- CPU = 5775.6971 (sec) ----------------
	+TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647
	+PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288
	+E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014
	+Volume = 10953.9862
	SHAKE stats (type/ave/delta) on step 610000
	- 2 0.957016 1.8979e-05
	- 2 104.52 0.000732876
	----------------- Step 610000 ----- CPU = 9244.1504 (sec) ----------------
	-TotEng = -3245.7947 KinEng = 640.5613 Temp = 296.8163
	-PotEng = -3886.3560 E_bond = 0.1465 E_angle = 1.5691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0257
	-E_coul = 27111.5660 E_long = -31753.6633 Press = 1045.5855
	-Volume = 10681.4762
	+ 2 0.957087 5.35441e-06
	+ 2 104.52 0.000446057
	+---------------- Step 610000 ----- CPU = 5824.3250 (sec) ----------------
	+TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746
	+PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674
	+E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595
	+Volume = 11147.1644
	SHAKE stats (type/ave/delta) on step 615000
	- 2 0.957041 1.23944e-05
	- 2 104.52 0.00102002
	----------------- Step 615000 ----- CPU = 9319.6276 (sec) ----------------
	-TotEng = -3229.8785 KinEng = 667.8449 Temp = 309.4587
	-PotEng = -3897.7234 E_bond = 0.1831 E_angle = 0.9930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.8629
	-E_coul = 27172.1557 E_long = -31752.9181 Press = -768.5414
	-Volume = 11016.5712
	+ 2 0.957015 8.5301e-06
	+ 2 104.52 0.000944159
	+---------------- Step 615000 ----- CPU = 5872.3401 (sec) ----------------
	+TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681
	+PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674
	+E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048
	+Volume = 10829.0191
	SHAKE stats (type/ave/delta) on step 620000
	- 2 0.956985 5.69708e-06
	- 2 104.52 0.000404843
	----------------- Step 620000 ----- CPU = 9410.0623 (sec) ----------------
	-TotEng = -3253.8057 KinEng = 677.7209 Temp = 314.0350
	-PotEng = -3931.5266 E_bond = 0.2976 E_angle = 1.0816
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9961
	-E_coul = 27089.4982 E_long = -31752.4001 Press = -82.9043
	-Volume = 10977.3762
	+ 2 0.957011 5.68359e-06
	+ 2 104.52 0.000387917
	+---------------- Step 620000 ----- CPU = 5921.4169 (sec) ----------------
	+TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042
	+PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170
	+E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353
	+Volume = 10941.0239
	SHAKE stats (type/ave/delta) on step 625000
	- 2 0.956998 5.08025e-06
	- 2 104.52 0.000444709
	----------------- Step 625000 ----- CPU = 9482.9020 (sec) ----------------
	-TotEng = -3342.9053 KinEng = 647.6381 Temp = 300.0955
	-PotEng = -3990.5434 E_bond = 0.4834 E_angle = 0.7355
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7068
	-E_coul = 27002.7628 E_long = -31756.2319 Press = -43.0648
	-Volume = 10859.6148
	+ 2 0.957084 1.01098e-05
	+ 2 104.52 0.000837614
	+---------------- Step 625000 ----- CPU = 5969.3659 (sec) ----------------
	+TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030
	+PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097
	+E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772
	+Volume = 10921.7687
	SHAKE stats (type/ave/delta) on step 630000
	- 2 0.957007 5.25865e-06
	- 2 104.52 0.000551222
	----------------- Step 630000 ----- CPU = 9562.0170 (sec) ----------------
	-TotEng = -3306.3691 KinEng = 634.4478 Temp = 293.9836
	-PotEng = -3940.8169 E_bond = 0.0935 E_angle = 0.5404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8866
	-E_coul = 27066.8328 E_long = -31755.1701 Press = -40.0127
	-Volume = 11038.1904
	+ 2 0.95697 7.08786e-06
	+ 2 104.52 0.000550137
	+---------------- Step 630000 ----- CPU = 6015.8111 (sec) ----------------
	+TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977
	+PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708
	+E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267
	+Volume = 11119.5943
	SHAKE stats (type/ave/delta) on step 635000
	- 2 0.956974 4.25584e-06
	- 2 104.52 0.000364798
	----------------- Step 635000 ----- CPU = 9629.8481 (sec) ----------------
	-TotEng = -3335.9941 KinEng = 623.6154 Temp = 288.9641
	-PotEng = -3959.6095 E_bond = 0.0996 E_angle = 0.6962
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7114
	-E_coul = 27022.4728 E_long = -31755.5894 Press = 209.1304
	-Volume = 11160.9574
	+ 2 0.95704 4.81999e-06
	+ 2 104.52 0.00037957
	+---------------- Step 635000 ----- CPU = 6061.3106 (sec) ----------------
	+TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458
	+PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411
	+E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774
	+Volume = 11123.9713
	SHAKE stats (type/ave/delta) on step 640000
	- 2 0.957075 8.29593e-06
	- 2 104.52 0.000569557
	----------------- Step 640000 ----- CPU = 9709.6445 (sec) ----------------
	-TotEng = -3221.0123 KinEng = 703.3857 Temp = 325.9272
	-PotEng = -3924.3979 E_bond = 0.2822 E_angle = 1.1815
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8438
	-E_coul = 27096.5764 E_long = -31754.2819 Press = 125.9967
	-Volume = 10782.4200
	+ 2 0.95697 4.69383e-06
	+ 2 104.52 0.000447864
	+---------------- Step 640000 ----- CPU = 6106.8287 (sec) ----------------
	+TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334
	+PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875
	+E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617
	+Volume = 10990.2942
	SHAKE stats (type/ave/delta) on step 645000
	- 2 0.956965 5.49426e-06
	- 2 104.52 0.000399089
	----------------- Step 645000 ----- CPU = 9775.7229 (sec) ----------------
	-TotEng = -3245.5032 KinEng = 691.3206 Temp = 320.3367
	-PotEng = -3936.8238 E_bond = 0.4740 E_angle = 0.3232
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6307
	-E_coul = 27091.0522 E_long = -31755.3039 Press = -49.3313
	-Volume = 10862.8193
	+ 2 0.956976 6.49576e-06
	+ 2 104.52 0.000630388
	+---------------- Step 645000 ----- CPU = 6152.8990 (sec) ----------------
	+TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601
	+PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185
	+E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490
	+Volume = 10841.1593
	SHAKE stats (type/ave/delta) on step 650000
	- 2 0.956981 5.13144e-06
	- 2 104.52 0.000372374
	----------------- Step 650000 ----- CPU = 9844.4722 (sec) ----------------
	-TotEng = -3294.2861 KinEng = 636.8828 Temp = 295.1119
	-PotEng = -3931.1689 E_bond = 0.0941 E_angle = 0.7744
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1904
	-E_coul = 27110.1905 E_long = -31755.4183 Press = -329.0923
	-Volume = 10933.2673
	+ 2 0.957029 4.8344e-06
	+ 2 104.52 0.000430669
	+---------------- Step 650000 ----- CPU = 6199.9058 (sec) ----------------
	+TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298
	+PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112
	+E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845
	+Volume = 11204.4302
	SHAKE stats (type/ave/delta) on step 655000
	- 2 0.957072 5.4284e-06
	- 2 104.52 0.000416577
	----------------- Step 655000 ----- CPU = 9919.5873 (sec) ----------------
	-TotEng = -3239.7467 KinEng = 674.5992 Temp = 312.5885
	-PotEng = -3914.3459 E_bond = 0.1452 E_angle = 0.9646
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9679
	-E_coul = 27113.7985 E_long = -31753.2222 Press = -52.5420
	-Volume = 11087.8391
	+ 2 0.957023 7.01449e-06
	+ 2 104.52 0.000692141
	+---------------- Step 655000 ----- CPU = 6247.1800 (sec) ----------------
	+TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441
	+PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937
	+E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370
	+Volume = 11049.7726
	SHAKE stats (type/ave/delta) on step 660000
	- 2 0.956985 7.02328e-06
	- 2 104.52 0.000442269
	----------------- Step 660000 ----- CPU = 9982.9802 (sec) ----------------
	-TotEng = -3297.6403 KinEng = 680.8908 Temp = 315.5038
	-PotEng = -3978.5310 E_bond = 0.1228 E_angle = 0.8196
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6423
	-E_coul = 27045.7253 E_long = -31751.8409 Press = -386.4976
	-Volume = 10832.6391
	+ 2 0.957018 7.42666e-06
	+ 2 104.52 0.0006365
	+---------------- Step 660000 ----- CPU = 6294.4313 (sec) ----------------
	+TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769
	+PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327
	+E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459
	+Volume = 11184.5705
	SHAKE stats (type/ave/delta) on step 665000
	- 2 0.956981 6.96216e-06
	- 2 104.52 0.00042887
	----------------- Step 665000 ----- CPU = 10045.5054 (sec) ----------------
	-TotEng = -3238.9805 KinEng = 656.7872 Temp = 304.3350
	-PotEng = -3895.7678 E_bond = 0.5513 E_angle = 0.8944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2359
	-E_coul = 27166.8101 E_long = -31755.2594 Press = -699.3609
	-Volume = 11216.0590
	+ 2 0.957074 6.76684e-06
	+ 2 104.52 0.000684115
	+---------------- Step 665000 ----- CPU = 6342.0667 (sec) ----------------
	+TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070
	+PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797
	+E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396
	+Volume = 10930.8499
	SHAKE stats (type/ave/delta) on step 670000
	- 2 0.957005 8.34615e-06
	- 2 104.52 0.000846828
	----------------- Step 670000 ----- CPU = 10133.8250 (sec) ----------------
	-TotEng = -3259.6323 KinEng = 673.8181 Temp = 312.2265
	-PotEng = -3933.4504 E_bond = 0.0962 E_angle = 0.5876
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5857
	-E_coul = 27110.2225 E_long = -31754.9423 Press = -526.2653
	-Volume = 10996.5233
	+ 2 0.957016 1.64372e-05
	+ 2 104.52 0.00123774
	+---------------- Step 670000 ----- CPU = 6390.4507 (sec) ----------------
	+TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974
	+PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152
	+E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427
	+Volume = 11105.5920
	SHAKE stats (type/ave/delta) on step 675000
	- 2 0.957001 1.51846e-05
	- 2 104.52 0.00155654
	----------------- Step 675000 ----- CPU = 10223.6005 (sec) ----------------
	-TotEng = -3336.5152 KinEng = 636.3256 Temp = 294.8536
	-PotEng = -3972.8407 E_bond = 0.1556 E_angle = 0.6992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2616
	-E_coul = 27036.1677 E_long = -31755.1248 Press = -187.9481
	-Volume = 10890.5244
	+ 2 0.957017 6.58807e-06
	+ 2 104.52 0.000599524
	+---------------- Step 675000 ----- CPU = 6439.0621 (sec) ----------------
	+TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662
	+PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286
	+E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091
	+Volume = 10976.3610
	SHAKE stats (type/ave/delta) on step 680000
	- 2 0.957025 6.51205e-06
	- 2 104.52 0.000711936
	----------------- Step 680000 ----- CPU = 10299.7114 (sec) ----------------
	-TotEng = -3287.6179 KinEng = 665.2010 Temp = 308.2336
	-PotEng = -3952.8189 E_bond = 0.1788 E_angle = 0.3061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3126
	-E_coul = 27060.0935 E_long = -31755.7099 Press = -102.3497
	-Volume = 11039.8356
	+ 2 0.95701 7.03337e-06
	+ 2 104.52 0.000466886
	+---------------- Step 680000 ----- CPU = 6488.0748 (sec) ----------------
	+TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499
	+PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260
	+E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122
	+Volume = 11271.9340
	SHAKE stats (type/ave/delta) on step 685000
	- 2 0.956948 1.10585e-05
	- 2 104.52 0.00140274
	----------------- Step 685000 ----- CPU = 10367.3081 (sec) ----------------
	-TotEng = -3267.1875 KinEng = 656.9175 Temp = 304.3953
	-PotEng = -3924.1050 E_bond = 0.2764 E_angle = 0.5675
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5622
	-E_coul = 27144.0566 E_long = -31758.5677 Press = -614.7762
	-Volume = 10842.5288
	+ 2 0.957025 1.17754e-05
	+ 2 104.52 0.00111883
	+---------------- Step 685000 ----- CPU = 6536.1981 (sec) ----------------
	+TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391
	+PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816
	+E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477
	+Volume = 10896.9503
	SHAKE stats (type/ave/delta) on step 690000
	- 2 0.957011 1.04622e-05
	- 2 104.52 0.000727603
	----------------- Step 690000 ----- CPU = 10450.9654 (sec) ----------------
	-TotEng = -3284.4394 KinEng = 640.6518 Temp = 296.8583
	-PotEng = -3925.0912 E_bond = 0.2969 E_angle = 0.8703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8891
	-E_coul = 27082.7594 E_long = -31752.9069 Press = 34.9058
	-Volume = 10973.8661
	+ 2 0.956987 1.0538e-05
	+ 2 104.52 0.000759119
	+---------------- Step 690000 ----- CPU = 6584.7817 (sec) ----------------
	+TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073
	+PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772
	+E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598
	+Volume = 10912.7155
	SHAKE stats (type/ave/delta) on step 695000
	- 2 0.956996 9.35521e-06
	- 2 104.52 0.000569711
	----------------- Step 695000 ----- CPU = 10528.6203 (sec) ----------------
	-TotEng = -3324.0408 KinEng = 638.9460 Temp = 296.0679
	-PotEng = -3962.9867 E_bond = 0.0354 E_angle = 0.4791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0658
	-E_coul = 27027.9533 E_long = -31758.5203 Press = 763.6672
	-Volume = 10729.9790
	+ 2 0.957013 4.97016e-06
	+ 2 104.52 0.000409833
	+---------------- Step 695000 ----- CPU = 6633.2044 (sec) ----------------
	+TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725
	+PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801
	+E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131
	+Volume = 10925.2025
	SHAKE stats (type/ave/delta) on step 700000
	- 2 0.957021 1.20439e-05
	- 2 104.52 0.00130244
	----------------- Step 700000 ----- CPU = 10605.8656 (sec) ----------------
	-TotEng = -3277.3948 KinEng = 652.7576 Temp = 302.4677
	-PotEng = -3930.1524 E_bond = 0.1366 E_angle = 0.5364
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0226
	-E_coul = 27098.8257 E_long = -31753.6736 Press = -332.1608
	-Volume = 11043.6246
	+ 2 0.957004 6.54071e-06
	+ 2 104.52 0.000696233
	+---------------- Step 700000 ----- CPU = 6681.8917 (sec) ----------------
	+TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982
	+PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897
	+E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725
	+Volume = 11033.5266
	SHAKE stats (type/ave/delta) on step 705000
	- 2 0.956943 6.34151e-06
	- 2 104.52 0.00047829
	----------------- Step 705000 ----- CPU = 10697.7282 (sec) ----------------
	-TotEng = -3317.2083 KinEng = 630.7167 Temp = 292.2547
	-PotEng = -3947.9250 E_bond = 0.3313 E_angle = 1.1632
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.8637
	-E_coul = 26996.3327 E_long = -31753.6159 Press = 1425.4237
	-Volume = 10884.5238
	+ 2 0.956981 7.78993e-06
	+ 2 104.52 0.000582881
	+---------------- Step 705000 ----- CPU = 6731.3599 (sec) ----------------
	+TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715
	+PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531
	+E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588
	+Volume = 10922.1230
	SHAKE stats (type/ave/delta) on step 710000
	- 2 0.956978 4.91973e-06
	- 2 104.52 0.000334198
	----------------- Step 710000 ----- CPU = 10793.1661 (sec) ----------------
	-TotEng = -3304.5613 KinEng = 655.9011 Temp = 303.9244
	-PotEng = -3960.4624 E_bond = 0.2546 E_angle = 0.8111
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8830
	-E_coul = 27049.2509 E_long = -31757.6620 Press = 179.1020
	-Volume = 10799.6884
	+ 2 0.957051 5.67787e-06
	+ 2 104.52 0.000380921
	+---------------- Step 710000 ----- CPU = 6779.7755 (sec) ----------------
	+TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154
	+E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904
	+Volume = 10954.1536
	SHAKE stats (type/ave/delta) on step 715000
	- 2 0.957058 8.29452e-06
	- 2 104.52 0.000873708
	----------------- Step 715000 ----- CPU = 10861.4069 (sec) ----------------
	-TotEng = -3238.5929 KinEng = 660.8638 Temp = 306.2239
	-PotEng = -3899.4566 E_bond = 0.2210 E_angle = 1.6445
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3322
	-E_coul = 27114.1219 E_long = -31748.7762 Press = -266.1785
	-Volume = 11207.8825
	+ 2 0.956991 8.7121e-06
	+ 2 104.52 0.000679366
	+---------------- Step 715000 ----- CPU = 6828.1320 (sec) ----------------
	+TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206
	+PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937
	+E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986
	+Volume = 11068.1725
	SHAKE stats (type/ave/delta) on step 720000
	- 2 0.957023 4.32348e-06
	- 2 104.52 0.000409075
	----------------- Step 720000 ----- CPU = 10940.2241 (sec) ----------------
	-TotEng = -3281.6475 KinEng = 634.2020 Temp = 293.8697
	-PotEng = -3915.8496 E_bond = 0.7080 E_angle = 1.2146
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6699
	-E_coul = 27056.7118 E_long = -31756.1539 Press = 1252.1178
	-Volume = 10935.3536
	+ 2 0.956995 6.22077e-06
	+ 2 104.52 0.000747947
	+---------------- Step 720000 ----- CPU = 6876.5784 (sec) ----------------
	+TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735
	+PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190
	+E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958
	+Volume = 10698.1853
	SHAKE stats (type/ave/delta) on step 725000
	- 2 0.95696 4.67476e-06
	- 2 104.52 0.000427121
	----------------- Step 725000 ----- CPU = 11028.3897 (sec) ----------------
	-TotEng = -3234.5728 KinEng = 653.6217 Temp = 302.8682
	-PotEng = -3888.1946 E_bond = 0.4568 E_angle = 1.4452
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6342
	-E_coul = 27133.2552 E_long = -31753.9861 Press = 55.9832
	-Volume = 11040.3151
	+ 2 0.957058 4.38174e-06
	+ 2 104.52 0.000386026
	+---------------- Step 725000 ----- CPU = 6924.8811 (sec) ----------------
	+TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320
	+PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150
	+E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345
	+Volume = 10753.1960
	SHAKE stats (type/ave/delta) on step 730000
	- 2 0.957001 1.25431e-05
	- 2 104.52 0.000910586
	----------------- Step 730000 ----- CPU = 11095.4861 (sec) ----------------
	-TotEng = -3226.8477 KinEng = 683.0330 Temp = 316.4964
	-PotEng = -3909.8807 E_bond = 0.4783 E_angle = 1.2352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3790
	-E_coul = 27141.3233 E_long = -31756.2966 Press = -373.7619
	-Volume = 10991.8665
	+ 2 0.956956 1.12332e-05
	+ 2 104.52 0.000924574
	+---------------- Step 730000 ----- CPU = 6973.2839 (sec) ----------------
	+TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205
	+PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517
	+E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106
	+Volume = 11184.7166
	SHAKE stats (type/ave/delta) on step 735000
	- 2 0.95708 5.87699e-06
	- 2 104.52 0.000572859
	----------------- Step 735000 ----- CPU = 11160.6219 (sec) ----------------
	-TotEng = -3327.2967 KinEng = 653.4181 Temp = 302.7738
	-PotEng = -3980.7148 E_bond = 0.1156 E_angle = 1.8050
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2864
	-E_coul = 26991.6882 E_long = -31755.6101 Press = 286.8673
	-Volume = 11102.6687
	+ 2 0.956929 4.63001e-06
	+ 2 104.52 0.000393615
	+---------------- Step 735000 ----- CPU = 7020.7505 (sec) ----------------
	+TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387
	+PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597
	+E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263
	+Volume = 10843.1396
	SHAKE stats (type/ave/delta) on step 740000
	- 2 0.956986 8.18609e-06
	- 2 104.52 0.000648146
	----------------- Step 740000 ----- CPU = 11238.7153 (sec) ----------------
	-TotEng = -3292.2659 KinEng = 612.9611 Temp = 284.0273
	-PotEng = -3905.2270 E_bond = 0.8562 E_angle = 1.5777
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4974
	-E_coul = 27125.2648 E_long = -31753.4232 Press = 236.4957
	-Volume = 10705.7572
	+ 2 0.957061 8.20049e-06
	+ 2 104.52 0.000806496
	+---------------- Step 740000 ----- CPU = 7069.2425 (sec) ----------------
	+TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796
	+PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050
	+E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162
	+Volume = 10850.9363
	SHAKE stats (type/ave/delta) on step 745000
	- 2 0.956997 1.40266e-05
	- 2 104.52 0.000874028
	----------------- Step 745000 ----- CPU = 11324.7510 (sec) ----------------
	-TotEng = -3251.7049 KinEng = 654.2502 Temp = 303.1594
	-PotEng = -3905.9551 E_bond = 0.2020 E_angle = 1.9429
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0293
	-E_coul = 27150.0022 E_long = -31752.1314 Press = -861.4445
	-Volume = 11038.9647
	+ 2 0.956962 6.1008e-06
	+ 2 104.52 0.000494443
	+---------------- Step 745000 ----- CPU = 7117.9125 (sec) ----------------
	+TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756
	+PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539
	+E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186
	+Volume = 10848.0790
	SHAKE stats (type/ave/delta) on step 750000
	- 2 0.957001 6.64246e-06
	- 2 104.52 0.00050025
	----------------- Step 750000 ----- CPU = 11412.2074 (sec) ----------------
	-TotEng = -3280.9607 KinEng = 660.2096 Temp = 305.9208
	-PotEng = -3941.1704 E_bond = 1.1440 E_angle = 0.8896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0872
	-E_coul = 27072.1564 E_long = -31756.4476 Press = 236.9984
	-Volume = 10968.5762
	+ 2 0.956965 5.29407e-06
	+ 2 104.52 0.000508209
	+---------------- Step 750000 ----- CPU = 7166.6656 (sec) ----------------
	+TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510
	+PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558
	+E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295
	+Volume = 11037.1321
	SHAKE stats (type/ave/delta) on step 755000
	- 2 0.956977 1.47569e-05
	- 2 104.52 0.00111882
	----------------- Step 755000 ----- CPU = 11483.3395 (sec) ----------------
	-TotEng = -3287.1425 KinEng = 626.0881 Temp = 290.1099
	-PotEng = -3913.2307 E_bond = 0.6214 E_angle = 1.0591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4589
	-E_coul = 27107.3292 E_long = -31756.6993 Press = 211.1403
	-Volume = 10889.7477
	+ 2 0.957003 6.45238e-06
	+ 2 104.52 0.000564112
	+---------------- Step 755000 ----- CPU = 7213.2348 (sec) ----------------
	+TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109
	+PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604
	+E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065
	+Volume = 11338.3474
	SHAKE stats (type/ave/delta) on step 760000
	- 2 0.956951 1.34875e-05
	- 2 104.52 0.00103912
	----------------- Step 760000 ----- CPU = 11561.5913 (sec) ----------------
	-TotEng = -3305.3392 KinEng = 645.5338 Temp = 299.1205
	-PotEng = -3950.8730 E_bond = 0.3754 E_angle = 1.4176
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0296
	-E_coul = 27054.7161 E_long = -31756.4116 Press = 135.1731
	-Volume = 10875.4852
	+ 2 0.957021 7.46608e-06
	+ 2 104.52 0.0005403
	+---------------- Step 760000 ----- CPU = 7258.7477 (sec) ----------------
	+TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817
	+PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278
	+E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470
	+Volume = 10914.4897
	SHAKE stats (type/ave/delta) on step 765000
	- 2 0.956991 5.67065e-06
	- 2 104.52 0.000419184
	----------------- Step 765000 ----- CPU = 11638.1785 (sec) ----------------
	-TotEng = -3295.9626 KinEng = 651.7718 Temp = 302.0109
	-PotEng = -3947.7343 E_bond = 0.2151 E_angle = 2.6351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9540
	-E_coul = 27104.8206 E_long = -31756.3592 Press = -649.8187
	-Volume = 10973.3861
	+ 2 0.957009 1.22038e-05
	+ 2 104.52 0.000807044
	+---------------- Step 765000 ----- CPU = 7304.3914 (sec) ----------------
	+TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746
	+PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521
	+E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973
	+Volume = 11180.3737
	SHAKE stats (type/ave/delta) on step 770000
	- 2 0.957015 4.39402e-06
	- 2 104.52 0.000387527
	----------------- Step 770000 ----- CPU = 11712.6732 (sec) ----------------
	-TotEng = -3264.1520 KinEng = 662.9954 Temp = 307.2116
	-PotEng = -3927.1474 E_bond = 0.3173 E_angle = 3.4498
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8258
	-E_coul = 27114.5420 E_long = -31756.2822 Press = -1028.4699
	-Volume = 11234.0891
	+ 2 0.957012 1.29767e-05
	+ 2 104.52 0.00128241
	+---------------- Step 770000 ----- CPU = 7349.4965 (sec) ----------------
	+TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274
	+PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995
	+E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400
	+Volume = 10958.6563
	SHAKE stats (type/ave/delta) on step 775000
	- 2 0.956931 1.44135e-05
	- 2 104.52 0.00200638
	----------------- Step 775000 ----- CPU = 11779.4962 (sec) ----------------
	-TotEng = -3309.2356 KinEng = 653.0250 Temp = 302.5917
	-PotEng = -3962.2606 E_bond = 0.5544 E_angle = 1.1164
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9767
	-E_coul = 27110.6064 E_long = -31756.5145 Press = -1081.5773
	-Volume = 10886.2274
	+ 2 0.956992 7.31938e-06
	+ 2 104.52 0.000680309
	+---------------- Step 775000 ----- CPU = 7396.0096 (sec) ----------------
	+TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746
	+PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409
	+E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856
	+Volume = 10853.4303
	SHAKE stats (type/ave/delta) on step 780000
	- 2 0.957019 5.48851e-06
	- 2 104.52 0.000429703
	----------------- Step 780000 ----- CPU = 11872.3020 (sec) ----------------
	-TotEng = -3307.4870 KinEng = 646.9672 Temp = 299.7847
	-PotEng = -3954.4542 E_bond = 0.1583 E_angle = 4.2893
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5679
	-E_coul = 27056.4922 E_long = -31754.9619 Press = -131.7399
	-Volume = 10958.0226
	+ 2 0.957035 7.48295e-06
	+ 2 104.52 0.000522718
	+---------------- Step 780000 ----- CPU = 7444.7709 (sec) ----------------
	+TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336
	+PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150
	+E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971
	+Volume = 10756.6906
	SHAKE stats (type/ave/delta) on step 785000
	- 2 0.957001 9.76551e-06
	- 2 104.52 0.000679898
	----------------- Step 785000 ----- CPU = 11949.7764 (sec) ----------------
	-TotEng = -3268.5525 KinEng = 660.9873 Temp = 306.2811
	-PotEng = -3929.5398 E_bond = 1.2956 E_angle = 1.9074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4848
	-E_coul = 27100.3230 E_long = -31755.5505 Press = 14.5446
	-Volume = 10743.7887
	+ 2 0.957022 9.01205e-06
	+ 2 104.52 0.00113895
	+---------------- Step 785000 ----- CPU = 7493.2878 (sec) ----------------
	+TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529
	+PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464
	+E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660
	+Volume = 10880.3234
	SHAKE stats (type/ave/delta) on step 790000
	- 2 0.95698 7.22633e-06
	- 2 104.52 0.000449478
	----------------- Step 790000 ----- CPU = 12025.3880 (sec) ----------------
	-TotEng = -3254.9493 KinEng = 651.7623 Temp = 302.0065
	-PotEng = -3906.7116 E_bond = 1.1888 E_angle = 3.0147
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2458
	-E_coul = 27121.8769 E_long = -31752.0378 Press = -412.5059
	-Volume = 11314.0818
	+ 2 0.957017 5.4536e-06
	+ 2 104.52 0.000549055
	+---------------- Step 790000 ----- CPU = 7541.9710 (sec) ----------------
	+TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225
	+PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673
	+E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927
	+Volume = 11065.1458
	SHAKE stats (type/ave/delta) on step 795000
	- 2 0.956994 1.15219e-05
	- 2 104.52 0.000923337
	----------------- Step 795000 ----- CPU = 12103.8487 (sec) ----------------
	-TotEng = -3259.6536 KinEng = 650.5523 Temp = 301.4459
	-PotEng = -3910.2059 E_bond = 0.1966 E_angle = 4.9540
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 618.6893
	-E_coul = 27219.8926 E_long = -31753.9384 Press = -2299.0972
	-Volume = 10975.8685
	+ 2 0.95699 6.12731e-06
	+ 2 104.52 0.000446813
	+---------------- Step 795000 ----- CPU = 7589.9240 (sec) ----------------
	+TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576
	+PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225
	+E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951
	+Volume = 11062.8731
	SHAKE stats (type/ave/delta) on step 800000
	- 2 0.956966 8.53992e-06
	- 2 104.52 0.000745407
	----------------- Step 800000 ----- CPU = 12186.0278 (sec) ----------------
	-TotEng = -3249.7876 KinEng = 663.7793 Temp = 307.5749
	-PotEng = -3913.5669 E_bond = 0.2970 E_angle = 0.9497
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.3369
	-E_coul = 27150.1903 E_long = -31755.3408 Press = -563.5687
	-Volume = 10998.9815
	+ 2 0.956948 5.71733e-06
	+ 2 104.52 0.000421614
	+---------------- Step 800000 ----- CPU = 7638.2135 (sec) ----------------
	+TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522
	+PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094
	+E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191
	+Volume = 10837.7725
	SHAKE stats (type/ave/delta) on step 805000
	- 2 0.956942 5.06772e-06
	- 2 104.52 0.000444353
	----------------- Step 805000 ----- CPU = 12269.5911 (sec) ----------------
	-TotEng = -3326.7756 KinEng = 671.2125 Temp = 311.0192
	-PotEng = -3997.9881 E_bond = 0.0486 E_angle = 2.8727
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6185
	-E_coul = 26977.9146 E_long = -31755.4426 Press = 570.8473
	-Volume = 10877.9019
	+ 2 0.957002 8.39664e-06
	+ 2 104.52 0.000920722
	+---------------- Step 805000 ----- CPU = 7686.2047 (sec) ----------------
	+TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887
	+PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034
	+E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887
	+Volume = 10902.5571
	SHAKE stats (type/ave/delta) on step 810000
	- 2 0.956982 1.30275e-05
	- 2 104.52 0.000651492
	----------------- Step 810000 ----- CPU = 12341.1317 (sec) ----------------
	-TotEng = -3248.2224 KinEng = 658.7757 Temp = 305.2564
	-PotEng = -3906.9982 E_bond = 0.1537 E_angle = 1.9459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.4053
	-E_coul = 27164.4108 E_long = -31753.9139 Press = -840.7284
	-Volume = 11035.2258
	+ 2 0.956953 4.74593e-06
	+ 2 104.52 0.000434192
	+---------------- Step 810000 ----- CPU = 7734.5063 (sec) ----------------
	+TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835
	+PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261
	+E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122
	+Volume = 10987.2298
	SHAKE stats (type/ave/delta) on step 815000
	- 2 0.957011 4.73521e-06
	- 2 104.52 0.000432721
	----------------- Step 815000 ----- CPU = 12412.2630 (sec) ----------------
	-TotEng = -3282.0470 KinEng = 663.3676 Temp = 307.3841
	-PotEng = -3945.4146 E_bond = 0.3857 E_angle = 1.6599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3517
	-E_coul = 27062.2911 E_long = -31758.1030 Press = 225.7839
	-Volume = 11001.4427
	+ 2 0.95701 5.37456e-06
	+ 2 104.52 0.000522758
	+---------------- Step 815000 ----- CPU = 7781.9220 (sec) ----------------
	+TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910
	+PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027
	+E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604
	+Volume = 11038.2239
	SHAKE stats (type/ave/delta) on step 820000
	- 2 0.956977 6.4622e-06
	- 2 104.52 0.000447572
	----------------- Step 820000 ----- CPU = 12497.2460 (sec) ----------------
	-TotEng = -3292.0498 KinEng = 639.7692 Temp = 296.4493
	-PotEng = -3931.8191 E_bond = 0.0950 E_angle = 2.8829
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2172
	-E_coul = 27097.8372 E_long = -31752.8514 Press = -755.2141
	-Volume = 10991.5654
	+ 2 0.957022 6.76624e-06
	+ 2 104.52 0.00057461
	+---------------- Step 820000 ----- CPU = 7830.4815 (sec) ----------------
	+TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328
	+PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624
	+E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462
	+Volume = 11052.4172
	SHAKE stats (type/ave/delta) on step 825000
	- 2 0.95702 6.66672e-06
	- 2 104.52 0.000652921
	----------------- Step 825000 ----- CPU = 12584.2577 (sec) ----------------
	-TotEng = -3334.1669 KinEng = 640.7233 Temp = 296.8914
	-PotEng = -3974.8902 E_bond = 0.6776 E_angle = 0.9734
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9230
	-E_coul = 27056.6944 E_long = -31757.1585 Press = -394.9460
	-Volume = 10721.3684
	+ 2 0.957011 6.90808e-06
	+ 2 104.52 0.000496759
	+---------------- Step 825000 ----- CPU = 7878.0210 (sec) ----------------
	+TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302
	+PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352
	+E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306
	+Volume = 10872.1833
	SHAKE stats (type/ave/delta) on step 830000
	- 2 0.957063 8.84056e-06
	- 2 104.52 0.000667367
	----------------- Step 830000 ----- CPU = 12653.8935 (sec) ----------------
	-TotEng = -3263.9888 KinEng = 633.5283 Temp = 293.5575
	-PotEng = -3897.5171 E_bond = 1.0395 E_angle = 1.4333
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7679
	-E_coul = 27132.3438 E_long = -31755.1017 Press = -599.9689
	-Volume = 11177.4439
	+ 2 0.957028 4.87126e-06
	+ 2 104.52 0.000441742
	+---------------- Step 830000 ----- CPU = 7926.0394 (sec) ----------------
	+TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256
	+PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415
	+E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902
	+Volume = 10967.5523
	SHAKE stats (type/ave/delta) on step 835000
	- 2 0.957015 1.29548e-05
	- 2 104.52 0.00101977
	----------------- Step 835000 ----- CPU = 12738.0463 (sec) ----------------
	-TotEng = -3248.1374 KinEng = 674.8681 Temp = 312.7131
	-PotEng = -3923.0055 E_bond = 0.7251 E_angle = 1.6139
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7436
	-E_coul = 27038.0070 E_long = -31754.0951 Press = 1276.0059
	-Volume = 10852.4168
	+ 2 0.956977 1.26311e-05
	+ 2 104.52 0.000883175
	+---------------- Step 835000 ----- CPU = 7974.7910 (sec) ----------------
	+TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473
	+PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087
	+E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776
	+Volume = 11018.8637
	SHAKE stats (type/ave/delta) on step 840000
	- 2 0.957025 4.75787e-06
	- 2 104.52 0.000423729
	----------------- Step 840000 ----- CPU = 12820.8603 (sec) ----------------
	-TotEng = -3292.1738 KinEng = 623.7659 Temp = 289.0339
	-PotEng = -3915.9397 E_bond = 0.1029 E_angle = 1.3947
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7915
	-E_coul = 27074.8816 E_long = -31755.1104 Press = 727.6412
	-Volume = 10943.4737
	+ 2 0.956994 5.22784e-06
	+ 2 104.52 0.000370858
	+---------------- Step 840000 ----- CPU = 8023.9085 (sec) ----------------
	+TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225
	+PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883
	+E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805
	+Volume = 10978.8331
	SHAKE stats (type/ave/delta) on step 845000
	- 2 0.957031 8.67533e-06
	- 2 104.52 0.00102029
	----------------- Step 845000 ----- CPU = 12896.9794 (sec) ----------------
	-TotEng = -3296.1278 KinEng = 625.4766 Temp = 289.8266
	-PotEng = -3921.6044 E_bond = 0.1847 E_angle = 1.4292
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8755
	-E_coul = 27098.3866 E_long = -31752.4804 Press = 163.3038
	-Volume = 10860.7450
	+ 2 0.956997 6.30681e-06
	+ 2 104.52 0.000545786
	+---------------- Step 845000 ----- CPU = 8072.4606 (sec) ----------------
	+TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812
	+PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072
	+E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411
	+Volume = 11081.6934
	SHAKE stats (type/ave/delta) on step 850000
	- 2 0.957057 9.21228e-06
	- 2 104.52 0.000492608
	----------------- Step 850000 ----- CPU = 12959.1727 (sec) ----------------
	-TotEng = -3311.0570 KinEng = 648.3267 Temp = 300.4146
	-PotEng = -3959.3838 E_bond = 0.0979 E_angle = 0.7108
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0478
	-E_coul = 27018.3802 E_long = -31753.6204 Press = 246.1887
	-Volume = 11097.4787
	+ 2 0.95697 4.35509e-06
	+ 2 104.52 0.000538615
	+---------------- Step 850000 ----- CPU = 8121.8050 (sec) ----------------
	+TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861
	+PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315
	+E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776
	+Volume = 10810.5041
	SHAKE stats (type/ave/delta) on step 855000
	- 2 0.956976 1.02759e-05
	- 2 104.52 0.000792656
	----------------- Step 855000 ----- CPU = 13026.4576 (sec) ----------------
	-TotEng = -3276.1109 KinEng = 636.6487 Temp = 295.0034
	-PotEng = -3912.7596 E_bond = 0.4980 E_angle = 1.9658
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4542
	-E_coul = 27137.2384 E_long = -31753.9160 Press = -468.2709
	-Volume = 10890.9578
	+ 2 0.956988 6.30951e-06
	+ 2 104.52 0.000661022
	+---------------- Step 855000 ----- CPU = 8171.6695 (sec) ----------------
	+TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248
	+PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011
	+E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251
	+Volume = 10874.5272
	SHAKE stats (type/ave/delta) on step 860000
	- 2 0.957004 4.61511e-06
	- 2 104.52 0.000378163
	----------------- Step 860000 ----- CPU = 13110.5936 (sec) ----------------
	-TotEng = -3388.6098 KinEng = 638.5774 Temp = 295.8971
	-PotEng = -4027.1872 E_bond = 0.1490 E_angle = 2.1808
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6309
	-E_coul = 27015.5960 E_long = -31754.7440 Press = -1512.0157
	-Volume = 10961.1007
	+ 2 0.957029 2.05088e-05
	+ 2 104.52 0.00112731
	+---------------- Step 860000 ----- CPU = 8220.1465 (sec) ----------------
	+TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774
	+PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092
	+E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161
	+Volume = 10946.2074
	SHAKE stats (type/ave/delta) on step 865000
	- 2 0.956987 5.20262e-06
	- 2 104.52 0.000514764
	----------------- Step 865000 ----- CPU = 13192.5238 (sec) ----------------
	-TotEng = -3287.7057 KinEng = 672.1607 Temp = 311.4586
	-PotEng = -3959.8664 E_bond = 1.0146 E_angle = 2.8736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0864
	-E_coul = 27047.0425 E_long = -31753.8834 Press = 218.3191
	-Volume = 10919.8422
	+ 2 0.956998 1.01752e-05
	+ 2 104.52 0.0008607
	+---------------- Step 865000 ----- CPU = 8268.2593 (sec) ----------------
	+TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148
	+PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236
	+E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088
	+Volume = 10975.8212
	SHAKE stats (type/ave/delta) on step 870000
	- 2 0.957008 5.2339e-06
	- 2 104.52 0.000469507
	----------------- Step 870000 ----- CPU = 13261.1703 (sec) ----------------
	-TotEng = -3347.2766 KinEng = 624.3293 Temp = 289.2949
	-PotEng = -3971.6058 E_bond = 0.2998 E_angle = 1.5779
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3636
	-E_coul = 27020.0095 E_long = -31755.8566 Press = -60.2873
	-Volume = 11033.5336
	+ 2 0.956998 5.32187e-06
	+ 2 104.52 0.000408217
	+---------------- Step 870000 ----- CPU = 8316.7208 (sec) ----------------
	+TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289
	+PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172
	+E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748
	+Volume = 11117.3362
	SHAKE stats (type/ave/delta) on step 875000
	- 2 0.956997 6.85348e-06
	- 2 104.52 0.000608245
	----------------- Step 875000 ----- CPU = 13346.7056 (sec) ----------------
	-TotEng = -3244.5000 KinEng = 656.6647 Temp = 304.2782
	-PotEng = -3901.1647 E_bond = 0.2522 E_angle = 1.9845
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6423
	-E_coul = 27094.4737 E_long = -31756.5174 Press = 951.7591
	-Volume = 10896.1423
	+ 2 0.957013 6.18423e-06
	+ 2 104.52 0.000604736
	+---------------- Step 875000 ----- CPU = 8365.8473 (sec) ----------------
	+TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719
	+PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771
	+E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950
	+Volume = 10897.3756
	SHAKE stats (type/ave/delta) on step 880000
	- 2 0.957027 4.45389e-06
	- 2 104.52 0.000367104
	----------------- Step 880000 ----- CPU = 13427.9391 (sec) ----------------
	-TotEng = -3305.0124 KinEng = 665.4360 Temp = 308.3425
	-PotEng = -3970.4483 E_bond = 0.3051 E_angle = 2.7679
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0371
	-E_coul = 27002.7662 E_long = -31756.3246 Press = 296.2050
	-Volume = 11118.4335
	+ 2 0.956991 6.46663e-06
	+ 2 104.52 0.000537245
	+---------------- Step 880000 ----- CPU = 8411.4008 (sec) ----------------
	+TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130
	+PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515
	+E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447
	+Volume = 11010.0508
	SHAKE stats (type/ave/delta) on step 885000
	- 2 0.956956 5.71029e-06
	- 2 104.52 0.000385382
	----------------- Step 885000 ----- CPU = 13505.6660 (sec) ----------------
	-TotEng = -3333.9051 KinEng = 639.3918 Temp = 296.2745
	-PotEng = -3973.2970 E_bond = 0.2438 E_angle = 2.1638
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5204
	-E_coul = 26987.6053 E_long = -31754.8303 Press = 841.9818
	-Volume = 11015.7721
	+ 2 0.957048 5.0664e-06
	+ 2 104.52 0.000428807
	+---------------- Step 885000 ----- CPU = 8456.9894 (sec) ----------------
	+TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012
	+PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125
	+E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877
	+Volume = 11092.4612
	SHAKE stats (type/ave/delta) on step 890000
	- 2 0.956957 5.13711e-06
	- 2 104.52 0.000426327
	----------------- Step 890000 ----- CPU = 13575.7786 (sec) ----------------
	-TotEng = -3211.8217 KinEng = 654.8586 Temp = 303.4413
	-PotEng = -3866.6804 E_bond = 0.3007 E_angle = 1.2357
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1867
	-E_coul = 27136.2575 E_long = -31755.6610 Press = 997.9683
	-Volume = 10819.2569
	+ 2 0.956967 1.22363e-05
	+ 2 104.52 0.000838771
	+---------------- Step 890000 ----- CPU = 8501.2626 (sec) ----------------
	+TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404
	+PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026
	+E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112
	+Volume = 11196.1123
	SHAKE stats (type/ave/delta) on step 895000
	- 2 0.957054 1.19909e-05
	- 2 104.52 0.00109314
	----------------- Step 895000 ----- CPU = 13638.9776 (sec) ----------------
	-TotEng = -3283.7232 KinEng = 659.9020 Temp = 305.7782
	-PotEng = -3943.6253 E_bond = 0.6951 E_angle = 0.9357
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2330
	-E_coul = 27015.9321 E_long = -31756.4211 Press = 1071.6571
	-Volume = 10952.7218
	+ 2 0.956926 4.38118e-06
	+ 2 104.52 0.000410918
	+---------------- Step 895000 ----- CPU = 8545.8825 (sec) ----------------
	+TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601
	+PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394
	+E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053
	+Volume = 11066.2420
	SHAKE stats (type/ave/delta) on step 900000
	- 2 0.957023 5.11253e-06
	- 2 104.52 0.000584781
	----------------- Step 900000 ----- CPU = 13713.8104 (sec) ----------------
	-TotEng = -3245.4238 KinEng = 669.1693 Temp = 310.0724
	-PotEng = -3914.5931 E_bond = 0.2374 E_angle = 0.9758
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1184
	-E_coul = 27088.4894 E_long = -31756.4140 Press = 671.2957
	-Volume = 10941.6606
	+ 2 0.956949 1.02306e-05
	+ 2 104.52 0.000949209
	+---------------- Step 900000 ----- CPU = 8590.3937 (sec) ----------------
	+TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057
	+PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499
	+E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608
	+Volume = 11074.7271
	SHAKE stats (type/ave/delta) on step 905000
	- 2 0.957006 4.88203e-06
	- 2 104.52 0.000418882
	----------------- Step 905000 ----- CPU = 13796.8452 (sec) ----------------
	-TotEng = -3191.6880 KinEng = 672.9892 Temp = 311.8424
	-PotEng = -3864.6771 E_bond = 0.1105 E_angle = 2.3037
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3975
	-E_coul = 27199.7620 E_long = -31754.2507 Press = -649.8199
	-Volume = 11175.1897
	+ 2 0.957014 6.34117e-06
	+ 2 104.52 0.000553058
	+---------------- Step 905000 ----- CPU = 8638.4408 (sec) ----------------
	+TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253
	+PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757
	+E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244
	+Volume = 11361.0173
	SHAKE stats (type/ave/delta) on step 910000
	- 2 0.957023 5.81745e-06
	- 2 104.52 0.000554187
	----------------- Step 910000 ----- CPU = 13871.5944 (sec) ----------------
	-TotEng = -3320.1458 KinEng = 670.9185 Temp = 310.8830
	-PotEng = -3991.0643 E_bond = 0.3037 E_angle = 1.0794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7819
	-E_coul = 27020.0482 E_long = -31756.2776 Press = -270.0476
	-Volume = 10986.2764
	+ 2 0.957042 7.97296e-06
	+ 2 104.52 0.00071478
	+---------------- Step 910000 ----- CPU = 8685.5656 (sec) ----------------
	+TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261
	+PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817
	+E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372
	+Volume = 11238.7339
	SHAKE stats (type/ave/delta) on step 915000
	- 2 0.957058 8.49816e-06
	- 2 104.52 0.000638477
	----------------- Step 915000 ----- CPU = 13956.3884 (sec) ----------------
	-TotEng = -3328.3630 KinEng = 599.1229 Temp = 277.6151
	-PotEng = -3927.4859 E_bond = 0.2293 E_angle = 0.6960
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8352
	-E_coul = 27097.1356 E_long = -31756.3820 Press = 67.5607
	-Volume = 10944.5065
	+ 2 0.957008 6.0638e-06
	+ 2 104.52 0.000394848
	+---------------- Step 915000 ----- CPU = 8733.4764 (sec) ----------------
	+TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948
	+PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895
	+E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050
	+Volume = 11105.9063
	SHAKE stats (type/ave/delta) on step 920000
	- 2 0.957083 4.68666e-06
	- 2 104.52 0.000414215
	----------------- Step 920000 ----- CPU = 14028.4285 (sec) ----------------
	-TotEng = -3314.4310 KinEng = 629.6888 Temp = 291.7784
	-PotEng = -3944.1198 E_bond = 1.0581 E_angle = 0.7688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8795
	-E_coul = 27058.9268 E_long = -31753.7530 Press = 84.4669
	-Volume = 11032.5669
	+ 2 0.957014 1.1886e-05
	+ 2 104.52 0.000941672
	+---------------- Step 920000 ----- CPU = 8781.1934 (sec) ----------------
	+TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135
	+PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823
	+E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347
	+Volume = 10882.9322
	SHAKE stats (type/ave/delta) on step 925000
	- 2 0.956959 7.90284e-06
	- 2 104.52 0.000581248
	----------------- Step 925000 ----- CPU = 14094.4266 (sec) ----------------
	-TotEng = -3318.5314 KinEng = 634.2583 Temp = 293.8957
	-PotEng = -3952.7896 E_bond = 0.0467 E_angle = 3.6606
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8168
	-E_coul = 27075.6662 E_long = -31753.9799 Press = -593.5699
	-Volume = 11017.8677
	+ 2 0.957008 1.39777e-05
	+ 2 104.52 0.00114558
	+---------------- Step 925000 ----- CPU = 8829.1776 (sec) ----------------
	+TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041
	+PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049
	+E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684
	+Volume = 11047.5761
	SHAKE stats (type/ave/delta) on step 930000
	- 2 0.956986 1.44601e-05
	- 2 104.52 0.00129813
	----------------- Step 930000 ----- CPU = 14169.1490 (sec) ----------------
	-TotEng = -3289.5437 KinEng = 653.7401 Temp = 302.9230
	-PotEng = -3943.2838 E_bond = 0.4818 E_angle = 3.4331
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2523
	-E_coul = 27075.6508 E_long = -31754.1018 Press = -193.4563
	-Volume = 10944.2868
	+ 2 0.956989 7.90586e-06
	+ 2 104.52 0.000633133
	+---------------- Step 930000 ----- CPU = 8876.1813 (sec) ----------------
	+TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706
	+PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839
	+E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177
	+Volume = 10995.5894
	SHAKE stats (type/ave/delta) on step 935000
	- 2 0.957017 6.95816e-06
	- 2 104.52 0.000487229
	----------------- Step 935000 ----- CPU = 14241.7088 (sec) ----------------
	-TotEng = -3334.0599 KinEng = 625.3012 Temp = 289.7453
	-PotEng = -3959.3611 E_bond = 0.1572 E_angle = 2.0563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9117
	-E_coul = 26995.6427 E_long = -31757.1290 Press = 885.9584
	-Volume = 10967.7772
	+ 2 0.956974 7.35623e-06
	+ 2 104.52 0.000777435
	+---------------- Step 935000 ----- CPU = 8923.5696 (sec) ----------------
	+TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950
	+PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329
	+E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676
	+Volume = 10704.0916
	SHAKE stats (type/ave/delta) on step 940000
	- 2 0.957032 4.70317e-06
	- 2 104.52 0.000378235
	----------------- Step 940000 ----- CPU = 14322.6441 (sec) ----------------
	-TotEng = -3288.2673 KinEng = 658.2358 Temp = 305.0062
	-PotEng = -3946.5032 E_bond = 0.3345 E_angle = 1.0219
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4785
	-E_coul = 27040.9258 E_long = -31754.2638 Press = 268.0196
	-Volume = 11089.8620
	+ 2 0.957005 6.15451e-06
	+ 2 104.52 0.000481817
	+---------------- Step 940000 ----- CPU = 8971.2290 (sec) ----------------
	+TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316
	+PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690
	+E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192
	+Volume = 10962.3428
	SHAKE stats (type/ave/delta) on step 945000
	- 2 0.957014 4.45084e-06
	- 2 104.52 0.000439644
	----------------- Step 945000 ----- CPU = 14396.6793 (sec) ----------------
	-TotEng = -3294.8407 KinEng = 660.9842 Temp = 306.2797
	-PotEng = -3955.8249 E_bond = 0.4475 E_angle = 1.9362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5229
	-E_coul = 27108.7983 E_long = -31755.5298 Press = -949.7284
	-Volume = 10900.7893
	+ 2 0.957005 1.45713e-05
	+ 2 104.52 0.00110087
	+---------------- Step 945000 ----- CPU = 9017.6516 (sec) ----------------
	+TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169
	+PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721
	+E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400
	+Volume = 11165.5566
	SHAKE stats (type/ave/delta) on step 950000
	- 2 0.956978 5.61267e-06
	- 2 104.52 0.00042151
	----------------- Step 950000 ----- CPU = 14474.4817 (sec) ----------------
	-TotEng = -3298.9500 KinEng = 636.2630 Temp = 294.8247
	-PotEng = -3935.2130 E_bond = 0.1937 E_angle = 1.0413
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5702
	-E_coul = 27020.4045 E_long = -31752.4227 Press = 1763.1060
	-Volume = 10811.6967
	+ 2 0.956961 7.69135e-06
	+ 2 104.52 0.000459828
	+---------------- Step 950000 ----- CPU = 9066.0146 (sec) ----------------
	+TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211
	+PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417
	+E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212
	+Volume = 11020.0388
	SHAKE stats (type/ave/delta) on step 955000
	- 2 0.957028 6.34332e-06
	- 2 104.52 0.000491263
	----------------- Step 955000 ----- CPU = 14548.8534 (sec) ----------------
	-TotEng = -3300.5588 KinEng = 670.7944 Temp = 310.8255
	-PotEng = -3971.3533 E_bond = 0.0750 E_angle = 0.4979
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9569
	-E_coul = 27026.0073 E_long = -31754.8904 Press = 283.9634
	-Volume = 10824.9067
	+ 2 0.956951 4.93746e-06
	+ 2 104.52 0.000464613
	+---------------- Step 955000 ----- CPU = 9114.3663 (sec) ----------------
	+TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935
	+PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983
	+E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918
	+Volume = 11034.7604
	SHAKE stats (type/ave/delta) on step 960000
	- 2 0.95697 9.86558e-06
	- 2 104.52 0.000779398
	----------------- Step 960000 ----- CPU = 14639.1417 (sec) ----------------
	-TotEng = -3269.2426 KinEng = 659.5885 Temp = 305.6330
	-PotEng = -3928.8312 E_bond = 1.5721 E_angle = 1.6184
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6364
	-E_coul = 27105.7688 E_long = -31756.4268 Press = -708.6358
	-Volume = 11051.4737
	+ 2 0.957019 8.23547e-06
	+ 2 104.52 0.000722152
	+---------------- Step 960000 ----- CPU = 9161.7077 (sec) ----------------
	+TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535
	+PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131
	+E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574
	+Volume = 10943.5162
	SHAKE stats (type/ave/delta) on step 965000
	- 2 0.956959 7.45549e-06
	- 2 104.52 0.000634654
	----------------- Step 965000 ----- CPU = 14720.0174 (sec) ----------------
	-TotEng = -3368.6934 KinEng = 664.9660 Temp = 308.1247
	-PotEng = -4033.6594 E_bond = 0.1277 E_angle = 0.9058
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7721
	-E_coul = 26985.6738 E_long = -31757.1388 Press = -783.9345
	-Volume = 10970.3703
	+ 2 0.957035 7.69438e-06
	+ 2 104.52 0.000546706
	+---------------- Step 965000 ----- CPU = 9209.9845 (sec) ----------------
	+TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437
	+PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
	+E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753
	+Volume = 11047.1650
	SHAKE stats (type/ave/delta) on step 970000
	- 2 0.956976 6.58563e-06
	- 2 104.52 0.000589824
	----------------- Step 970000 ----- CPU = 14786.7263 (sec) ----------------
	-TotEng = -3267.9441 KinEng = 666.4749 Temp = 308.8239
	-PotEng = -3934.4190 E_bond = 0.1223 E_angle = 5.1448
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4476
	-E_coul = 27062.9623 E_long = -31756.0960 Press = 367.6637
	-Volume = 10907.7273
	+ 2 0.957028 4.71097e-06
	+ 2 104.52 0.000411909
	+---------------- Step 970000 ----- CPU = 9258.8006 (sec) ----------------
	+TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402
	+PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809
	+E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273
	+Volume = 11139.2020
	SHAKE stats (type/ave/delta) on step 975000
	- 2 0.957044 5.4848e-06
	- 2 104.52 0.000513358
	----------------- Step 975000 ----- CPU = 14851.7792 (sec) ----------------
	-TotEng = -3357.6979 KinEng = 617.1285 Temp = 285.9583
	-PotEng = -3974.8265 E_bond = 0.4956 E_angle = 1.3598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6085
	-E_coul = 26995.5753 E_long = -31757.8658 Press = 538.4969
	-Volume = 10854.0459
	+ 2 0.95694 5.95219e-06
	+ 2 104.52 0.000641663
	+---------------- Step 975000 ----- CPU = 9307.1406 (sec) ----------------
	+TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374
	+PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360
	+E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402
	+Volume = 11032.2037
	SHAKE stats (type/ave/delta) on step 980000
	- 2 0.957068 5.44726e-06
	- 2 104.52 0.000469252
	----------------- Step 980000 ----- CPU = 14919.4113 (sec) ----------------
	-TotEng = -3300.5116 KinEng = 678.4602 Temp = 314.3775
	-PotEng = -3978.9718 E_bond = 0.9084 E_angle = 3.2985
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2936
	-E_coul = 27014.3063 E_long = -31755.7786 Press = -224.9056
	-Volume = 11037.7346
	+ 2 0.957021 7.49724e-06
	+ 2 104.52 0.000559835
	+---------------- Step 980000 ----- CPU = 9355.2510 (sec) ----------------
	+TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975
	+PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251
	+E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937
	+Volume = 10860.4600
	SHAKE stats (type/ave/delta) on step 985000
	- 2 0.95701 4.93013e-06
	- 2 104.52 0.000458501
	----------------- Step 985000 ----- CPU = 15007.5293 (sec) ----------------
	-TotEng = -3272.7212 KinEng = 655.3941 Temp = 303.6894
	-PotEng = -3928.1152 E_bond = 0.1879 E_angle = 1.3857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1392
	-E_coul = 27079.4299 E_long = -31753.2579 Press = 135.5520
	-Volume = 10960.9526
	+ 2 0.957057 9.07812e-06
	+ 2 104.52 0.00055691
	+---------------- Step 985000 ----- CPU = 9402.2684 (sec) ----------------
	+TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212
	+PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039
	+E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608
	+Volume = 11017.0461
	SHAKE stats (type/ave/delta) on step 990000
	- 2 0.957052 9.54618e-06
	- 2 104.52 0.00103069
	----------------- Step 990000 ----- CPU = 15085.7899 (sec) ----------------
	-TotEng = -3290.8170 KinEng = 672.2259 Temp = 311.4888
	-PotEng = -3963.0429 E_bond = 0.1773 E_angle = 0.5978
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9364
	-E_coul = 26997.2882 E_long = -31757.0425 Press = 1324.6371
	-Volume = 10892.8421
	+ 2 0.956972 6.21376e-06
	+ 2 104.52 0.00043264
	+---------------- Step 990000 ----- CPU = 9449.8619 (sec) ----------------
	+TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270
	+PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711
	+E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016
	+Volume = 11105.3010
	SHAKE stats (type/ave/delta) on step 995000
	- 2 0.957007 4.64106e-06
	- 2 104.52 0.000373756
	----------------- Step 995000 ----- CPU = 15151.1508 (sec) ----------------
	-TotEng = -3262.7966 KinEng = 640.2266 Temp = 296.6612
	-PotEng = -3903.0231 E_bond = 0.0934 E_angle = 2.0591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6114
	-E_coul = 27103.2660 E_long = -31750.0529 Press = 368.6217
	-Volume = 10962.4172
	+ 2 0.956948 8.57563e-06
	+ 2 104.52 0.000830853
	+---------------- Step 995000 ----- CPU = 9497.6389 (sec) ----------------
	+TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630
	+PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376
	+E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071
	+Volume = 11045.4295
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 0.956981 7.63919e-06
	- 2 104.52 0.000748422
	----------------- Step 1000000 ----- CPU = 15209.8388 (sec) ----------------
	-TotEng = -3326.0562 KinEng = 667.4321 Temp = 309.2675
	-PotEng = -3993.4883 E_bond = 0.3715 E_angle = 1.0973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4301
	-E_coul = 27093.5989 E_long = -31756.9861 Press = -1714.0715
	-Volume = 10849.2648
	+ 2 0.957007 5.54954e-06
	+ 2 104.52 0.000463788
	+---------------- Step 1000000 ----- CPU = 9545.8111 (sec) ----------------
	+TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261
	+PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691
	+E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723
	+Volume = 11125.5138
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 0.95699 5.50073e-06
	- 2 104.52 0.000509048
	----------------- Step 1005000 ----- CPU = 15295.3781 (sec) ----------------
	-TotEng = -3292.6326 KinEng = 626.0268 Temp = 290.0815
	-PotEng = -3918.6593 E_bond = 0.1543 E_angle = 0.5225
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1064
	-E_coul = 27071.5685 E_long = -31757.0110 Press = 972.2161
	-Volume = 10801.0908
	+ 2 0.957004 4.73359e-06
	+ 2 104.52 0.000360476
	+---------------- Step 1005000 ----- CPU = 9592.1664 (sec) ----------------
	+TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457
	+PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016
	+E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099
	+Volume = 10774.4674
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 0.956958 7.71021e-06
	- 2 104.52 0.000848294
	----------------- Step 1010000 ----- CPU = 15365.7199 (sec) ----------------
	-TotEng = -3289.5184 KinEng = 620.2536 Temp = 287.4064
	-PotEng = -3909.7720 E_bond = 0.2838 E_angle = 1.6696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8652
	-E_coul = 27102.0314 E_long = -31756.6221 Press = 176.4398
	-Volume = 11137.3019
	+ 2 0.956957 5.82599e-06
	+ 2 104.52 0.000529176
	+---------------- Step 1010000 ----- CPU = 9639.2421 (sec) ----------------
	+TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723
	+PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526
	+E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934
	+Volume = 10714.3806
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 0.957016 6.35284e-06
	- 2 104.52 0.0005243
	----------------- Step 1015000 ----- CPU = 15439.3838 (sec) ----------------
	-TotEng = -3251.5108 KinEng = 671.6652 Temp = 311.2289
	-PotEng = -3923.1760 E_bond = 0.2286 E_angle = 1.4930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4091
	-E_coul = 27132.7032 E_long = -31755.0097 Press = -740.7657
	-Volume = 10869.2939
	+ 2 0.956966 7.35555e-06
	+ 2 104.52 0.000565215
	+---------------- Step 1015000 ----- CPU = 9684.7462 (sec) ----------------
	+TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588
	+PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930
	+E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837
	+Volume = 10985.1789
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 0.956991 6.7814e-06
	- 2 104.52 0.000503681
	----------------- Step 1020000 ----- CPU = 15501.4649 (sec) ----------------
	-TotEng = -3295.0006 KinEng = 635.0752 Temp = 294.2743
	-PotEng = -3930.0758 E_bond = 0.0587 E_angle = 0.3460
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5529
	-E_coul = 27094.6643 E_long = -31753.6977 Press = -323.4420
	-Volume = 11195.7261
	+ 2 0.956998 6.03469e-06
	+ 2 104.52 0.000440294
	+---------------- Step 1020000 ----- CPU = 9730.3143 (sec) ----------------
	+TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075
	+PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130
	+E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973
	+Volume = 10946.5756
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 0.957016 6.27177e-06
	- 2 104.52 0.000430166
	----------------- Step 1025000 ----- CPU = 15586.6103 (sec) ----------------
	-TotEng = -3285.0456 KinEng = 669.3757 Temp = 310.1681
	-PotEng = -3954.4213 E_bond = 0.3682 E_angle = 1.8174
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3167
	-E_coul = 27008.7684 E_long = -31755.6920 Press = 1605.6665
	-Volume = 10684.7419
	+ 2 0.957008 6.28887e-06
	+ 2 104.52 0.000448234
	+---------------- Step 1025000 ----- CPU = 9776.2769 (sec) ----------------
	+TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580
	+PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787
	+E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853
	+Volume = 10859.5508
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 0.957044 9.88542e-06
	- 2 104.52 0.000819832
	----------------- Step 1030000 ----- CPU = 15676.0309 (sec) ----------------
	-TotEng = -3264.9821 KinEng = 665.9698 Temp = 308.5899
	-PotEng = -3930.9519 E_bond = 0.3066 E_angle = 1.1215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6064
	-E_coul = 27151.9000 E_long = -31755.8863 Press = -1428.4708
	-Volume = 11128.7945
	+ 2 0.956999 5.88788e-06
	+ 2 104.52 0.000411443
	+---------------- Step 1030000 ----- CPU = 9824.8507 (sec) ----------------
	+TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132
	+PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228
	+E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074
	+Volume = 11066.4467
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 0.957051 1.13603e-05
	- 2 104.52 0.000969377
	----------------- Step 1035000 ----- CPU = 15749.2055 (sec) ----------------
	-TotEng = -3300.5170 KinEng = 656.9422 Temp = 304.4068
	-PotEng = -3957.4593 E_bond = 0.1755 E_angle = 1.9957
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7371
	-E_coul = 27086.1527 E_long = -31753.5203 Press = -536.0576
	-Volume = 10961.8140
	+ 2 0.956977 6.29483e-06
	+ 2 104.52 0.000444923
	+---------------- Step 1035000 ----- CPU = 9873.6100 (sec) ----------------
	+TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462
	+PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337
	+E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327
	+Volume = 11126.1710
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 0.956996 7.08595e-06
	- 2 104.52 0.000597073
	----------------- Step 1040000 ----- CPU = 15812.6633 (sec) ----------------
	-TotEng = -3301.8127 KinEng = 660.6929 Temp = 306.1447
	-PotEng = -3962.5055 E_bond = 0.1465 E_angle = 2.0620
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7897
	-E_coul = 27052.3821 E_long = -31751.8858 Press = -360.8842
	-Volume = 10983.3214
	+ 2 0.957027 4.81972e-06
	+ 2 104.52 0.000449818
	+---------------- Step 1040000 ----- CPU = 9922.6574 (sec) ----------------
	+TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861
	+PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453
	+E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660
	+Volume = 11051.6949
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 0.957037 8.40093e-06
	- 2 104.52 0.000607274
	----------------- Step 1045000 ----- CPU = 15900.9235 (sec) ----------------
	-TotEng = -3273.5929 KinEng = 671.0727 Temp = 310.9544
	-PotEng = -3944.6657 E_bond = 0.1340 E_angle = 0.3723
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7621
	-E_coul = 27086.1078 E_long = -31752.0419 Press = -449.4162
	-Volume = 10956.4636
	+ 2 0.957051 5.8631e-06
	+ 2 104.52 0.000576858
	+---------------- Step 1045000 ----- CPU = 9970.0948 (sec) ----------------
	+TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441
	+PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716
	+E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422
	+Volume = 10423.1733
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 0.95695 4.50142e-06
	- 2 104.52 0.000524561
	----------------- Step 1050000 ----- CPU = 15978.7754 (sec) ----------------
	-TotEng = -3263.4117 KinEng = 667.6090 Temp = 309.3494
	-PotEng = -3931.0206 E_bond = 0.3986 E_angle = 1.2110
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8456
	-E_coul = 27055.5973 E_long = -31757.0732 Press = 651.6412
	-Volume = 11027.2130
	+ 2 0.956952 7.27422e-06
	+ 2 104.52 0.000761965
	+---------------- Step 1050000 ----- CPU = 10018.6394 (sec) ----------------
	+TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225
	+PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356
	+E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586
	+Volume = 11089.0695
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 0.956951 4.77016e-06
	- 2 104.52 0.000470794
	----------------- Step 1055000 ----- CPU = 16075.6565 (sec) ----------------
	-TotEng = -3306.6640 KinEng = 676.8687 Temp = 313.6401
	-PotEng = -3983.5327 E_bond = 0.5836 E_angle = 0.7701
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8441
	-E_coul = 27054.2067 E_long = -31749.9372 Press = -1236.5910
	-Volume = 11195.0495
	+ 2 0.956978 6.97073e-06
	+ 2 104.52 0.000441225
	+---------------- Step 1055000 ----- CPU = 10066.7855 (sec) ----------------
	+TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789
	+PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637
	+E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444
	+Volume = 11114.0076
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 0.956954 4.34704e-06
	- 2 104.52 0.000385266
	----------------- Step 1060000 ----- CPU = 16161.0342 (sec) ----------------
	-TotEng = -3306.9408 KinEng = 648.9853 Temp = 300.7198
	-PotEng = -3955.9261 E_bond = 0.0905 E_angle = 1.1747
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9186
	-E_coul = 27036.0183 E_long = -31757.1281 Press = 443.2736
	-Volume = 10977.1767
	+ 2 0.956963 5.90448e-06
	+ 2 104.52 0.000474112
	+---------------- Step 1060000 ----- CPU = 10114.9141 (sec) ----------------
	+TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516
	+PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075
	+E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406
	+Volume = 11048.8572
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 0.956979 4.99911e-06
	- 2 104.52 0.00039003
	----------------- Step 1065000 ----- CPU = 16244.3212 (sec) ----------------
	-TotEng = -3305.6876 KinEng = 614.8177 Temp = 284.8876
	-PotEng = -3920.5053 E_bond = 0.0491 E_angle = 1.0245
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1584
	-E_coul = 27132.2986 E_long = -31753.0359 Press = -607.9478
	-Volume = 10962.8623
	+ 2 0.957043 4.20583e-06
	+ 2 104.52 0.000352844
	+---------------- Step 1065000 ----- CPU = 10161.7241 (sec) ----------------
	+TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047
	+PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158
	+E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806
	+Volume = 10954.6196
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 0.95699 1.62377e-05
	- 2 104.52 0.00127079
	----------------- Step 1070000 ----- CPU = 16339.0904 (sec) ----------------
	-TotEng = -3276.0799 KinEng = 634.3675 Temp = 293.9463
	-PotEng = -3910.4474 E_bond = 0.4539 E_angle = 0.7128
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6218
	-E_coul = 27118.8443 E_long = -31750.0802 Press = 309.4889
	-Volume = 10733.7017
	+ 2 0.956947 6.88386e-06
	+ 2 104.52 0.000577091
	+---------------- Step 1070000 ----- CPU = 10210.2291 (sec) ----------------
	+TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494
	+PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123
	+E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696
	+Volume = 10764.3831
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 0.957041 4.79171e-06
	- 2 104.52 0.000479919
	----------------- Step 1075000 ----- CPU = 16417.2178 (sec) ----------------
	-TotEng = -3298.7587 KinEng = 627.8519 Temp = 290.9272
	-PotEng = -3926.6106 E_bond = 0.0505 E_angle = 1.8024
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4899
	-E_coul = 27083.1061 E_long = -31754.0595 Press = 346.9896
	-Volume = 10872.7048
	+ 2 0.956971 6.61255e-06
	+ 2 104.52 0.000528014
	+---------------- Step 1075000 ----- CPU = 10259.4898 (sec) ----------------
	+TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368
	+PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357
	+E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464
	+Volume = 10940.4914
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 0.956983 5.11104e-06
	- 2 104.52 0.000440552
	----------------- Step 1080000 ----- CPU = 16481.7986 (sec) ----------------
	-TotEng = -3276.5459 KinEng = 660.0363 Temp = 305.8405
	-PotEng = -3936.5822 E_bond = 0.0854 E_angle = 1.2459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8405
	-E_coul = 27068.0688 E_long = -31753.8229 Press = 703.6413
	-Volume = 10851.4186
	+ 2 0.95699 4.58095e-06
	+ 2 104.52 0.000377079
	+---------------- Step 1080000 ----- CPU = 10308.3812 (sec) ----------------
	+TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453
	+PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694
	+E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223
	+Volume = 10811.2744
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 0.956994 4.69121e-06
	- 2 104.52 0.000406561
	----------------- Step 1085000 ----- CPU = 16558.5149 (sec) ----------------
	-TotEng = -3188.6688 KinEng = 686.0369 Temp = 317.8883
	-PotEng = -3874.7056 E_bond = 0.7047 E_angle = 2.2440
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8570
	-E_coul = 27137.7288 E_long = -31756.2401 Press = 654.3998
	-Volume = 11050.8180
	+ 2 0.956923 9.00398e-06
	+ 2 104.52 0.00064614
	+---------------- Step 1085000 ----- CPU = 10356.5469 (sec) ----------------
	+TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003
	+PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558
	+E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086
	+Volume = 10942.8020
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 0.956998 4.98437e-06
	- 2 104.52 0.00057937
	----------------- Step 1090000 ----- CPU = 16631.3608 (sec) ----------------
	-TotEng = -3248.5602 KinEng = 644.8228 Temp = 298.7910
	-PotEng = -3893.3830 E_bond = 0.1589 E_angle = 0.6629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.1433
	-E_coul = 27182.7933 E_long = -31757.1415 Press = -1001.6654
	-Volume = 11198.8455
	+ 2 0.957015 9.99831e-06
	+ 2 104.52 0.00079144
	+---------------- Step 1090000 ----- CPU = 10405.3438 (sec) ----------------
	+TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439
	+PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316
	+E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393
	+Volume = 10760.8345
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 0.957023 7.19134e-06
	- 2 104.52 0.000513667
	----------------- Step 1095000 ----- CPU = 16701.4117 (sec) ----------------
	-TotEng = -3260.6276 KinEng = 666.7505 Temp = 308.9516
	-PotEng = -3927.3781 E_bond = 0.5176 E_angle = 0.7620
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5665
	-E_coul = 27161.8528 E_long = -31756.0770 Press = -1493.3292
	-Volume = 10991.4179
	+ 2 0.956978 6.74712e-06
	+ 2 104.52 0.000531637
	+---------------- Step 1095000 ----- CPU = 10453.9533 (sec) ----------------
	+TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512
	+PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717
	+E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235
	+Volume = 11084.4205
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 0.956932 1.74877e-05
	- 2 104.52 0.00180775
	----------------- Step 1100000 ----- CPU = 16769.9127 (sec) ----------------
	-TotEng = -3266.8057 KinEng = 659.7416 Temp = 305.7039
	-PotEng = -3926.5473 E_bond = 0.1236 E_angle = 0.5556
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4469
	-E_coul = 27099.4212 E_long = -31754.0947 Press = -34.5097
	-Volume = 10839.6587
	+ 2 0.956982 6.26517e-06
	+ 2 104.52 0.000503431
	+---------------- Step 1100000 ----- CPU = 10502.8028 (sec) ----------------
	+TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543
	+PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886
	+E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593
	+Volume = 10924.9932
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 0.957063 4.68599e-06
	- 2 104.52 0.000407714
	----------------- Step 1105000 ----- CPU = 16841.1203 (sec) ----------------
	-TotEng = -3274.5366 KinEng = 669.0269 Temp = 310.0064
	-PotEng = -3943.5635 E_bond = 1.0674 E_angle = 2.1714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 648.4603
	-E_coul = 27159.2401 E_long = -31754.5028 Press = -1837.0203
	-Volume = 10938.2272
	+ 2 0.957064 4.79551e-06
	+ 2 104.52 0.000412537
	+---------------- Step 1105000 ----- CPU = 10551.6186 (sec) ----------------
	+TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305
	+PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887
	+E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804
	+Volume = 11138.4748
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 0.956998 4.77547e-06
	- 2 104.52 0.000392641
	----------------- Step 1110000 ----- CPU = 16911.8394 (sec) ----------------
	-TotEng = -3376.3708 KinEng = 615.3841 Temp = 285.1500
	-PotEng = -3991.7549 E_bond = 0.2058 E_angle = 0.7253
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.3032
	-E_coul = 27063.7441 E_long = -31752.7334 Press = -1474.8566
	-Volume = 11016.3194
	+ 2 0.957019 1.21862e-05
	+ 2 104.52 0.00102545
	+---------------- Step 1110000 ----- CPU = 10599.6816 (sec) ----------------
	+TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219
	+PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326
	+E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546
	+Volume = 10987.2551
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 0.956937 4.68787e-06
	- 2 104.52 0.000372083
	----------------- Step 1115000 ----- CPU = 16999.8304 (sec) ----------------
	-TotEng = -3278.2769 KinEng = 667.5470 Temp = 309.3207
	-PotEng = -3945.8239 E_bond = 0.1139 E_angle = 0.3611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2843
	-E_coul = 27076.5571 E_long = -31755.1403 Press = -20.3866
	-Volume = 10992.1936
	+ 2 0.956964 1.0029e-05
	+ 2 104.52 0.000771968
	+---------------- Step 1115000 ----- CPU = 10647.4029 (sec) ----------------
	+TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988
	+PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818
	+E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557
	+Volume = 10885.9751
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 0.957041 1.09036e-05
	- 2 104.52 0.0010729
	----------------- Step 1120000 ----- CPU = 17092.6587 (sec) ----------------
	-TotEng = -3344.5400 KinEng = 628.9889 Temp = 291.4541
	-PotEng = -3973.5290 E_bond = 0.9120 E_angle = 0.3091
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6971
	-E_coul = 27043.7337 E_long = -31751.1809 Press = -34.2918
	-Volume = 10805.1734
	+ 2 0.957023 5.53463e-06
	+ 2 104.52 0.00057012
	+---------------- Step 1120000 ----- CPU = 10694.9783 (sec) ----------------
	+TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016
	+PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303
	+E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454
	+Volume = 10938.8927
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 0.956992 5.90669e-06
	- 2 104.52 0.000567908
	----------------- Step 1125000 ----- CPU = 17167.7338 (sec) ----------------
	-TotEng = -3292.9123 KinEng = 650.7709 Temp = 301.5472
	-PotEng = -3943.6831 E_bond = 0.0590 E_angle = 0.7065
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1739
	-E_coul = 27160.0160 E_long = -31755.6385 Press = -1557.5410
	-Volume = 10911.2063
	+ 2 0.956965 1.70423e-05
	+ 2 104.52 0.00179462
	+---------------- Step 1125000 ----- CPU = 10742.9751 (sec) ----------------
	+TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250
	+PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305
	+E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189
	+Volume = 10788.3673
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 0.95697 7.90032e-06
	- 2 104.52 0.000619182
	----------------- Step 1130000 ----- CPU = 17247.8680 (sec) ----------------
	-TotEng = -3268.0002 KinEng = 671.3310 Temp = 311.0741
	-PotEng = -3939.3311 E_bond = 0.1724 E_angle = 1.2878
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0236
	-E_coul = 27092.8446 E_long = -31754.6595 Press = -392.5283
	-Volume = 11092.4430
	+ 2 0.957066 8.64929e-06
	+ 2 104.52 0.000927621
	+---------------- Step 1130000 ----- CPU = 10788.5797 (sec) ----------------
	+TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831
	+PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240
	+E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907
	+Volume = 11074.0732
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 0.957067 5.69509e-06
	- 2 104.52 0.00055465
	----------------- Step 1135000 ----- CPU = 17329.3395 (sec) ----------------
	-TotEng = -3329.9947 KinEng = 656.9012 Temp = 304.3878
	-PotEng = -3986.8960 E_bond = 0.6190 E_angle = 1.7214
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9038
	-E_coul = 27080.8422 E_long = -31756.9823 Press = -1493.2450
	-Volume = 11036.6902
	+ 2 0.956973 5.57882e-06
	+ 2 104.52 0.000439029
	+---------------- Step 1135000 ----- CPU = 10835.0946 (sec) ----------------
	+TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259
	+PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613
	+E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673
	+Volume = 11153.7641
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 0.956961 5.93901e-06
	- 2 104.52 0.00045296
	----------------- Step 1140000 ----- CPU = 17413.7191 (sec) ----------------
	-TotEng = -3293.3903 KinEng = 648.7710 Temp = 300.6205
	-PotEng = -3942.1613 E_bond = 0.6161 E_angle = 0.6709
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6335
	-E_coul = 27096.8250 E_long = -31752.9068 Press = -719.4841
	-Volume = 11168.9969
	+ 2 0.957009 5.40343e-06
	+ 2 104.52 0.000550244
	+---------------- Step 1140000 ----- CPU = 10879.5791 (sec) ----------------
	+TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397
	+PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811
	+E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710
	+Volume = 10958.3611
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 0.957046 9.46799e-06
	- 2 104.52 0.000777126
	----------------- Step 1145000 ----- CPU = 17475.6617 (sec) ----------------
	-TotEng = -3320.5936 KinEng = 631.6484 Temp = 292.6864
	-PotEng = -3952.2420 E_bond = 0.4964 E_angle = 1.1338
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6587
	-E_coul = 27105.0108 E_long = -31757.5418 Press = -262.0261
	-Volume = 10699.8031
	+ 2 0.956954 5.20026e-06
	+ 2 104.52 0.000435727
	+---------------- Step 1145000 ----- CPU = 10924.8382 (sec) ----------------
	+TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424
	+PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693
	+E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390
	+Volume = 11074.6134
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 0.957007 1.65905e-05
	- 2 104.52 0.00153794
	----------------- Step 1150000 ----- CPU = 17536.3114 (sec) ----------------
	-TotEng = -3255.0744 KinEng = 662.6071 Temp = 307.0317
	-PotEng = -3917.6815 E_bond = 0.0270 E_angle = 1.2839
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5110
	-E_coul = 27109.4744 E_long = -31754.9777 Press = 21.1968
	-Volume = 10953.7151
	+ 2 0.957002 4.17316e-06
	+ 2 104.52 0.000383266
	+---------------- Step 1150000 ----- CPU = 10970.6786 (sec) ----------------
	+TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975
	+PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811
	+E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708
	+Volume = 11135.8485
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 0.957029 6.28745e-06
	- 2 104.52 0.000602746
	----------------- Step 1155000 ----- CPU = 17613.0146 (sec) ----------------
	-TotEng = -3316.0523 KinEng = 619.1779 Temp = 286.9080
	-PotEng = -3935.2302 E_bond = 0.6297 E_angle = 0.8622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4663
	-E_coul = 27056.1819 E_long = -31756.3703 Press = 732.7570
	-Volume = 10801.9268
	+ 2 0.95699 5.93228e-06
	+ 2 104.52 0.000430523
	+---------------- Step 1155000 ----- CPU = 11019.0452 (sec) ----------------
	+TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117
	+PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423
	+E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226
	+Volume = 10868.5446
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 0.956969 1.72188e-05
	- 2 104.52 0.000786558
	----------------- Step 1160000 ----- CPU = 17677.5345 (sec) ----------------
	-TotEng = -3351.8438 KinEng = 644.3549 Temp = 298.5742
	-PotEng = -3996.1987 E_bond = 0.0990 E_angle = 0.4849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8804
	-E_coul = 27021.3651 E_long = -31758.0281 Press = -575.9954
	-Volume = 11140.1113
	+ 2 0.957016 6.03668e-06
	+ 2 104.52 0.000542696
	+---------------- Step 1160000 ----- CPU = 11066.6152 (sec) ----------------
	+TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931
	+PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865
	+E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466
	+Volume = 11004.2712
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 0.957031 5.59817e-06
	- 2 104.52 0.000458284
	----------------- Step 1165000 ----- CPU = 17758.8993 (sec) ----------------
	-TotEng = -3297.4254 KinEng = 671.9721 Temp = 311.3711
	-PotEng = -3969.3975 E_bond = 0.0942 E_angle = 1.1778
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5009
	-E_coul = 26972.3860 E_long = -31754.5564 Press = 1718.6313
	-Volume = 10756.0974
	+ 2 0.956963 6.60872e-06
	+ 2 104.52 0.000451014
	+---------------- Step 1165000 ----- CPU = 11115.3722 (sec) ----------------
	+TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345
	+PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613
	+E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151
	+Volume = 10932.6713
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 0.957042 1.24791e-05
	- 2 104.52 0.000874564
	----------------- Step 1170000 ----- CPU = 17826.4866 (sec) ----------------
	-TotEng = -3252.7668 KinEng = 633.2371 Temp = 293.4226
	-PotEng = -3886.0039 E_bond = 0.0583 E_angle = 1.7874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5340
	-E_coul = 27177.5697 E_long = -31755.9533 Press = -894.4138
	-Volume = 11268.4022
	+ 2 0.956986 5.80098e-06
	+ 2 104.52 0.000405004
	+---------------- Step 1170000 ----- CPU = 11163.6377 (sec) ----------------
	+TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413
	+PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312
	+E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742
	+Volume = 11085.6621
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 0.956968 5.96506e-06
	- 2 104.52 0.000441192
	----------------- Step 1175000 ----- CPU = 17885.1101 (sec) ----------------
	-TotEng = -3356.6759 KinEng = 638.3639 Temp = 295.7981
	-PotEng = -3995.0398 E_bond = 1.1524 E_angle = 0.4782
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5102
	-E_coul = 26994.9913 E_long = -31753.1719 Press = 36.5095
	-Volume = 10830.2223
	+ 2 0.956982 1.01851e-05
	+ 2 104.52 0.000682708
	+---------------- Step 1175000 ----- CPU = 11212.5206 (sec) ----------------
	+TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598
	+PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086
	+E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814
	+Volume = 10979.4045
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 0.95699 4.4425e-06
	- 2 104.52 0.000378758
	----------------- Step 1180000 ----- CPU = 17964.5085 (sec) ----------------
	-TotEng = -3216.2760 KinEng = 665.1279 Temp = 308.1998
	-PotEng = -3881.4039 E_bond = 0.1968 E_angle = 2.4721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0578
	-E_coul = 27145.3824 E_long = -31751.5131 Press = -28.6881
	-Volume = 11067.6743
	+ 2 0.95694 5.48094e-06
	+ 2 104.52 0.000569811
	+---------------- Step 1180000 ----- CPU = 11260.7889 (sec) ----------------
	+TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771
	+PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445
	+E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921
	+Volume = 10989.5921
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 0.956949 5.31091e-06
	- 2 104.52 0.000443677
	----------------- Step 1185000 ----- CPU = 18045.7880 (sec) ----------------
	-TotEng = -3260.8429 KinEng = 627.0952 Temp = 290.5766
	-PotEng = -3887.9381 E_bond = 0.5004 E_angle = 0.2851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.9297
	-E_coul = 27202.3579 E_long = -31752.0112 Press = -1597.5599
	-Volume = 11148.7922
	+ 2 0.956941 6.88083e-06
	+ 2 104.52 0.00043724
	+---------------- Step 1185000 ----- CPU = 11309.3933 (sec) ----------------
	+TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163
	+PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499
	+E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758
	+Volume = 11157.8954
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 0.957001 6.96158e-06
	- 2 104.52 0.000796235
	----------------- Step 1190000 ----- CPU = 18106.0068 (sec) ----------------
	-TotEng = -3336.3734 KinEng = 630.3569 Temp = 292.0880
	-PotEng = -3966.7303 E_bond = 0.3754 E_angle = 1.4974
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7517
	-E_coul = 27049.7844 E_long = -31751.1392 Press = -696.2492
	-Volume = 11053.5998
	+ 2 0.957002 9.49271e-06
	+ 2 104.52 0.000891995
	+---------------- Step 1190000 ----- CPU = 11357.7555 (sec) ----------------
	+TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530
	+PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540
	+E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134
	+Volume = 10729.1626
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 0.957011 7.46919e-06
	- 2 104.52 0.000495509
	----------------- Step 1195000 ----- CPU = 18185.9633 (sec) ----------------
	-TotEng = -3264.9246 KinEng = 620.9726 Temp = 287.7395
	-PotEng = -3885.8972 E_bond = 0.0789 E_angle = 1.1235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9573
	-E_coul = 27179.4719 E_long = -31751.5287 Press = -465.1133
	-Volume = 11080.7586
	+ 2 0.956995 1.29384e-05
	+ 2 104.52 0.00066118
	+---------------- Step 1195000 ----- CPU = 11406.4190 (sec) ----------------
	+TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719
	+PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070
	+E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330
	+Volume = 10820.6752
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 0.957003 8.21219e-06
	- 2 104.52 0.000483773
	----------------- Step 1200000 ----- CPU = 18273.2951 (sec) ----------------
	-TotEng = -3407.9494 KinEng = 597.5375 Temp = 276.8805
	-PotEng = -4005.4870 E_bond = 0.0919 E_angle = 0.5185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4448
	-E_coul = 27020.5712 E_long = -31759.1134 Press = -191.0277
	-Volume = 10718.0959
	+ 2 0.957011 5.48293e-06
	+ 2 104.52 0.000559379
	+---------------- Step 1200000 ----- CPU = 11454.5018 (sec) ----------------
	+TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979
	+PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724
	+E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404
	+Volume = 10886.5672
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 0.956987 6.59369e-06
	- 2 104.52 0.000554426
	----------------- Step 1205000 ----- CPU = 18351.1281 (sec) ----------------
	-TotEng = -3240.1976 KinEng = 673.2876 Temp = 311.9807
	-PotEng = -3913.4852 E_bond = 0.3966 E_angle = 2.1352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2230
	-E_coul = 27004.7406 E_long = -31753.9805 Press = 2579.5975
	-Volume = 10801.5902
	+ 2 0.957018 9.45038e-06
	+ 2 104.52 0.00056812
	+---------------- Step 1205000 ----- CPU = 11501.6768 (sec) ----------------
	+TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213
	+PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628
	+E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128
	+Volume = 11208.5607
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 0.956933 1.00898e-05
	- 2 104.52 0.000647526
	----------------- Step 1210000 ----- CPU = 18431.1744 (sec) ----------------
	-TotEng = -3249.6660 KinEng = 683.5307 Temp = 316.7271
	-PotEng = -3933.1968 E_bond = 1.5213 E_angle = 2.1152
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6221
	-E_coul = 27076.7927 E_long = -31754.2480 Press = -126.6806
	-Volume = 11029.0081
	+ 2 0.957018 5.34461e-06
	+ 2 104.52 0.000654333
	+---------------- Step 1210000 ----- CPU = 11549.2417 (sec) ----------------
	+TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544
	+PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438
	+E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416
	+Volume = 11059.2455
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 0.956998 1.23432e-05
	- 2 104.52 0.000879943
	----------------- Step 1215000 ----- CPU = 18488.8001 (sec) ----------------
	-TotEng = -3353.2063 KinEng = 602.4668 Temp = 279.1646
	-PotEng = -3955.6731 E_bond = 0.9316 E_angle = 2.0851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0385
	-E_coul = 27070.2796 E_long = -31753.0079 Press = -938.3396
	-Volume = 11172.0333
	+ 2 0.957 6.08372e-06
	+ 2 104.52 0.000506682
	+---------------- Step 1215000 ----- CPU = 11597.3461 (sec) ----------------
	+TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268
	+PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498
	+E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829
	+Volume = 10997.8293
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 0.956987 4.57605e-06
	- 2 104.52 0.000389575
	----------------- Step 1220000 ----- CPU = 18562.2617 (sec) ----------------
	-TotEng = -3298.2266 KinEng = 632.6438 Temp = 293.1476
	-PotEng = -3930.8704 E_bond = 1.4122 E_angle = 1.5780
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8851
	-E_coul = 27073.3148 E_long = -31755.0605 Press = 41.8388
	-Volume = 10940.3025
	+ 2 0.957009 1.7927e-05
	+ 2 104.52 0.00199647
	+---------------- Step 1220000 ----- CPU = 11644.9881 (sec) ----------------
	+TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483
	+PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181
	+E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904
	+Volume = 10868.1573
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 0.956976 7.82026e-06
	- 2 104.52 0.000552707
	----------------- Step 1225000 ----- CPU = 18642.4076 (sec) ----------------
	-TotEng = -3329.5779 KinEng = 653.2188 Temp = 302.6815
	-PotEng = -3982.7967 E_bond = 0.4127 E_angle = 0.3719
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6218
	-E_coul = 27003.0139 E_long = -31754.2170 Press = 190.0067
	-Volume = 10897.5663
	+ 2 0.957063 1.13324e-05
	+ 2 104.52 0.00108244
	+---------------- Step 1225000 ----- CPU = 11693.5312 (sec) ----------------
	+TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544
	+PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028
	+E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590
	+Volume = 11099.2593
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 0.956996 7.62989e-06
	- 2 104.52 0.000583377
	----------------- Step 1230000 ----- CPU = 18735.9986 (sec) ----------------
	-TotEng = -3253.5566 KinEng = 646.8550 Temp = 299.7326
	-PotEng = -3900.4115 E_bond = 0.1383 E_angle = 1.5039
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.2343
	-E_coul = 27187.4732 E_long = -31753.7613 Press = -1126.9666
	-Volume = 10936.5812
	+ 2 0.957054 1.08964e-05
	+ 2 104.52 0.000617789
	+---------------- Step 1230000 ----- CPU = 11741.6357 (sec) ----------------
	+TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485
	+PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138
	+E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460
	+Volume = 11024.1902
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 0.957029 9.13399e-06
	- 2 104.52 0.000679658
	----------------- Step 1235000 ----- CPU = 18809.6844 (sec) ----------------
	-TotEng = -3331.9974 KinEng = 639.0371 Temp = 296.1101
	-PotEng = -3971.0345 E_bond = 0.5216 E_angle = 1.6443
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7843
	-E_coul = 27084.5053 E_long = -31756.4900 Press = -1283.2101
	-Volume = 11157.4114
	+ 2 0.957032 1.09662e-05
	+ 2 104.52 0.000802951
	+---------------- Step 1235000 ----- CPU = 11788.6186 (sec) ----------------
	+TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831
	+PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388
	+E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987
	+Volume = 11031.7368
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 0.957058 7.08601e-06
	- 2 104.52 0.000443093
	----------------- Step 1240000 ----- CPU = 18888.5578 (sec) ----------------
	-TotEng = -3327.7423 KinEng = 663.7326 Temp = 307.5532
	-PotEng = -3991.4749 E_bond = 0.3317 E_angle = 1.5457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1825
	-E_coul = 26965.8394 E_long = -31753.3743 Press = 1264.5509
	-Volume = 10654.1693
	+ 2 0.95697 8.02493e-06
	+ 2 104.52 0.00060389
	+---------------- Step 1240000 ----- CPU = 11835.9731 (sec) ----------------
	+TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228
	+PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121
	+E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787
	+Volume = 11052.8826
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 0.957065 4.78823e-06
	- 2 104.52 0.00053402
	----------------- Step 1245000 ----- CPU = 18962.0075 (sec) ----------------
	-TotEng = -3339.2090 KinEng = 640.3552 Temp = 296.7209
	-PotEng = -3979.5642 E_bond = 1.0266 E_angle = 1.1308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6426
	-E_coul = 27033.5567 E_long = -31755.9209 Press = -404.7698
	-Volume = 10988.3259
	+ 2 0.957058 1.01788e-05
	+ 2 104.52 0.000835979
	+---------------- Step 1245000 ----- CPU = 11884.2758 (sec) ----------------
	+TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990
	+PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801
	+E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658
	+Volume = 11136.8428
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 0.957005 5.50998e-06
	- 2 104.52 0.000460915
	----------------- Step 1250000 ----- CPU = 19048.4386 (sec) ----------------
	-TotEng = -3261.7553 KinEng = 656.0438 Temp = 303.9905
	-PotEng = -3917.7991 E_bond = 0.1961 E_angle = 0.4084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9937
	-E_coul = 27102.9689 E_long = -31756.3662 Press = 490.3552
	-Volume = 10732.3733
	+ 2 0.956988 5.79261e-06
	+ 2 104.52 0.000518531
	+---------------- Step 1250000 ----- CPU = 11932.9312 (sec) ----------------
	+TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691
	+PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668
	+E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644
	+Volume = 10803.7804
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 0.95699 6.98524e-06
	- 2 104.52 0.000558519
	----------------- Step 1255000 ----- CPU = 19135.2748 (sec) ----------------
	-TotEng = -3351.1598 KinEng = 635.1857 Temp = 294.3255
	-PotEng = -3986.3455 E_bond = 0.1455 E_angle = 0.7381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4915
	-E_coul = 27043.3013 E_long = -31756.0219 Press = -527.2702
	-Volume = 10880.8155
	+ 2 0.95705 5.59268e-06
	+ 2 104.52 0.000466059
	+---------------- Step 1255000 ----- CPU = 11979.7690 (sec) ----------------
	+TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294
	+PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654
	+E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581
	+Volume = 10927.2470
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 0.95706 1.11545e-05
	- 2 104.52 0.000725988
	----------------- Step 1260000 ----- CPU = 19214.1870 (sec) ----------------
	-TotEng = -3238.3160 KinEng = 701.8838 Temp = 325.2313
	-PotEng = -3940.1998 E_bond = 0.4500 E_angle = 0.8931
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4708
	-E_coul = 27080.0943 E_long = -31753.1080 Press = 76.0465
	-Volume = 10907.3696
	+ 2 0.956963 6.06932e-06
	+ 2 104.52 0.00057979
	+---------------- Step 1260000 ----- CPU = 12025.2228 (sec) ----------------
	+TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329
	+PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445
	+E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132
	+Volume = 10982.1288
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 0.956947 9.63636e-06
	- 2 104.52 0.000604336
	----------------- Step 1265000 ----- CPU = 19293.0844 (sec) ----------------
	-TotEng = -3323.2330 KinEng = 597.8121 Temp = 277.0077
	-PotEng = -3921.0451 E_bond = 0.5035 E_angle = 0.7033
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3113
	-E_coul = 27116.0626 E_long = -31755.6256 Press = -161.4859
	-Volume = 10993.4023
	+ 2 0.957027 1.46188e-05
	+ 2 104.52 0.00179072
	+---------------- Step 1265000 ----- CPU = 12071.3466 (sec) ----------------
	+TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048
	+PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218
	+E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400
	+Volume = 10933.2709
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 0.957031 8.21312e-06
	- 2 104.52 0.000654863
	----------------- Step 1270000 ----- CPU = 19378.5279 (sec) ----------------
	-TotEng = -3316.3894 KinEng = 636.2758 Temp = 294.8306
	-PotEng = -3952.6653 E_bond = 0.6220 E_angle = 1.6105
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5467
	-E_coul = 27033.7561 E_long = -31755.2006 Press = 603.4634
	-Volume = 10724.3446
	+ 2 0.957026 5.40867e-06
	+ 2 104.52 0.000436782
	+---------------- Step 1270000 ----- CPU = 12116.4083 (sec) ----------------
	+TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816
	+PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011
	+E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928
	+Volume = 10902.2295
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 0.95701 1.75323e-05
	- 2 104.52 0.000923638
	----------------- Step 1275000 ----- CPU = 19442.4367 (sec) ----------------
	-TotEng = -3260.5148 KinEng = 671.9736 Temp = 311.3718
	-PotEng = -3932.4884 E_bond = 0.2868 E_angle = 0.6839
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6310
	-E_coul = 27130.9832 E_long = -31755.0734 Press = -922.5178
	-Volume = 11104.7194
	+ 2 0.95703 9.83282e-06
	+ 2 104.52 0.000909242
	+---------------- Step 1275000 ----- CPU = 12161.8469 (sec) ----------------
	+TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062
	+PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829
	+E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808
	+Volume = 11232.0891
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 0.95694 9.36825e-06
	- 2 104.52 0.000884785
	----------------- Step 1280000 ----- CPU = 19522.3500 (sec) ----------------
	-TotEng = -3308.7028 KinEng = 656.8870 Temp = 304.3812
	-PotEng = -3965.5898 E_bond = 0.1999 E_angle = 1.5935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4137
	-E_coul = 27093.2139 E_long = -31754.0108 Press = -1133.2948
	-Volume = 11025.5805
	+ 2 0.957007 6.8669e-06
	+ 2 104.52 0.00054498
	+---------------- Step 1280000 ----- CPU = 12210.3944 (sec) ----------------
	+TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293
	+PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528
	+E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252
	+Volume = 11057.1374
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 0.957042 5.30086e-06
	- 2 104.52 0.000519543
	----------------- Step 1285000 ----- CPU = 19591.1395 (sec) ----------------
	-TotEng = -3299.0333 KinEng = 654.3056 Temp = 303.1850
	-PotEng = -3953.3389 E_bond = 0.1229 E_angle = 1.3466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0785
	-E_coul = 27087.4311 E_long = -31753.3181 Press = -876.9755
	-Volume = 11166.2898
	+ 2 0.957024 7.01771e-06
	+ 2 104.52 0.000412726
	+---------------- Step 1285000 ----- CPU = 12258.5571 (sec) ----------------
	+TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318
	+PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881
	+E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496
	+Volume = 10724.9517
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 0.957009 9.66136e-06
	- 2 104.52 0.00105301
	----------------- Step 1290000 ----- CPU = 19672.2723 (sec) ----------------
	-TotEng = -3219.1934 KinEng = 678.3657 Temp = 314.3337
	-PotEng = -3897.5591 E_bond = 0.4162 E_angle = 1.2199
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8906
	-E_coul = 27161.6347 E_long = -31751.7204 Press = -293.4389
	-Volume = 11003.5521
	+ 2 0.957013 1.16119e-05
	+ 2 104.52 0.000653249
	+---------------- Step 1290000 ----- CPU = 12306.9580 (sec) ----------------
	+TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700
	+PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414
	+E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173
	+Volume = 10942.7850
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 0.957044 1.65216e-05
	- 2 104.52 0.00127567
	----------------- Step 1295000 ----- CPU = 19721.6918 (sec) ----------------
	-TotEng = -3318.8982 KinEng = 645.3185 Temp = 299.0207
	-PotEng = -3964.2166 E_bond = 0.1898 E_angle = 1.5525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6830
	-E_coul = 27035.6913 E_long = -31755.3333 Press = 296.1350
	-Volume = 10987.8638
	+ 2 0.956995 9.92786e-06
	+ 2 104.52 0.00082956
	+---------------- Step 1295000 ----- CPU = 12355.9782 (sec) ----------------
	+TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198
	+PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307
	+E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833
	+Volume = 10943.2692
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 0.957061 1.08888e-05
	- 2 104.52 0.000763644
	----------------- Step 1300000 ----- CPU = 19810.0677 (sec) ----------------
	-TotEng = -3291.5842 KinEng = 668.2788 Temp = 309.6598
	-PotEng = -3959.8629 E_bond = 0.0172 E_angle = 0.6696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0466
	-E_coul = 27074.9677 E_long = -31756.5640 Press = -524.0952
	-Volume = 11038.5841
	+ 2 0.956973 4.6874e-06
	+ 2 104.52 0.000436941
	+---------------- Step 1300000 ----- CPU = 12404.2198 (sec) ----------------
	+TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857
	+PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142
	+E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210
	+Volume = 11117.9012
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 0.957009 1.50464e-05
	- 2 104.52 0.00145147
	----------------- Step 1305000 ----- CPU = 19885.2385 (sec) ----------------
	-TotEng = -3290.4713 KinEng = 668.2814 Temp = 309.6610
	-PotEng = -3958.7527 E_bond = 0.1041 E_angle = 0.8685
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6943
	-E_coul = 27017.7996 E_long = -31755.2192 Press = 968.7499
	-Volume = 10719.2296
	+ 2 0.956991 4.92693e-06
	+ 2 104.52 0.000348076
	+---------------- Step 1305000 ----- CPU = 12452.1767 (sec) ----------------
	+TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242
	+PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332
	+E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614
	+Volume = 10939.3429
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 0.95697 1.19517e-05
	- 2 104.52 0.000780931
	----------------- Step 1310000 ----- CPU = 19970.7853 (sec) ----------------
	-TotEng = -3286.6720 KinEng = 617.9685 Temp = 286.3475
	-PotEng = -3904.6404 E_bond = 0.5159 E_angle = 1.1439
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6695
	-E_coul = 27108.4226 E_long = -31753.3922 Press = 368.7203
	-Volume = 10929.7063
	+ 2 0.956953 6.42255e-06
	+ 2 104.52 0.000533813
	+---------------- Step 1310000 ----- CPU = 12500.6247 (sec) ----------------
	+TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018
	+PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819
	+E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026
	+Volume = 10938.2340
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 0.957037 6.66116e-06
	- 2 104.52 0.00046904
	----------------- Step 1315000 ----- CPU = 20059.4936 (sec) ----------------
	-TotEng = -3304.0291 KinEng = 657.8211 Temp = 304.8140
	-PotEng = -3961.8502 E_bond = 0.3217 E_angle = 1.8142
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9527
	-E_coul = 27011.0060 E_long = -31753.9449 Press = 388.6480
	-Volume = 11090.0446
	+ 2 0.956971 6.79866e-06
	+ 2 104.52 0.000572809
	+---------------- Step 1315000 ----- CPU = 12549.3834 (sec) ----------------
	+TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212
	+PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343
	+E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525
	+Volume = 10725.1472
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 0.957022 5.24744e-06
	- 2 104.52 0.000425063
	----------------- Step 1320000 ----- CPU = 20128.2399 (sec) ----------------
	-TotEng = -3319.7311 KinEng = 638.8894 Temp = 296.0416
	-PotEng = -3958.6205 E_bond = 0.3966 E_angle = 2.3494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1194
	-E_coul = 27063.1089 E_long = -31751.5947 Press = -895.0564
	-Volume = 11272.1172
	+ 2 0.957051 4.69868e-06
	+ 2 104.52 0.000373764
	+---------------- Step 1320000 ----- CPU = 12597.7829 (sec) ----------------
	+TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631
	+PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367
	+E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822
	+Volume = 10880.1362
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 0.956993 6.28282e-06
	- 2 104.52 0.000492955
	----------------- Step 1325000 ----- CPU = 20194.1971 (sec) ----------------
	-TotEng = -3235.7489 KinEng = 631.9993 Temp = 292.8490
	-PotEng = -3867.7481 E_bond = 0.3749 E_angle = 1.7906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7900
	-E_coul = 27187.4343 E_long = -31754.1381 Press = -429.5858
	-Volume = 11289.7035
	+ 2 0.956938 5.92419e-06
	+ 2 104.52 0.000416431
	+---------------- Step 1325000 ----- CPU = 12646.8063 (sec) ----------------
	+TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657
	+PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277
	+E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047
	+Volume = 11141.2945
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 0.957016 8.57828e-06
	- 2 104.52 0.000848767
	----------------- Step 1330000 ----- CPU = 20282.7217 (sec) ----------------
	-TotEng = -3293.3882 KinEng = 641.4460 Temp = 297.2263
	-PotEng = -3934.8343 E_bond = 0.4891 E_angle = 2.5970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0542
	-E_coul = 27027.8523 E_long = -31755.8268 Press = 915.4918
	-Volume = 11068.9075
	+ 2 0.957057 7.78262e-06
	+ 2 104.52 0.00069289
	+---------------- Step 1330000 ----- CPU = 12694.8688 (sec) ----------------
	+TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205
	+PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176
	+E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377
	+Volume = 11148.0452
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 0.957038 7.11791e-06
	- 2 104.52 0.000505601
	----------------- Step 1335000 ----- CPU = 20379.5489 (sec) ----------------
	-TotEng = -3296.3729 KinEng = 688.1729 Temp = 318.8781
	-PotEng = -3984.5459 E_bond = 1.4428 E_angle = 0.6803
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9856
	-E_coul = 26986.0591 E_long = -31757.7137 Press = 464.0345
	-Volume = 10801.8815
	+ 2 0.956978 5.74875e-06
	+ 2 104.52 0.00054468
	+---------------- Step 1335000 ----- CPU = 12742.9059 (sec) ----------------
	+TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999
	+PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451
	+E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349
	+Volume = 11263.4825
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 0.957005 5.53234e-06
	- 2 104.52 0.000493788
	----------------- Step 1340000 ----- CPU = 20460.9712 (sec) ----------------
	-TotEng = -3305.0708 KinEng = 645.4547 Temp = 299.0838
	-PotEng = -3950.5255 E_bond = 0.1656 E_angle = 0.8413
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7567
	-E_coul = 27068.9575 E_long = -31754.2466 Press = 50.4153
	-Volume = 11024.3821
	+ 2 0.957025 8.93664e-06
	+ 2 104.52 0.000726453
	+---------------- Step 1340000 ----- CPU = 12791.5116 (sec) ----------------
	+TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609
	+PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783
	+E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471
	+Volume = 11256.3313
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 0.957006 5.31372e-06
	- 2 104.52 0.000373056
	----------------- Step 1345000 ----- CPU = 20542.7981 (sec) ----------------
	-TotEng = -3315.9104 KinEng = 641.9061 Temp = 297.4395
	-PotEng = -3957.8165 E_bond = 0.0898 E_angle = 1.3459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5360
	-E_coul = 27055.7790 E_long = -31752.5671 Press = -227.1799
	-Volume = 11133.1074
	+ 2 0.957012 6.19211e-06
	+ 2 104.52 0.000440176
	+---------------- Step 1345000 ----- CPU = 12839.6361 (sec) ----------------
	+TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035
	+PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998
	+E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150
	+Volume = 10722.9487
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 0.956992 8.7239e-06
	- 2 104.52 0.000782443
	----------------- Step 1350000 ----- CPU = 20614.3959 (sec) ----------------
	-TotEng = -3348.4747 KinEng = 639.6404 Temp = 296.3896
	-PotEng = -3988.1151 E_bond = 0.5933 E_angle = 2.1189
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7337
	-E_coul = 27014.3470 E_long = -31754.9080 Press = -121.9562
	-Volume = 10942.8586
	+ 2 0.957001 5.8236e-06
	+ 2 104.52 0.000570457
	+---------------- Step 1350000 ----- CPU = 12888.1129 (sec) ----------------
	+TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903
	+PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452
	+E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467
	+Volume = 10814.6954
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 0.956989 5.58101e-06
	- 2 104.52 0.000488496
	----------------- Step 1355000 ----- CPU = 20699.8222 (sec) ----------------
	-TotEng = -3338.2670 KinEng = 625.1111 Temp = 289.6572
	-PotEng = -3963.3781 E_bond = 0.4736 E_angle = 2.4057
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7516
	-E_coul = 27015.4001 E_long = -31752.4090 Press = 210.8906
	-Volume = 10987.1266
	+ 2 0.956981 5.96231e-06
	+ 2 104.52 0.000477959
	+---------------- Step 1355000 ----- CPU = 12936.7819 (sec) ----------------
	+TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056
	+PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849
	+E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587
	+Volume = 10840.4073
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 0.956973 6.43221e-06
	- 2 104.52 0.000415847
	----------------- Step 1360000 ----- CPU = 20769.9804 (sec) ----------------
	-TotEng = -3337.5568 KinEng = 649.9425 Temp = 301.1633
	-PotEng = -3987.4993 E_bond = 1.5972 E_angle = 3.0874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0165
	-E_coul = 27014.7450 E_long = -31756.9454 Press = -147.9478
	-Volume = 11005.6379
	+ 2 0.957014 4.88977e-06
	+ 2 104.52 0.000490157
	+---------------- Step 1360000 ----- CPU = 12984.4350 (sec) ----------------
	+TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874
	+PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816
	+E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608
	+Volume = 11000.7866
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 0.956978 6.2284e-06
	- 2 104.52 0.000609831
	----------------- Step 1365000 ----- CPU = 20855.9647 (sec) ----------------
	-TotEng = -3292.6780 KinEng = 681.7546 Temp = 315.9041
	-PotEng = -3974.4326 E_bond = 2.0712 E_angle = 1.0243
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0958
	-E_coul = 26999.5843 E_long = -31754.2082 Press = 1011.8144
	-Volume = 10771.2427
	+ 2 0.95697 7.64255e-06
	+ 2 104.52 0.000478675
	+---------------- Step 1365000 ----- CPU = 13032.3100 (sec) ----------------
	+TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638
	+PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289
	+E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480
	+Volume = 10929.4034
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 0.956992 9.8289e-06
	- 2 104.52 0.000615702
	----------------- Step 1370000 ----- CPU = 20934.5705 (sec) ----------------
	-TotEng = -3302.5821 KinEng = 626.4992 Temp = 290.3004
	-PotEng = -3929.0813 E_bond = 0.2064 E_angle = 3.9737
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5971
	-E_coul = 27068.2707 E_long = -31756.1292 Press = 623.7183
	-Volume = 10926.4614
	+ 2 0.957042 5.41851e-06
	+ 2 104.52 0.000533204
	+---------------- Step 1370000 ----- CPU = 13079.7775 (sec) ----------------
	+TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312
	+PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102
	+E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397
	+Volume = 11032.9057
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 0.957038 5.11262e-06
	- 2 104.52 0.00055952
	----------------- Step 1375000 ----- CPU = 21023.0178 (sec) ----------------
	-TotEng = -3324.6149 KinEng = 666.5801 Temp = 308.8727
	-PotEng = -3991.1950 E_bond = 0.4685 E_angle = 3.9966
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1790
	-E_coul = 27005.3620 E_long = -31754.2012 Press = -69.2651
	-Volume = 10956.7564
	+ 2 0.956989 7.11901e-06
	+ 2 104.52 0.000499433
	+---------------- Step 1375000 ----- CPU = 13127.2863 (sec) ----------------
	+TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587
	+PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334
	+E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428
	+Volume = 10846.9960
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 0.95699 7.39479e-06
	- 2 104.52 0.000736214
	----------------- Step 1380000 ----- CPU = 21088.1912 (sec) ----------------
	-TotEng = -3280.8406 KinEng = 675.8348 Temp = 313.1610
	-PotEng = -3956.6753 E_bond = 0.6437 E_angle = 1.2730
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6481
	-E_coul = 27043.5746 E_long = -31752.8148 Press = 6.0108
	-Volume = 11075.9009
	+ 2 0.956968 4.38697e-06
	+ 2 104.52 0.000458355
	+---------------- Step 1380000 ----- CPU = 13172.2314 (sec) ----------------
	+TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375
	+PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400
	+E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416
	+Volume = 11018.1428
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 0.957013 5.09841e-06
	- 2 104.52 0.000417195
	----------------- Step 1385000 ----- CPU = 21168.1037 (sec) ----------------
	-TotEng = -3256.8729 KinEng = 652.0513 Temp = 302.1405
	-PotEng = -3908.9242 E_bond = 1.4912 E_angle = 1.5023
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1036
	-E_coul = 27118.0927 E_long = -31756.1140 Press = -94.9945
	-Volume = 11030.4126
	+ 2 0.957003 9.66672e-06
	+ 2 104.52 0.000478762
	+---------------- Step 1385000 ----- CPU = 13217.1854 (sec) ----------------
	+TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952
	+PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636
	+E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439
	+Volume = 10812.3981
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 0.957027 4.99921e-06
	- 2 104.52 0.000367656
	----------------- Step 1390000 ----- CPU = 21252.7054 (sec) ----------------
	-TotEng = -3311.8272 KinEng = 670.0777 Temp = 310.4934
	-PotEng = -3981.9049 E_bond = 0.2277 E_angle = 0.3588
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5666
	-E_coul = 27078.9123 E_long = -31750.9704 Press = -1477.6819
	-Volume = 11101.1676
	+ 2 0.957002 5.43526e-06
	+ 2 104.52 0.000390601
	+---------------- Step 1390000 ----- CPU = 13262.2153 (sec) ----------------
	+TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753
	+PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859
	+E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647
	+Volume = 11205.8296
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 0.95701 1.86116e-05
	- 2 104.52 0.0013889
	----------------- Step 1395000 ----- CPU = 21322.8661 (sec) ----------------
	-TotEng = -3310.0037 KinEng = 648.7101 Temp = 300.5923
	-PotEng = -3958.7139 E_bond = 1.4034 E_angle = 1.2211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2064
	-E_coul = 27040.7273 E_long = -31756.2720 Press = 567.4171
	-Volume = 10573.3032
	+ 2 0.957025 7.50791e-06
	+ 2 104.52 0.000713995
	+---------------- Step 1395000 ----- CPU = 13307.5238 (sec) ----------------
	+TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571
	+PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119
	+E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176
	+Volume = 11045.7264
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 0.957044 5.52344e-06
	- 2 104.52 0.000541324
	----------------- Step 1400000 ----- CPU = 21381.1227 (sec) ----------------
	-TotEng = -3308.0695 KinEng = 656.0068 Temp = 303.9733
	-PotEng = -3964.0763 E_bond = 0.6848 E_angle = 1.8054
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5517
	-E_coul = 27018.4788 E_long = -31756.5970 Press = 858.2829
	-Volume = 10772.6192
	+ 2 0.957018 9.77279e-06
	+ 2 104.52 0.000636464
	+---------------- Step 1400000 ----- CPU = 13352.0606 (sec) ----------------
	+TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716
	+PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410
	+E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653
	+Volume = 11041.9762
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 0.956992 1.29523e-05
	- 2 104.52 0.00171102
	----------------- Step 1405000 ----- CPU = 21457.2338 (sec) ----------------
	-TotEng = -3265.7866 KinEng = 680.7157 Temp = 315.4227
	-PotEng = -3946.5024 E_bond = 0.0925 E_angle = 1.6211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3059
	-E_coul = 27065.3652 E_long = -31754.8871 Press = 87.7715
	-Volume = 10895.1386
	+ 2 0.957005 4.85648e-06
	+ 2 104.52 0.000418995
	+---------------- Step 1405000 ----- CPU = 13398.5636 (sec) ----------------
	+TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151
	+PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002
	+E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913
	+Volume = 11281.7489
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 0.956959 1.61611e-05
	- 2 104.52 0.00104171
	----------------- Step 1410000 ----- CPU = 21529.2429 (sec) ----------------
	-TotEng = -3286.6296 KinEng = 605.7618 Temp = 280.6914
	-PotEng = -3892.3914 E_bond = 1.4074 E_angle = 0.9334
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1582
	-E_coul = 27130.1503 E_long = -31753.0407 Press = -248.4827
	-Volume = 11122.4455
	+ 2 0.956992 1.14012e-05
	+ 2 104.52 0.000740056
	+---------------- Step 1410000 ----- CPU = 13445.5554 (sec) ----------------
	+TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949
	+PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595
	+E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164
	+Volume = 11039.2891
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 0.956962 9.67178e-06
	- 2 104.52 0.000560617
	----------------- Step 1415000 ----- CPU = 21600.6497 (sec) ----------------
	-TotEng = -3268.4502 KinEng = 650.8452 Temp = 301.5816
	-PotEng = -3919.2953 E_bond = 1.2752 E_angle = 0.8939
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2935
	-E_coul = 27074.8075 E_long = -31753.5656 Press = 678.4507
	-Volume = 11037.4099
	+ 2 0.957047 5.36912e-06
	+ 2 104.52 0.000483205
	+---------------- Step 1415000 ----- CPU = 13493.3521 (sec) ----------------
	+TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731
	+PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524
	+E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779
	+Volume = 11030.3637
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 0.956964 9.01472e-06
	- 2 104.52 0.000528824
	----------------- Step 1420000 ----- CPU = 21671.4716 (sec) ----------------
	-TotEng = -3265.0428 KinEng = 644.4780 Temp = 298.6312
	-PotEng = -3909.5208 E_bond = 1.1018 E_angle = 1.7776
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9316
	-E_coul = 27085.8644 E_long = -31753.1963 Press = 577.1056
	-Volume = 10898.9469
	+ 2 0.957015 5.63142e-06
	+ 2 104.52 0.000473091
	+---------------- Step 1420000 ----- CPU = 13541.6223 (sec) ----------------
	+TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334
	+PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679
	+E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678
	+Volume = 10908.9714
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 0.956978 8.02944e-06
	- 2 104.52 0.000756432
	----------------- Step 1425000 ----- CPU = 21743.1919 (sec) ----------------
	-TotEng = -3261.2158 KinEng = 652.3683 Temp = 302.2873
	-PotEng = -3913.5841 E_bond = 0.4789 E_angle = 0.9522
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0895
	-E_coul = 27156.2981 E_long = -31751.4028 Press = -1157.3812
	-Volume = 11185.4957
	+ 2 0.957003 9.15187e-06
	+ 2 104.52 0.000690114
	+---------------- Step 1425000 ----- CPU = 13590.0504 (sec) ----------------
	+TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625
	+PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917
	+E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007
	+Volume = 11009.6731
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 0.95702 9.41022e-06
	- 2 104.52 0.000637517
	----------------- Step 1430000 ----- CPU = 21821.6488 (sec) ----------------
	-TotEng = -3299.0400 KinEng = 638.8119 Temp = 296.0058
	-PotEng = -3937.8520 E_bond = 0.3273 E_angle = 0.5644
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4626
	-E_coul = 27067.6247 E_long = -31758.8309 Press = 408.5648
	-Volume = 10994.6554
	+ 2 0.956994 1.66992e-05
	+ 2 104.52 0.00151708
	+---------------- Step 1430000 ----- CPU = 13638.9314 (sec) ----------------
	+TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238
	+PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114
	+E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523
	+Volume = 10940.1839
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 0.957004 1.0978e-05
	- 2 104.52 0.000678426
	----------------- Step 1435000 ----- CPU = 21909.0370 (sec) ----------------
	-TotEng = -3281.9345 KinEng = 658.5416 Temp = 305.1479
	-PotEng = -3940.4760 E_bond = 0.5321 E_angle = 0.8930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2585
	-E_coul = 27088.2358 E_long = -31756.3954 Press = -389.6955
	-Volume = 11025.5934
	+ 2 0.956991 5.23626e-06
	+ 2 104.52 0.000453108
	+---------------- Step 1435000 ----- CPU = 13688.0529 (sec) ----------------
	+TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428
	+PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453
	+E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791
	+Volume = 11001.2438
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 0.956965 5.24168e-06
	- 2 104.52 0.000420114
	----------------- Step 1440000 ----- CPU = 21984.1909 (sec) ----------------
	-TotEng = -3268.7741 KinEng = 662.6549 Temp = 307.0538
	-PotEng = -3931.4290 E_bond = 0.0638 E_angle = 1.0056
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3673
	-E_coul = 27049.2756 E_long = -31753.1414 Press = 1164.7258
	-Volume = 10768.3676
	+ 2 0.956978 1.30459e-05
	+ 2 104.52 0.000946905
	+---------------- Step 1440000 ----- CPU = 13736.7194 (sec) ----------------
	+TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378
	+PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577
	+E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625
	+Volume = 10879.2632
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 0.956998 4.7187e-06
	- 2 104.52 0.000375504
	----------------- Step 1445000 ----- CPU = 22065.0656 (sec) ----------------
	-TotEng = -3262.6685 KinEng = 665.7773 Temp = 308.5007
	-PotEng = -3928.4458 E_bond = 0.1096 E_angle = 1.1820
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7135
	-E_coul = 27109.1159 E_long = -31755.5668 Press = -70.3937
	-Volume = 10921.9228
	+ 2 0.956977 8.38314e-06
	+ 2 104.52 0.000620907
	+---------------- Step 1445000 ----- CPU = 13786.1259 (sec) ----------------
	+TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360
	+PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231
	+E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324
	+Volume = 10884.0260
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 0.95701 5.27998e-06
	- 2 104.52 0.000422518
	----------------- Step 1450000 ----- CPU = 22137.2481 (sec) ----------------
	-TotEng = -3326.0673 KinEng = 622.1171 Temp = 288.2699
	-PotEng = -3948.1843 E_bond = 0.6193 E_angle = 0.9881
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9251
	-E_coul = 27029.6770 E_long = -31754.3938 Press = 872.6034
	-Volume = 11034.7807
	+ 2 0.956978 1.56448e-05
	+ 2 104.52 0.00165559
	+---------------- Step 1450000 ----- CPU = 13835.1056 (sec) ----------------
	+TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996
	+PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453
	+E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861
	+Volume = 11107.8722
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 0.957012 5.6901e-06
	- 2 104.52 0.000439984
	----------------- Step 1455000 ----- CPU = 22203.5655 (sec) ----------------
	-TotEng = -3292.7015 KinEng = 681.0847 Temp = 315.5936
	-PotEng = -3973.7862 E_bond = 0.8228 E_angle = 1.2691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0131
	-E_coul = 27052.1145 E_long = -31753.0057 Press = -362.5164
	-Volume = 10926.7470
	+ 2 0.956954 7.56904e-06
	+ 2 104.52 0.000430862
	+---------------- Step 1455000 ----- CPU = 13883.5079 (sec) ----------------
	+TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330
	+PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970
	+E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406
	+Volume = 10934.3812
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 0.957083 7.24041e-06
	- 2 104.52 0.000616276
	----------------- Step 1460000 ----- CPU = 22269.9820 (sec) ----------------
	-TotEng = -3272.2260 KinEng = 634.9521 Temp = 294.2172
	-PotEng = -3907.1780 E_bond = 0.2219 E_angle = 1.5503
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7960
	-E_coul = 27124.3712 E_long = -31755.1174 Press = 58.8402
	-Volume = 10914.1551
	+ 2 0.957067 6.95348e-06
	+ 2 104.52 0.000449485
	+---------------- Step 1460000 ----- CPU = 13931.6727 (sec) ----------------
	+TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071
	+PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263
	+E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719
	+Volume = 11140.1905
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 0.957016 1.08047e-05
	- 2 104.52 0.000858727
	----------------- Step 1465000 ----- CPU = 22340.8573 (sec) ----------------
	-TotEng = -3292.7563 KinEng = 637.8382 Temp = 295.5546
	-PotEng = -3930.5945 E_bond = 0.5471 E_angle = 3.5609
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4176
	-E_coul = 27053.4528 E_long = -31753.5729 Press = 881.9631
	-Volume = 10824.6407
	+ 2 0.956944 8.66511e-06
	+ 2 104.52 0.000789584
	+---------------- Step 1465000 ----- CPU = 13979.6560 (sec) ----------------
	+TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781
	+PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840
	+E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728
	+Volume = 10926.1715
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 0.956936 1.13178e-05
	- 2 104.52 0.000687669
	----------------- Step 1470000 ----- CPU = 22404.9741 (sec) ----------------
	-TotEng = -3355.4786 KinEng = 601.5023 Temp = 278.7176
	-PotEng = -3956.9809 E_bond = 0.1793 E_angle = 2.9031
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9041
	-E_coul = 27021.2396 E_long = -31754.2069 Press = 985.5057
	-Volume = 10652.0673
	+ 2 0.956962 8.08353e-06
	+ 2 104.52 0.000529044
	+---------------- Step 1470000 ----- CPU = 14027.9788 (sec) ----------------
	+TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806
	+PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624
	+E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570
	+Volume = 10622.5121
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 0.956981 6.44874e-06
	- 2 104.52 0.000542146
	----------------- Step 1475000 ----- CPU = 22470.5030 (sec) ----------------
	-TotEng = -3306.3756 KinEng = 658.3451 Temp = 305.0568
	-PotEng = -3964.7207 E_bond = 0.8303 E_angle = 0.4605
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4853
	-E_coul = 27032.6878 E_long = -31756.1847 Press = 586.3108
	-Volume = 10817.9962
	+ 2 0.957063 6.53615e-06
	+ 2 104.52 0.000428598
	+---------------- Step 1475000 ----- CPU = 14076.2820 (sec) ----------------
	+TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706
	+PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138
	+E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177
	+Volume = 11167.8904
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 0.956965 5.68114e-06
	- 2 104.52 0.00054818
	----------------- Step 1480000 ----- CPU = 22548.9160 (sec) ----------------
	-TotEng = -3207.2700 KinEng = 642.1573 Temp = 297.5559
	-PotEng = -3849.4273 E_bond = 0.2293 E_angle = 1.4907
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6149
	-E_coul = 27182.7937 E_long = -31753.5559 Press = 475.4266
	-Volume = 10992.3109
	+ 2 0.957047 6.04613e-06
	+ 2 104.52 0.00049924
	+---------------- Step 1480000 ----- CPU = 14124.9657 (sec) ----------------
	+TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619
	+PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366
	+E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305
	+Volume = 11089.4850
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 0.957075 5.10077e-06
	- 2 104.52 0.000421445
	----------------- Step 1485000 ----- CPU = 22605.9144 (sec) ----------------
	-TotEng = -3280.9348 KinEng = 672.0060 Temp = 311.3868
	-PotEng = -3952.9408 E_bond = 0.3485 E_angle = 0.4376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8896
	-E_coul = 27074.0786 E_long = -31755.6951 Press = -143.7865
	-Volume = 11053.9223
	+ 2 0.957056 9.43791e-06
	+ 2 104.52 0.000861878
	+---------------- Step 1485000 ----- CPU = 14173.6323 (sec) ----------------
	+TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303
	+PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988
	+E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824
	+Volume = 11147.4149
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 0.956998 1.06734e-05
	- 2 104.52 0.000760618
	----------------- Step 1490000 ----- CPU = 22665.0136 (sec) ----------------
	-TotEng = -3297.3672 KinEng = 637.9070 Temp = 295.5865
	-PotEng = -3935.2742 E_bond = 0.3209 E_angle = 1.4288
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9062
	-E_coul = 27060.3072 E_long = -31756.2373 Press = 465.4797
	-Volume = 11034.4651
	+ 2 0.957 1.32093e-05
	+ 2 104.52 0.000948274
	+---------------- Step 1490000 ----- CPU = 14221.6115 (sec) ----------------
	+TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309
	+PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616
	+E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556
	+Volume = 10936.5110
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 0.957024 4.72348e-06
	- 2 104.52 0.000495228
	----------------- Step 1495000 ----- CPU = 22746.8851 (sec) ----------------
	-TotEng = -3302.7964 KinEng = 627.8521 Temp = 290.9273
	-PotEng = -3930.6484 E_bond = 0.3247 E_angle = 0.7753
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.1965
	-E_coul = 26994.3654 E_long = -31753.3104 Press = 2098.7769
	-Volume = 10835.9609
	+ 2 0.957029 4.57632e-06
	+ 2 104.52 0.000493848
	+---------------- Step 1495000 ----- CPU = 14269.6624 (sec) ----------------
	+TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580
	+PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329
	+E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589
	+Volume = 11144.3477
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 0.957018 1.20501e-05
	- 2 104.52 0.00102319
	----------------- Step 1500000 ----- CPU = 22822.3678 (sec) ----------------
	-TotEng = -3291.1561 KinEng = 649.0494 Temp = 300.7495
	-PotEng = -3940.2055 E_bond = 0.2321 E_angle = 0.6212
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3836
	-E_coul = 27091.3153 E_long = -31755.7577 Press = 112.1684
	-Volume = 10803.1117
	+ 2 0.957003 5.15996e-06
	+ 2 104.52 0.00041284
	+---------------- Step 1500000 ----- CPU = 14317.5232 (sec) ----------------
	+TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819
	+PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871
	+E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411
	+Volume = 10797.8785
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 0.957018 7.39814e-06
	- 2 104.52 0.000538692
	----------------- Step 1505000 ----- CPU = 22885.0016 (sec) ----------------
	-TotEng = -3251.1280 KinEng = 655.5248 Temp = 303.7500
	-PotEng = -3906.6528 E_bond = 0.4348 E_angle = 1.5062
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.1104
	-E_coul = 27160.5668 E_long = -31755.2710 Press = -172.9503
	-Volume = 10823.1475
	+ 2 0.957036 6.42507e-06
	+ 2 104.52 0.000544076
	+---------------- Step 1505000 ----- CPU = 14363.0084 (sec) ----------------
	+TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680
	+PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395
	+E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672
	+Volume = 11257.2874
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 0.956972 4.87941e-06
	- 2 104.52 0.000460752
	----------------- Step 1510000 ----- CPU = 22946.4115 (sec) ----------------
	-TotEng = -3270.6243 KinEng = 643.3392 Temp = 298.1036
	-PotEng = -3913.9635 E_bond = 0.5364 E_angle = 1.5315
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7209
	-E_coul = 27096.3778 E_long = -31755.1301 Press = 51.4149
	-Volume = 11074.2440
	+ 2 0.956979 1.04601e-05
	+ 2 104.52 0.00096112
	+---------------- Step 1510000 ----- CPU = 14409.9112 (sec) ----------------
	+TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657
	+PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033
	+E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853
	+Volume = 10941.7039
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 0.956981 5.0516e-06
	- 2 104.52 0.000423005
	----------------- Step 1515000 ----- CPU = 23004.8282 (sec) ----------------
	-TotEng = -3325.5399 KinEng = 602.5529 Temp = 279.2044
	-PotEng = -3928.0927 E_bond = 0.5146 E_angle = 2.6197
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.5635
	-E_coul = 27140.7322 E_long = -31755.5228 Press = -1105.7445
	-Volume = 10855.2598
	+ 2 0.95704 4.91128e-06
	+ 2 104.52 0.000483904
	+---------------- Step 1515000 ----- CPU = 14456.2332 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581
	+PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179
	+E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184
	+Volume = 11175.2646
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 0.956952 7.3328e-06
	- 2 104.52 0.000498905
	----------------- Step 1520000 ----- CPU = 23063.8769 (sec) ----------------
	-TotEng = -3292.6015 KinEng = 646.6877 Temp = 299.6551
	-PotEng = -3939.2892 E_bond = 0.4389 E_angle = 1.8742
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2536
	-E_coul = 27078.0643 E_long = -31756.9202 Press = 267.4218
	-Volume = 11016.5836
	+ 2 0.95696 9.30526e-06
	+ 2 104.52 0.000758192
	+---------------- Step 1520000 ----- CPU = 14503.4296 (sec) ----------------
	+TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099
	+PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819
	+E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091
	+Volume = 10960.2307
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 0.956964 7.80119e-06
	- 2 104.52 0.00071854
	----------------- Step 1525000 ----- CPU = 23125.6311 (sec) ----------------
	-TotEng = -3288.6573 KinEng = 653.2896 Temp = 302.7143
	-PotEng = -3941.9470 E_bond = 0.3067 E_angle = 0.7793
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2504
	-E_coul = 27075.7733 E_long = -31753.0566 Press = 286.3020
	-Volume = 10862.6148
	+ 2 0.957019 4.51423e-06
	+ 2 104.52 0.000425206
	+---------------- Step 1525000 ----- CPU = 14549.5159 (sec) ----------------
	+TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017
	+PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184
	+E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467
	+Volume = 10919.3370
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 0.95696 5.4556e-06
	- 2 104.52 0.000587889
	----------------- Step 1530000 ----- CPU = 23201.9316 (sec) ----------------
	-TotEng = -3314.8585 KinEng = 645.5493 Temp = 299.1276
	-PotEng = -3960.4078 E_bond = 0.4455 E_angle = 1.8973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8086
	-E_coul = 27096.4929 E_long = -31754.0521 Press = -1118.7287
	-Volume = 11014.6276
	+ 2 0.95701 6.27054e-06
	+ 2 104.52 0.000517073
	+---------------- Step 1530000 ----- CPU = 14596.6209 (sec) ----------------
	+TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814
	+PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607
	+E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267
	+Volume = 10982.8301
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 0.957035 7.83019e-06
	- 2 104.52 0.000762732
	----------------- Step 1535000 ----- CPU = 23277.3432 (sec) ----------------
	-TotEng = -3310.0054 KinEng = 634.5715 Temp = 294.0409
	-PotEng = -3944.5769 E_bond = 0.5584 E_angle = 2.8965
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9994
	-E_coul = 27050.7780 E_long = -31754.8092 Press = 372.9289
	-Volume = 11114.7856
	+ 2 0.957003 7.03012e-06
	+ 2 104.52 0.000579283
	+---------------- Step 1535000 ----- CPU = 14644.4397 (sec) ----------------
	+TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856
	+PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954
	+E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476
	+Volume = 10845.9989
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 0.956978 5.29569e-06
	- 2 104.52 0.00048081
	----------------- Step 1540000 ----- CPU = 23364.9326 (sec) ----------------
	-TotEng = -3350.0121 KinEng = 663.4264 Temp = 307.4113
	-PotEng = -4013.4384 E_bond = 0.2856 E_angle = 2.2604
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4803
	-E_coul = 26963.1892 E_long = -31757.6539 Press = -152.7669
	-Volume = 11172.8915
	+ 2 0.957006 1.28218e-05
	+ 2 104.52 0.000987519
	+---------------- Step 1540000 ----- CPU = 14693.0617 (sec) ----------------
	+TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577
	+PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613
	+E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310
	+Volume = 11126.4584
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 0.956954 1.5384e-05
	- 2 104.52 0.00123306
	----------------- Step 1545000 ----- CPU = 23445.4169 (sec) ----------------
	-TotEng = -3328.0424 KinEng = 661.5675 Temp = 306.5500
	-PotEng = -3989.6099 E_bond = 0.7441 E_angle = 2.8071
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7132
	-E_coul = 27015.3511 E_long = -31756.2253 Press = -223.2994
	-Volume = 10911.8893
	+ 2 0.957036 4.61444e-06
	+ 2 104.52 0.000365539
	+---------------- Step 1545000 ----- CPU = 14741.2404 (sec) ----------------
	+TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377
	+PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569
	+E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839
	+Volume = 11129.4600
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 0.957001 8.96497e-06
	- 2 104.52 0.00067968
	----------------- Step 1550000 ----- CPU = 23504.8052 (sec) ----------------
	-TotEng = -3291.3696 KinEng = 650.9055 Temp = 301.6095
	-PotEng = -3942.2751 E_bond = 1.7341 E_angle = 0.6024
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.9261
	-E_coul = 27103.2544 E_long = -31750.7923 Press = -559.2026
	-Volume = 11069.8258
	+ 2 0.956987 5.44024e-06
	+ 2 104.52 0.000439955
	+---------------- Step 1550000 ----- CPU = 14789.4370 (sec) ----------------
	+TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175
	+PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314
	+E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373
	+Volume = 10789.6600
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 0.957043 1.03048e-05
	- 2 104.52 0.000630831
	----------------- Step 1555000 ----- CPU = 23594.3796 (sec) ----------------
	-TotEng = -3304.3908 KinEng = 608.6920 Temp = 282.0491
	-PotEng = -3913.0829 E_bond = 0.1564 E_angle = 2.0851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9981
	-E_coul = 27093.7090 E_long = -31754.0315 Press = 536.4230
	-Volume = 10868.9492
	+ 2 0.957016 7.15724e-06
	+ 2 104.52 0.000484941
	+---------------- Step 1555000 ----- CPU = 14837.7165 (sec) ----------------
	+TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966
	+PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436
	+E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436
	+Volume = 11092.7818
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 0.957016 4.00242e-06
	- 2 104.52 0.000408219
	----------------- Step 1560000 ----- CPU = 23682.7091 (sec) ----------------
	-TotEng = -3314.3594 KinEng = 640.3392 Temp = 296.7134
	-PotEng = -3954.6986 E_bond = 0.1976 E_angle = 0.7465
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1028
	-E_coul = 27077.0694 E_long = -31755.8150 Press = -407.7406
	-Volume = 10874.6497
	+ 2 0.956903 9.43674e-06
	+ 2 104.52 0.00144853
	+---------------- Step 1560000 ----- CPU = 14885.8670 (sec) ----------------
	+TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899
	+PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706
	+E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499
	+Volume = 10871.3895
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 0.956964 4.65471e-06
	- 2 104.52 0.000428806
	----------------- Step 1565000 ----- CPU = 23763.7226 (sec) ----------------
	-TotEng = -3337.3438 KinEng = 627.8458 Temp = 290.9244
	-PotEng = -3965.1896 E_bond = 0.0688 E_angle = 0.7257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8451
	-E_coul = 27072.2926 E_long = -31753.1219 Press = -581.3810
	-Volume = 10915.1736
	+ 2 0.95697 6.23404e-06
	+ 2 104.52 0.00048253
	+---------------- Step 1565000 ----- CPU = 14934.6832 (sec) ----------------
	+TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110
	+PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764
	+E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033
	+Volume = 10910.3340
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 0.956996 7.09814e-06
	- 2 104.52 0.00072435
	----------------- Step 1570000 ----- CPU = 23838.3645 (sec) ----------------
	-TotEng = -3292.4810 KinEng = 653.0455 Temp = 302.6012
	-PotEng = -3945.5265 E_bond = 0.2257 E_angle = 0.5277
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0044
	-E_coul = 27072.5626 E_long = -31749.8468 Press = 48.1305
	-Volume = 10763.4913
	+ 2 0.956976 9.47243e-06
	+ 2 104.52 0.000631488
	+---------------- Step 1570000 ----- CPU = 14982.8279 (sec) ----------------
	+TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620
	+PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627
	+E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890
	+Volume = 11038.8801
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 0.956949 9.92235e-06
	- 2 104.52 0.00106392
	----------------- Step 1575000 ----- CPU = 23922.4871 (sec) ----------------
	-TotEng = -3301.9395 KinEng = 635.1993 Temp = 294.3318
	-PotEng = -3937.1388 E_bond = 0.0457 E_angle = 0.9173
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	-E_coul = 27061.6703 E_long = -31757.4341 Press = 621.3126
	-Volume = 10873.8494
	+ 2 0.956997 6.90949e-06
	+ 2 104.52 0.000604998
	+---------------- Step 1575000 ----- CPU = 15030.3153 (sec) ----------------
	+TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336
	+PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821
	+E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181
	+Volume = 10634.0819
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 0.957052 4.46532e-06
	- 2 104.52 0.000415451
	----------------- Step 1580000 ----- CPU = 24008.5983 (sec) ----------------
	-TotEng = -3308.4345 KinEng = 643.9304 Temp = 298.3775
	-PotEng = -3952.3649 E_bond = 0.5243 E_angle = 0.6986
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5048
	-E_coul = 27064.0500 E_long = -31756.1426 Press = -207.2066
	-Volume = 11041.5104
	+ 2 0.957025 5.63713e-06
	+ 2 104.52 0.000481769
	+---------------- Step 1580000 ----- CPU = 15078.1802 (sec) ----------------
	+TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923
	+PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152
	+E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812
	+Volume = 11223.1426
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 0.956955 7.96307e-06
	- 2 104.52 0.000680506
	----------------- Step 1585000 ----- CPU = 24091.9100 (sec) ----------------
	-TotEng = -3297.7178 KinEng = 688.9767 Temp = 319.2506
	-PotEng = -3986.6945 E_bond = 0.5082 E_angle = 1.1361
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7404
	-E_coul = 27040.7087 E_long = -31754.7879 Press = -439.9435
	-Volume = 11059.1774
	+ 2 0.956976 1.89102e-05
	+ 2 104.52 0.00258353
	+---------------- Step 1585000 ----- CPU = 15125.6506 (sec) ----------------
	+TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032
	+PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742
	+E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038
	+Volume = 10774.0860
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 0.957046 5.85228e-06
	- 2 104.52 0.00042804
	----------------- Step 1590000 ----- CPU = 24166.5702 (sec) ----------------
	-TotEng = -3279.7867 KinEng = 684.6423 Temp = 317.2421
	-PotEng = -3964.4290 E_bond = 0.3344 E_angle = 0.8482
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8379
	-E_coul = 27076.6694 E_long = -31755.1190 Press = -319.0471
	-Volume = 10752.5064
	+ 2 0.956993 5.95557e-06
	+ 2 104.52 0.000589636
	+---------------- Step 1590000 ----- CPU = 15173.9140 (sec) ----------------
	+TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120
	+PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726
	+E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058
	+Volume = 10954.2033
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 0.956991 1.32843e-05
	- 2 104.52 0.00072875
	----------------- Step 1595000 ----- CPU = 24241.2489 (sec) ----------------
	-TotEng = -3287.5754 KinEng = 627.3798 Temp = 290.7084
	-PotEng = -3914.9552 E_bond = 0.2265 E_angle = 0.4826
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2291
	-E_coul = 27139.7008 E_long = -31754.5942 Press = -303.9800
	-Volume = 10829.5437
	+ 2 0.956964 5.73787e-06
	+ 2 104.52 0.000523415
	+---------------- Step 1595000 ----- CPU = 15222.2444 (sec) ----------------
	+TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188
	+PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255
	+E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136
	+Volume = 11153.6541
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 0.956957 5.5662e-06
	- 2 104.52 0.000455961
	----------------- Step 1600000 ----- CPU = 24323.4599 (sec) ----------------
	-TotEng = -3329.4840 KinEng = 628.1882 Temp = 291.0830
	-PotEng = -3957.6722 E_bond = 0.1829 E_angle = 1.2100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5396
	-E_coul = 27087.7710 E_long = -31756.3757 Press = -736.7826
	-Volume = 10874.1760
	+ 2 0.956967 1.0783e-05
	+ 2 104.52 0.0011872
	+---------------- Step 1600000 ----- CPU = 15270.7417 (sec) ----------------
	+TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248
	+PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244
	+E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571
	+Volume = 11072.0449
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 0.957002 5.10603e-06
	- 2 104.52 0.000484336
	----------------- Step 1605000 ----- CPU = 24404.5613 (sec) ----------------
	-TotEng = -3356.1750 KinEng = 625.9524 Temp = 290.0470
	-PotEng = -3982.1274 E_bond = 0.1138 E_angle = 1.7408
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2881
	-E_coul = 26988.6072 E_long = -31755.8773 Press = 426.5631
	-Volume = 11116.9617
	+ 2 0.957027 1.10982e-05
	+ 2 104.52 0.000635358
	+---------------- Step 1605000 ----- CPU = 15319.2050 (sec) ----------------
	+TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145
	+PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247
	+E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994
	+Volume = 10974.1569
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 0.956976 6.71553e-06
	- 2 104.52 0.000688769
	----------------- Step 1610000 ----- CPU = 24498.6549 (sec) ----------------
	-TotEng = -3320.5486 KinEng = 643.1272 Temp = 298.0053
	-PotEng = -3963.6758 E_bond = 0.1660 E_angle = 2.2788
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7457
	-E_coul = 27034.4967 E_long = -31752.3631 Press = 302.4128
	-Volume = 10840.7765
	+ 2 0.957002 1.35969e-05
	+ 2 104.52 0.000885895
	+---------------- Step 1610000 ----- CPU = 15367.3015 (sec) ----------------
	+TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844
	+PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613
	+E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473
	+Volume = 11062.0040
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 0.956958 9.36642e-06
	- 2 104.52 0.00114612
	----------------- Step 1615000 ----- CPU = 24572.5596 (sec) ----------------
	-TotEng = -3278.4740 KinEng = 649.6589 Temp = 301.0319
	-PotEng = -3928.1330 E_bond = 1.0573 E_angle = 1.1569
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	-E_coul = 27067.1034 E_long = -31755.1180 Press = 938.1005
	-Volume = 10759.2826
	+ 2 0.956964 4.7381e-06
	+ 2 104.52 0.000432508
	+---------------- Step 1615000 ----- CPU = 15415.4674 (sec) ----------------
	+TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233
	+PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166
	+E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283
	+Volume = 11008.8862
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 0.957023 6.24747e-06
	- 2 104.52 0.000648242
	----------------- Step 1620000 ----- CPU = 24640.1228 (sec) ----------------
	-TotEng = -3335.8934 KinEng = 649.6524 Temp = 301.0289
	-PotEng = -3985.5458 E_bond = 1.1986 E_angle = 1.5698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6531
	-E_coul = 27058.3093 E_long = -31753.2766 Press = -1191.8984
	-Volume = 11042.3926
	+ 2 0.957013 6.79509e-06
	+ 2 104.52 0.000604846
	+---------------- Step 1620000 ----- CPU = 15463.8733 (sec) ----------------
	+TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202
	+PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551
	+E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432
	+Volume = 11049.3855
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 0.95701 5.25545e-06
	- 2 104.52 0.000407702
	----------------- Step 1625000 ----- CPU = 24712.8732 (sec) ----------------
	-TotEng = -3358.4690 KinEng = 645.6467 Temp = 299.1728
	-PotEng = -4004.1157 E_bond = 0.5588 E_angle = 1.9101
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2980
	-E_coul = 26984.0920 E_long = -31756.9745 Press = -283.6955
	-Volume = 11050.8275
	+ 2 0.957043 4.90652e-06
	+ 2 104.52 0.000406735
	+---------------- Step 1625000 ----- CPU = 15511.8948 (sec) ----------------
	+TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148
	+PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018
	+E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615
	+Volume = 10950.6677
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 0.957031 7.93271e-06
	- 2 104.52 0.000559804
	----------------- Step 1630000 ----- CPU = 24793.8435 (sec) ----------------
	-TotEng = -3277.2315 KinEng = 666.6132 Temp = 308.8880
	-PotEng = -3943.8447 E_bond = 0.2104 E_angle = 1.5074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7486
	-E_coul = 27093.0285 E_long = -31754.3396 Press = -718.8283
	-Volume = 11134.7867
	+ 2 0.956967 4.55965e-06
	+ 2 104.52 0.000419589
	+---------------- Step 1630000 ----- CPU = 15557.3580 (sec) ----------------
	+TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953
	+PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611
	+E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710
	+Volume = 10639.1043
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 0.95702 1.03229e-05
	- 2 104.52 0.00117036
	----------------- Step 1635000 ----- CPU = 24867.0785 (sec) ----------------
	-TotEng = -3286.1931 KinEng = 633.0385 Temp = 293.3305
	-PotEng = -3919.2316 E_bond = 1.1639 E_angle = 1.5301
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3863
	-E_coul = 27127.2116 E_long = -31752.5235 Press = -528.5842
	-Volume = 11071.4007
	+ 2 0.956945 6.73778e-06
	+ 2 104.52 0.000429679
	+---------------- Step 1635000 ----- CPU = 15603.1656 (sec) ----------------
	+TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037
	+PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395
	+E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869
	+Volume = 10993.0348
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 0.956995 4.53847e-06
	- 2 104.52 0.000475803
	----------------- Step 1640000 ----- CPU = 24934.6089 (sec) ----------------
	-TotEng = -3301.8866 KinEng = 628.2168 Temp = 291.0963
	-PotEng = -3930.1033 E_bond = 0.5397 E_angle = 3.1221
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5194
	-E_coul = 27073.5929 E_long = -31753.8774 Press = 98.4221
	-Volume = 11121.0344
	+ 2 0.957022 5.07272e-06
	+ 2 104.52 0.000418465
	+---------------- Step 1640000 ----- CPU = 15649.5037 (sec) ----------------
	+TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771
	+PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880
	+E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702
	+Volume = 11003.1796
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 0.957039 7.32812e-06
	- 2 104.52 0.000644801
	----------------- Step 1645000 ----- CPU = 25006.0204 (sec) ----------------
	-TotEng = -3286.1754 KinEng = 661.6955 Temp = 306.6093
	-PotEng = -3947.8709 E_bond = 0.4333 E_angle = 1.9635
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9828
	-E_coul = 27078.5805 E_long = -31753.8310 Press = -524.2695
	-Volume = 11119.6321
	+ 2 0.957015 6.27645e-06
	+ 2 104.52 0.000476858
	+---------------- Step 1645000 ----- CPU = 15695.0967 (sec) ----------------
	+TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514
	+PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848
	+E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401
	+Volume = 10956.8496
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 0.957002 5.93205e-06
	- 2 104.52 0.000393385
	----------------- Step 1650000 ----- CPU = 25068.2608 (sec) ----------------
	-TotEng = -3301.5191 KinEng = 644.5568 Temp = 298.6677
	-PotEng = -3946.0758 E_bond = 0.7329 E_angle = 2.0544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8514
	-E_coul = 27021.6495 E_long = -31755.3640 Press = 921.0325
	-Volume = 10833.7416
	+ 2 0.956937 7.33041e-06
	+ 2 104.52 0.000561999
	+---------------- Step 1650000 ----- CPU = 15740.8029 (sec) ----------------
	+TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540
	+PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554
	+E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392
	+Volume = 11132.1294
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 0.956983 7.26791e-06
	- 2 104.52 0.000589909
	----------------- Step 1655000 ----- CPU = 25136.9250 (sec) ----------------
	-TotEng = -3330.4596 KinEng = 655.7818 Temp = 303.8691
	-PotEng = -3986.2414 E_bond = 0.3438 E_angle = 2.5211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4433
	-E_coul = 27008.9376 E_long = -31755.4872 Press = 418.0865
	-Volume = 10834.2277
	+ 2 0.956972 9.07529e-06
	+ 2 104.52 0.000901936
	+---------------- Step 1655000 ----- CPU = 15788.9135 (sec) ----------------
	+TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675
	+PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759
	+E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061
	+Volume = 10927.7295
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 0.957031 6.45014e-06
	- 2 104.52 0.000698173
	----------------- Step 1660000 ----- CPU = 25202.0364 (sec) ----------------
	-TotEng = -3337.3968 KinEng = 631.5772 Temp = 292.6534
	-PotEng = -3968.9741 E_bond = 0.2031 E_angle = 2.3249
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0326
	-E_coul = 27117.5917 E_long = -31754.1264 Press = -1785.7393
	-Volume = 10967.1086
	+ 2 0.956997 5.61722e-06
	+ 2 104.52 0.000781822
	+---------------- Step 1660000 ----- CPU = 15837.0728 (sec) ----------------
	+TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606
	+PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234
	+E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406
	+Volume = 11132.3104
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 0.957027 7.70631e-06
	- 2 104.52 0.000554184
	----------------- Step 1665000 ----- CPU = 25263.2263 (sec) ----------------
	-TotEng = -3291.1550 KinEng = 650.2399 Temp = 301.3011
	-PotEng = -3941.3949 E_bond = 0.1775 E_angle = 1.4665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5064
	-E_coul = 27081.2433 E_long = -31755.7886 Press = 38.0465
	-Volume = 10880.9288
	+ 2 0.956928 5.08238e-06
	+ 2 104.52 0.000447197
	+---------------- Step 1665000 ----- CPU = 15886.0733 (sec) ----------------
	+TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993
	+PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214
	+E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725
	+Volume = 10912.2110
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 0.956956 5.25853e-06
	- 2 104.52 0.000550763
	----------------- Step 1670000 ----- CPU = 25326.8301 (sec) ----------------
	-TotEng = -3308.8917 KinEng = 660.2547 Temp = 305.9417
	-PotEng = -3969.1464 E_bond = 0.4147 E_angle = 1.0526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3218
	-E_coul = 27021.2219 E_long = -31758.1574 Press = 540.2782
	-Volume = 10827.1643
	+ 2 0.956984 7.01846e-06
	+ 2 104.52 0.000556973
	+---------------- Step 1670000 ----- CPU = 15934.2754 (sec) ----------------
	+TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909
	+PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459
	+E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555
	+Volume = 10998.7222
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 0.956972 4.92041e-06
	- 2 104.52 0.000443535
	----------------- Step 1675000 ----- CPU = 25369.1102 (sec) ----------------
	-TotEng = -3249.9286 KinEng = 673.8706 Temp = 312.2509
	-PotEng = -3923.7992 E_bond = 0.1867 E_angle = 0.7864
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2996
	-E_coul = 27100.2385 E_long = -31756.3105 Press = -251.2583
	-Volume = 11135.7871
	+ 2 0.957006 7.97234e-06
	+ 2 104.52 0.000474158
	+---------------- Step 1675000 ----- CPU = 15982.2346 (sec) ----------------
	+TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940
	+PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991
	+E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868
	+Volume = 10784.1166
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 0.957003 4.88212e-06
	- 2 104.52 0.00045058
	----------------- Step 1680000 ----- CPU = 25437.2830 (sec) ----------------
	-TotEng = -3329.3215 KinEng = 655.9426 Temp = 303.9436
	-PotEng = -3985.2641 E_bond = 0.0478 E_angle = 0.9055
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2071
	-E_coul = 27009.4570 E_long = -31756.8813 Press = 377.6722
	-Volume = 10841.1231
	+ 2 0.956938 4.75917e-06
	+ 2 104.52 0.000380895
	+---------------- Step 1680000 ----- CPU = 16030.2905 (sec) ----------------
	+TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071
	+PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126
	+E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655
	+Volume = 11197.9938
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 0.956988 6.29893e-06
	- 2 104.52 0.000648366
	----------------- Step 1685000 ----- CPU = 25509.1386 (sec) ----------------
	-TotEng = -3253.7446 KinEng = 655.6439 Temp = 303.8052
	-PotEng = -3909.3885 E_bond = 0.3103 E_angle = 1.1559
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8130
	-E_coul = 27104.6377 E_long = -31753.3055 Press = -307.3429
	-Volume = 11320.4415
	+ 2 0.957032 5.25333e-06
	+ 2 104.52 0.000558172
	+---------------- Step 1685000 ----- CPU = 16078.9989 (sec) ----------------
	+TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858
	+PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864
	+E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205
	+Volume = 11013.0715
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 0.957026 9.52153e-06
	- 2 104.52 0.000708456
	----------------- Step 1690000 ----- CPU = 25577.3773 (sec) ----------------
	-TotEng = -3274.4389 KinEng = 654.5621 Temp = 303.3039
	-PotEng = -3929.0010 E_bond = 0.0974 E_angle = 1.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8354
	-E_coul = 27039.3013 E_long = -31753.8761 Press = 786.0451
	-Volume = 11245.6249
	+ 2 0.956973 1.38786e-05
	+ 2 104.52 0.00154613
	+---------------- Step 1690000 ----- CPU = 16126.7687 (sec) ----------------
	+TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430
	+PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764
	+E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312
	+Volume = 11048.6834
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 0.956948 9.59837e-06
	- 2 104.52 0.00108736
	----------------- Step 1695000 ----- CPU = 25662.9659 (sec) ----------------
	-TotEng = -3277.4355 KinEng = 687.7242 Temp = 318.6702
	-PotEng = -3965.1596 E_bond = 0.3200 E_angle = 1.4812
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1781
	-E_coul = 27028.8583 E_long = -31754.9973 Press = 494.2556
	-Volume = 10895.4221
	+ 2 0.956977 4.75239e-06
	+ 2 104.52 0.000364964
	+---------------- Step 1695000 ----- CPU = 16174.7344 (sec) ----------------
	+TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389
	+PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422
	+E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610
	+Volume = 11004.9708
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 0.956965 1.55491e-05
	- 2 104.52 0.000798952
	----------------- Step 1700000 ----- CPU = 25749.0143 (sec) ----------------
	-TotEng = -3303.3853 KinEng = 665.4463 Temp = 308.3473
	-PotEng = -3968.8316 E_bond = 0.2234 E_angle = 1.5721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1670
	-E_coul = 26995.9416 E_long = -31753.7357 Press = 501.3814
	-Volume = 11080.3502
	+ 2 0.95703 8.29275e-06
	+ 2 104.52 0.000736529
	+---------------- Step 1700000 ----- CPU = 16223.1488 (sec) ----------------
	+TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836
	+PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035
	+E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495
	+Volume = 11140.9287
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 0.956975 1.23966e-05
	- 2 104.52 0.00114641
	----------------- Step 1705000 ----- CPU = 25829.1715 (sec) ----------------
	-TotEng = -3334.3612 KinEng = 646.9741 Temp = 299.7879
	-PotEng = -3981.3353 E_bond = 1.8766 E_angle = 1.3104
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3999
	-E_coul = 27039.3007 E_long = -31756.2230 Press = -911.4557
	-Volume = 11145.3370
	+ 2 0.957023 1.03742e-05
	+ 2 104.52 0.000485554
	+---------------- Step 1705000 ----- CPU = 16270.7531 (sec) ----------------
	+TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539
	+PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277
	+E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473
	+Volume = 11065.5577
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 0.956998 4.53918e-06
	- 2 104.52 0.000442192
	----------------- Step 1710000 ----- CPU = 25900.3515 (sec) ----------------
	-TotEng = -3300.4154 KinEng = 643.5120 Temp = 298.1836
	-PotEng = -3943.9274 E_bond = 0.4227 E_angle = 2.4965
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5205
	-E_coul = 27032.8147 E_long = -31754.1820 Press = 905.0583
	-Volume = 10765.0000
	+ 2 0.956984 5.32703e-06
	+ 2 104.52 0.000412609
	+---------------- Step 1710000 ----- CPU = 16318.8291 (sec) ----------------
	+TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108
	+PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215
	+E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832
	+Volume = 10866.9458
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 0.956986 5.24984e-06
	- 2 104.52 0.000467267
	----------------- Step 1715000 ----- CPU = 25983.0073 (sec) ----------------
	-TotEng = -3326.0455 KinEng = 630.2573 Temp = 292.0418
	-PotEng = -3956.3028 E_bond = 0.0535 E_angle = 2.2516
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7148
	-E_coul = 27059.9235 E_long = -31757.2462 Press = -274.7558
	-Volume = 11134.9137
	+ 2 0.956937 4.87183e-06
	+ 2 104.52 0.000428602
	+---------------- Step 1715000 ----- CPU = 16366.6964 (sec) ----------------
	+TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996
	+PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604
	+E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768
	+Volume = 10984.6306
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 0.957016 5.816e-06
	- 2 104.52 0.000444185
	----------------- Step 1720000 ----- CPU = 26059.8299 (sec) ----------------
	-TotEng = -3244.7166 KinEng = 677.0639 Temp = 313.7305
	-PotEng = -3921.7804 E_bond = 0.5730 E_angle = 2.4308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3364
	-E_coul = 27113.2251 E_long = -31755.3456 Press = -223.9794
	-Volume = 11051.3507
	+ 2 0.957007 5.33972e-06
	+ 2 104.52 0.00047366
	+---------------- Step 1720000 ----- CPU = 16413.9824 (sec) ----------------
	+TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993
	+PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093
	+E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203
	+Volume = 10896.1122
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 0.957022 6.25255e-06
	- 2 104.52 0.000506927
	----------------- Step 1725000 ----- CPU = 26140.2353 (sec) ----------------
	-TotEng = -3278.4376 KinEng = 650.0512 Temp = 301.2137
	-PotEng = -3928.4887 E_bond = 0.0482 E_angle = 2.5897
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1619
	-E_coul = 27090.1564 E_long = -31757.4450 Press = 530.7932
	-Volume = 10662.1975
	+ 2 0.957016 8.51658e-06
	+ 2 104.52 0.000542227
	+---------------- Step 1725000 ----- CPU = 16462.1796 (sec) ----------------
	+TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619
	+PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706
	+E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795
	+Volume = 10980.7116
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 0.956957 8.92797e-06
	- 2 104.52 0.000693321
	----------------- Step 1730000 ----- CPU = 26216.4010 (sec) ----------------
	-TotEng = -3366.3758 KinEng = 637.4476 Temp = 295.3736
	-PotEng = -4003.8234 E_bond = 1.1163 E_angle = 2.0643
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0498
	-E_coul = 26952.0020 E_long = -31757.0557 Press = 1006.3820
	-Volume = 10851.9975
	+ 2 0.956961 9.1399e-06
	+ 2 104.52 0.000670912
	+---------------- Step 1730000 ----- CPU = 16510.4095 (sec) ----------------
	+TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574
	+PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603
	+E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362
	+Volume = 10966.1398
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 0.957005 1.44372e-05
	- 2 104.52 0.00109217
	----------------- Step 1735000 ----- CPU = 26306.6417 (sec) ----------------
	-TotEng = -3368.4812 KinEng = 648.5225 Temp = 300.5053
	-PotEng = -4017.0037 E_bond = 0.4262 E_angle = 0.9261
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6490
	-E_coul = 26955.4649 E_long = -31754.4699 Press = 221.5872
	-Volume = 10908.3175
	+ 2 0.956999 5.62492e-06
	+ 2 104.52 0.000444988
	+---------------- Step 1735000 ----- CPU = 16559.9227 (sec) ----------------
	+TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320
	+PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426
	+E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507
	+Volume = 10932.0429
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 0.956938 5.82406e-06
	- 2 104.52 0.000664926
	----------------- Step 1740000 ----- CPU = 26390.3175 (sec) ----------------
	-TotEng = -3287.7317 KinEng = 651.3538 Temp = 301.8173
	-PotEng = -3939.0855 E_bond = 1.6066 E_angle = 0.5104
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3145
	-E_coul = 27040.9985 E_long = -31755.5155 Press = 208.4326
	-Volume = 11070.5301
	+ 2 0.957037 4.84127e-06
	+ 2 104.52 0.000442592
	+---------------- Step 1740000 ----- CPU = 16608.6604 (sec) ----------------
	+TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715
	+PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616
	+E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146
	+Volume = 10862.4407
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 0.957054 7.99551e-06
	- 2 104.52 0.000621754
	----------------- Step 1745000 ----- CPU = 26457.1416 (sec) ----------------
	-TotEng = -3395.9253 KinEng = 633.1815 Temp = 293.3968
	-PotEng = -4029.1068 E_bond = 0.2513 E_angle = 2.5400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.7940
	-E_coul = 26907.5590 E_long = -31756.2511 Press = 789.4514
	-Volume = 11070.3871
	+ 2 0.957005 8.92616e-06
	+ 2 104.52 0.000900265
	+---------------- Step 1745000 ----- CPU = 16656.6113 (sec) ----------------
	+TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417
	+PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753
	+E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652
	+Volume = 10782.4719
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 0.95702 5.2772e-06
	- 2 104.52 0.000477447
	----------------- Step 1750000 ----- CPU = 26537.1551 (sec) ----------------
	-TotEng = -3316.9438 KinEng = 641.4970 Temp = 297.2499
	-PotEng = -3958.4408 E_bond = 0.2171 E_angle = 1.2114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4665
	-E_coul = 27084.7536 E_long = -31753.0895 Press = -636.4336
	-Volume = 11010.1651
	+ 2 0.957009 4.48207e-06
	+ 2 104.52 0.0004101
	+---------------- Step 1750000 ----- CPU = 16704.8561 (sec) ----------------
	+TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608
	+PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824
	+E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826
	+Volume = 11101.7524
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 0.957018 9.12345e-06
	- 2 104.52 0.000625329
	----------------- Step 1755000 ----- CPU = 26622.7739 (sec) ----------------
	-TotEng = -3316.1610 KinEng = 629.7543 Temp = 291.8087
	-PotEng = -3945.9154 E_bond = 0.5024 E_angle = 1.2686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2029
	-E_coul = 27099.8849 E_long = -31756.7743 Press = -850.7965
	-Volume = 11045.4352
	+ 2 0.957061 8.15186e-06
	+ 2 104.52 0.000655715
	+---------------- Step 1755000 ----- CPU = 16750.4031 (sec) ----------------
	+TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985
	+PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521
	+E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459
	+Volume = 11131.7482
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 0.956997 9.44611e-06
	- 2 104.52 0.000690277
	----------------- Step 1760000 ----- CPU = 26697.8596 (sec) ----------------
	-TotEng = -3222.1817 KinEng = 667.2477 Temp = 309.1820
	-PotEng = -3889.4294 E_bond = 0.7780 E_angle = 2.8822
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2084
	-E_coul = 27184.6254 E_long = -31754.9234 Press = -609.6090
	-Volume = 11211.1496
	+ 2 0.957042 5.52322e-06
	+ 2 104.52 0.000393878
	+---------------- Step 1760000 ----- CPU = 16797.0703 (sec) ----------------
	+TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003
	+PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195
	+E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604
	+Volume = 10648.2618
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 0.956929 9.8017e-06
	- 2 104.52 0.000964153
	----------------- Step 1765000 ----- CPU = 26761.3301 (sec) ----------------
	-TotEng = -3319.9910 KinEng = 609.9852 Temp = 282.6483
	-PotEng = -3929.9762 E_bond = 0.2753 E_angle = 0.8997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0327
	-E_coul = 27106.9247 E_long = -31755.1087 Press = -586.4163
	-Volume = 11037.5772
	+ 2 0.957008 5.88549e-06
	+ 2 104.52 0.000577457
	+---------------- Step 1765000 ----- CPU = 16843.1211 (sec) ----------------
	+TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736
	+PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247
	+E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244
	+Volume = 11139.9642
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 0.957031 7.60625e-06
	- 2 104.52 0.000839652
	----------------- Step 1770000 ----- CPU = 26830.5277 (sec) ----------------
	-TotEng = -3321.7320 KinEng = 650.1599 Temp = 301.2640
	-PotEng = -3971.8918 E_bond = 0.8511 E_angle = 1.4483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1100
	-E_coul = 27053.2839 E_long = -31756.5851 Press = -117.9544
	-Volume = 10927.5843
	+ 2 0.956997 5.63067e-06
	+ 2 104.52 0.000516422
	+---------------- Step 1770000 ----- CPU = 16887.3766 (sec) ----------------
	+TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082
	+PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591
	+E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849
	+Volume = 11229.0782
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 0.957005 8.14873e-06
	- 2 104.52 0.000728753
	----------------- Step 1775000 ----- CPU = 26914.5644 (sec) ----------------
	-TotEng = -3312.6982 KinEng = 648.7077 Temp = 300.5912
	-PotEng = -3961.4059 E_bond = 0.4900 E_angle = 0.5148
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0043
	-E_coul = 27032.1816 E_long = -31757.5966 Press = 320.0898
	-Volume = 10986.9999
	+ 2 0.957008 1.30721e-05
	+ 2 104.52 0.000728545
	+---------------- Step 1775000 ----- CPU = 16930.8307 (sec) ----------------
	+TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767
	+PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996
	+E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287
	+Volume = 10940.9096
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 0.957029 1.19732e-05
	- 2 104.52 0.000920808
	----------------- Step 1780000 ----- CPU = 26983.7463 (sec) ----------------
	-TotEng = -3268.0312 KinEng = 636.1559 Temp = 294.7750
	-PotEng = -3904.1871 E_bond = 0.0341 E_angle = 1.3259
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9490
	-E_coul = 27111.5613 E_long = -31753.0575 Press = 359.9906
	-Volume = 10869.1183
	+ 2 0.957052 5.12079e-06
	+ 2 104.52 0.000489961
	+---------------- Step 1780000 ----- CPU = 16977.2833 (sec) ----------------
	+TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955
	+PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777
	+E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998
	+Volume = 11065.5922
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 0.95696 1.10968e-05
	- 2 104.52 0.000871376
	----------------- Step 1785000 ----- CPU = 27051.3256 (sec) ----------------
	-TotEng = -3267.5464 KinEng = 645.9511 Temp = 299.3138
	-PotEng = -3913.4974 E_bond = 0.0474 E_angle = 1.0593
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3719
	-E_coul = 27130.2254 E_long = -31757.2013 Press = -284.8651
	-Volume = 10993.6673
	+ 2 0.95703 1.01247e-05
	+ 2 104.52 0.00110197
	+---------------- Step 1785000 ----- CPU = 17024.2079 (sec) ----------------
	+TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641
	+PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145
	+E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326
	+Volume = 11026.5487
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 0.957016 5.87981e-06
	- 2 104.52 0.000598537
	----------------- Step 1790000 ----- CPU = 27115.4603 (sec) ----------------
	-TotEng = -3210.6171 KinEng = 695.6874 Temp = 322.3601
	-PotEng = -3906.3045 E_bond = 0.3155 E_angle = 0.5593
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5430
	-E_coul = 27141.0915 E_long = -31754.8137 Press = -374.6314
	-Volume = 11200.7664
	+ 2 0.956999 1.71471e-05
	+ 2 104.52 0.00134014
	+---------------- Step 1790000 ----- CPU = 17071.3150 (sec) ----------------
	+TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168
	+PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250
	+E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166
	+Volume = 11015.5383
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 0.956939 7.62129e-06
	- 2 104.52 0.000752175
	----------------- Step 1795000 ----- CPU = 27189.9107 (sec) ----------------
	-TotEng = -3244.0928 KinEng = 642.5812 Temp = 297.7523
	-PotEng = -3886.6740 E_bond = 0.4590 E_angle = 3.1441
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7553
	-E_coul = 27155.8498 E_long = -31753.8821 Press = -241.6810
	-Volume = 10956.2272
	+ 2 0.956991 7.36077e-06
	+ 2 104.52 0.000858324
	+---------------- Step 1795000 ----- CPU = 17119.1112 (sec) ----------------
	+TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882
	+PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250
	+E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070
	+Volume = 10814.9297
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 0.956982 9.30525e-06
	- 2 104.52 0.000543779
	----------------- Step 1800000 ----- CPU = 27254.8807 (sec) ----------------
	-TotEng = -3330.4887 KinEng = 653.2384 Temp = 302.6905
	-PotEng = -3983.7271 E_bond = 0.3124 E_angle = 2.0041
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8826
	-E_coul = 27023.6164 E_long = -31753.5426 Press = 20.4027
	-Volume = 10852.8232
	+ 2 0.957013 7.83633e-06
	+ 2 104.52 0.000615347
	+---------------- Step 1800000 ----- CPU = 17165.8301 (sec) ----------------
	+TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766
	+PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829
	+E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838
	+Volume = 10915.7875
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 0.957007 6.69289e-06
	- 2 104.52 0.000466852
	----------------- Step 1805000 ----- CPU = 27331.4149 (sec) ----------------
	-TotEng = -3291.8426 KinEng = 634.6874 Temp = 294.0946
	-PotEng = -3926.5301 E_bond = 0.8686 E_angle = 1.5736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3629
	-E_coul = 27073.1290 E_long = -31753.4642 Press = 395.1757
	-Volume = 11019.4170
	+ 2 0.957078 1.73766e-05
	+ 2 104.52 0.00142302
	+---------------- Step 1805000 ----- CPU = 17213.0602 (sec) ----------------
	+TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755
	+PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414
	+E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234
	+Volume = 11053.9931
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 0.95705 1.53746e-05
	- 2 104.52 0.00139673
	----------------- Step 1810000 ----- CPU = 27402.6387 (sec) ----------------
	-TotEng = -3345.1919 KinEng = 639.2273 Temp = 296.1982
	-PotEng = -3984.4192 E_bond = 0.7243 E_angle = 2.4185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0793
	-E_coul = 27017.6595 E_long = -31752.3007 Press = -685.2435
	-Volume = 11086.3905
	+ 2 0.957023 4.81195e-06
	+ 2 104.52 0.000448163
	+---------------- Step 1810000 ----- CPU = 17259.8958 (sec) ----------------
	+TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277
	+PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795
	+E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181
	+Volume = 10760.1549
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 0.95699 1.13087e-05
	- 2 104.52 0.00145407
	----------------- Step 1815000 ----- CPU = 27451.5791 (sec) ----------------
	-TotEng = -3309.1656 KinEng = 630.5653 Temp = 292.1845
	-PotEng = -3939.7309 E_bond = 0.0902 E_angle = 1.5663
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2750
	-E_coul = 27037.3388 E_long = -31756.0012 Press = 402.5290
	-Volume = 11158.3701
	+ 2 0.956948 9.02247e-06
	+ 2 104.52 0.000863961
	+---------------- Step 1815000 ----- CPU = 17306.5099 (sec) ----------------
	+TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319
	+PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623
	+E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367
	+Volume = 10840.0922
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 0.956995 6.76677e-06
	- 2 104.52 0.000524668
	----------------- Step 1820000 ----- CPU = 27533.4894 (sec) ----------------
	-TotEng = -3264.5466 KinEng = 670.6433 Temp = 310.7554
	-PotEng = -3935.1899 E_bond = 0.5693 E_angle = 0.9803
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4402
	-E_coul = 27080.7546 E_long = -31753.9343 Press = 148.5392
	-Volume = 10990.0018
	+ 2 0.95696 7.16269e-06
	+ 2 104.52 0.000788439
	+---------------- Step 1820000 ----- CPU = 17353.5675 (sec) ----------------
	+TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538
	+PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328
	+E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947
	+Volume = 10815.3377
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 0.957032 6.96079e-06
	- 2 104.52 0.000486036
	----------------- Step 1825000 ----- CPU = 27612.8793 (sec) ----------------
	-TotEng = -3275.0068 KinEng = 640.4218 Temp = 296.7517
	-PotEng = -3915.4286 E_bond = 1.3549 E_angle = 2.7751
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7272
	-E_coul = 27090.9346 E_long = -31754.2203 Press = 43.6708
	-Volume = 11270.9338
	+ 2 0.957 5.48962e-06
	+ 2 104.52 0.000404879
	+---------------- Step 1825000 ----- CPU = 17402.3460 (sec) ----------------
	+TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041
	+PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253
	+E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272
	+Volume = 10895.7381
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 0.956971 5.59389e-06
	- 2 104.52 0.000452625
	----------------- Step 1830000 ----- CPU = 27680.8299 (sec) ----------------
	-TotEng = -3296.8774 KinEng = 644.6319 Temp = 298.7025
	-PotEng = -3941.5093 E_bond = 0.2194 E_angle = 2.1992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5597
	-E_coul = 27039.0508 E_long = -31755.5384 Press = 594.4294
	-Volume = 11015.8735
	+ 2 0.957009 7.99228e-06
	+ 2 104.52 0.000503309
	+---------------- Step 1830000 ----- CPU = 17450.7504 (sec) ----------------
	+TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818
	+PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019
	+E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429
	+Volume = 10849.9248
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 0.957 5.88482e-06
	- 2 104.52 0.000463851
	----------------- Step 1835000 ----- CPU = 27742.5423 (sec) ----------------
	-TotEng = -3249.0334 KinEng = 639.7787 Temp = 296.4537
	-PotEng = -3888.8121 E_bond = 0.2792 E_angle = 2.7131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4733
	-E_coul = 27130.1373 E_long = -31755.4150 Press = -38.0041
	-Volume = 11238.0689
	+ 2 0.957042 5.88317e-06
	+ 2 104.52 0.000508966
	+---------------- Step 1835000 ----- CPU = 17498.9376 (sec) ----------------
	+TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434
	+PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811
	+E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655
	+Volume = 11020.3809
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 0.956976 1.04797e-05
	- 2 104.52 0.000687523
	----------------- Step 1840000 ----- CPU = 27819.2110 (sec) ----------------
	-TotEng = -3274.8677 KinEng = 631.6885 Temp = 292.7050
	-PotEng = -3906.5562 E_bond = 2.4244 E_angle = 1.8557
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3693
	-E_coul = 27102.9145 E_long = -31754.1202 Press = 473.6008
	-Volume = 11001.0061
	+ 2 0.956974 8.643e-06
	+ 2 104.52 0.000531554
	+---------------- Step 1840000 ----- CPU = 17546.5030 (sec) ----------------
	+TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661
	+PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697
	+E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552
	+Volume = 10833.4780
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 0.957013 4.84677e-06
	- 2 104.52 0.000357606
	----------------- Step 1845000 ----- CPU = 27896.0504 (sec) ----------------
	-TotEng = -3319.6420 KinEng = 651.5521 Temp = 301.9092
	-PotEng = -3971.1941 E_bond = 0.3747 E_angle = 1.5598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3987
	-E_coul = 27026.7735 E_long = -31755.3008 Press = 79.8126
	-Volume = 10869.3783
	+ 2 0.956948 5.17103e-06
	+ 2 104.52 0.000408615
	+---------------- Step 1845000 ----- CPU = 17594.6604 (sec) ----------------
	+TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071
	+PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115
	+E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110
	+Volume = 11135.8353
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 0.957019 1.18601e-05
	- 2 104.52 0.000803444
	----------------- Step 1850000 ----- CPU = 27965.9284 (sec) ----------------
	-TotEng = -3198.7131 KinEng = 672.8224 Temp = 311.7652
	-PotEng = -3871.5355 E_bond = 0.4189 E_angle = 0.4030
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.5789
	-E_coul = 27201.3859 E_long = -31753.3222 Press = -765.9119
	-Volume = 11109.5252
	+ 2 0.956963 1.0239e-05
	+ 2 104.52 0.000685449
	+---------------- Step 1850000 ----- CPU = 17642.7636 (sec) ----------------
	+TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050
	+PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444
	+E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159
	+Volume = 11085.6671
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 0.95704 7.66556e-06
	- 2 104.52 0.000615605
	----------------- Step 1855000 ----- CPU = 28038.3789 (sec) ----------------
	-TotEng = -3290.7388 KinEng = 623.2793 Temp = 288.8084
	-PotEng = -3914.0181 E_bond = 0.1170 E_angle = 0.8877
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7158
	-E_coul = 27123.2989 E_long = -31755.0376 Press = -345.8591
	-Volume = 11117.3086
	+ 2 0.956979 1.42221e-05
	+ 2 104.52 0.000948358
	+---------------- Step 1855000 ----- CPU = 17690.7763 (sec) ----------------
	+TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452
	+PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923
	+E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238
	+Volume = 11211.6839
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 0.956977 5.97034e-06
	- 2 104.52 0.000651121
	----------------- Step 1860000 ----- CPU = 28126.3383 (sec) ----------------
	-TotEng = -3328.8683 KinEng = 640.9391 Temp = 296.9914
	-PotEng = -3969.8074 E_bond = 0.8188 E_angle = 0.9250
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9418
	-E_coul = 27043.0512 E_long = -31756.5442 Press = -581.3758
	-Volume = 11072.0615
	+ 2 0.957029 6.68623e-06
	+ 2 104.52 0.000456937
	+---------------- Step 1860000 ----- CPU = 17739.9150 (sec) ----------------
	+TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766
	+PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166
	+E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088
	+Volume = 11056.7880
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 0.956984 7.48569e-06
	- 2 104.52 0.000486435
	----------------- Step 1865000 ----- CPU = 28195.9186 (sec) ----------------
	-TotEng = -3281.7842 KinEng = 654.6748 Temp = 303.3561
	-PotEng = -3936.4590 E_bond = 0.1784 E_angle = 2.1611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5381
	-E_coul = 27107.4515 E_long = -31754.7881 Press = -629.3624
	-Volume = 11031.9695
	+ 2 0.95699 5.25444e-06
	+ 2 104.52 0.000516341
	+---------------- Step 1865000 ----- CPU = 17788.0477 (sec) ----------------
	+TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129
	+PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260
	+E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816
	+Volume = 11068.0230
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 0.956994 4.83943e-06
	- 2 104.52 0.000431083
	----------------- Step 1870000 ----- CPU = 28260.8289 (sec) ----------------
	-TotEng = -3298.6625 KinEng = 644.0867 Temp = 298.4499
	-PotEng = -3942.7492 E_bond = 0.5130 E_angle = 0.9629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9130
	-E_coul = 27070.2558 E_long = -31756.3940 Press = 128.9703
	-Volume = 10940.2209
	+ 2 0.956993 4.42897e-06
	+ 2 104.52 0.000432226
	+---------------- Step 1870000 ----- CPU = 17836.2293 (sec) ----------------
	+TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947
	+PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528
	+E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920
	+Volume = 10874.1728
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 0.957008 4.46698e-06
	- 2 104.52 0.00044493
	----------------- Step 1875000 ----- CPU = 28331.3619 (sec) ----------------
	-TotEng = -3307.7694 KinEng = 647.1483 Temp = 299.8686
	-PotEng = -3954.9177 E_bond = 1.4188 E_angle = 2.1791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8586
	-E_coul = 27060.4611 E_long = -31754.8353 Press = -238.4263
	-Volume = 10849.9488
	+ 2 0.957034 7.57984e-06
	+ 2 104.52 0.000579246
	+---------------- Step 1875000 ----- CPU = 17883.9462 (sec) ----------------
	+TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780
	+PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294
	+E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910
	+Volume = 11058.9377
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 0.956997 1.64757e-05
	- 2 104.52 0.0012384
	----------------- Step 1880000 ----- CPU = 28385.5927 (sec) ----------------
	-TotEng = -3285.7743 KinEng = 686.6814 Temp = 318.1870
	-PotEng = -3972.4557 E_bond = 0.0765 E_angle = 2.9689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0982
	-E_coul = 27001.0822 E_long = -31754.6815 Press = 447.7796
	-Volume = 11045.5164
	+ 2 0.956947 8.79465e-06
	+ 2 104.52 0.000800969
	+---------------- Step 1880000 ----- CPU = 17928.8938 (sec) ----------------
	+TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605
	+PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438
	+E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198
	+Volume = 10784.6532
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 0.957048 6.71329e-06
	- 2 104.52 0.00060144
	----------------- Step 1885000 ----- CPU = 28453.6777 (sec) ----------------
	-TotEng = -3284.4731 KinEng = 648.6610 Temp = 300.5695
	-PotEng = -3933.1341 E_bond = 0.8740 E_angle = 0.7706
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3751
	-E_coul = 27085.8015 E_long = -31752.9554 Press = 189.7169
	-Volume = 10773.3722
	+ 2 0.957029 5.58641e-06
	+ 2 104.52 0.000488078
	+---------------- Step 1885000 ----- CPU = 17974.6844 (sec) ----------------
	+TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782
	+PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332
	+E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917
	+Volume = 10809.1722
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 0.957037 1.07983e-05
	- 2 104.52 0.000861084
	----------------- Step 1890000 ----- CPU = 28529.1629 (sec) ----------------
	-TotEng = -3250.4471 KinEng = 690.2106 Temp = 319.8223
	-PotEng = -3940.6576 E_bond = 0.5399 E_angle = 2.7270
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9472
	-E_coul = 27075.0799 E_long = -31754.9516 Press = 214.3553
	-Volume = 11053.1800
	+ 2 0.95698 5.78715e-06
	+ 2 104.52 0.000497769
	+---------------- Step 1890000 ----- CPU = 18021.1274 (sec) ----------------
	+TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303
	+PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196
	+E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435
	+Volume = 10908.3814
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 0.956967 7.93085e-06
	- 2 104.52 0.000646256
	----------------- Step 1895000 ----- CPU = 28600.5034 (sec) ----------------
	-TotEng = -3332.7688 KinEng = 672.2248 Temp = 311.4882
	-PotEng = -4004.9936 E_bond = 0.8685 E_angle = 6.0736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.2234
	-E_coul = 26920.9621 E_long = -31756.1212 Press = 1149.9107
	-Volume = 10948.6895
	+ 2 0.956997 1.08629e-05
	+ 2 104.52 0.000810739
	+---------------- Step 1895000 ----- CPU = 18065.5895 (sec) ----------------
	+TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700
	+PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997
	+E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072
	+Volume = 10783.9115
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 0.956994 9.47871e-06
	- 2 104.52 0.000624046
	----------------- Step 1900000 ----- CPU = 28668.2986 (sec) ----------------
	-TotEng = -3279.0303 KinEng = 651.2325 Temp = 301.7611
	-PotEng = -3930.2628 E_bond = 1.1441 E_angle = 2.3914
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1237
	-E_coul = 27091.1420 E_long = -31755.0641 Press = -124.6208
	-Volume = 10955.4003
	+ 2 0.956963 4.97044e-06
	+ 2 104.52 0.000485627
	+---------------- Step 1900000 ----- CPU = 18110.7668 (sec) ----------------
	+TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693
	+PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999
	+E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874
	+Volume = 10889.1152
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 0.957013 7.68998e-06
	- 2 104.52 0.000603995
	----------------- Step 1905000 ----- CPU = 28731.8225 (sec) ----------------
	-TotEng = -3322.8069 KinEng = 653.6984 Temp = 302.9037
	-PotEng = -3976.5053 E_bond = 0.6626 E_angle = 1.6956
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6440
	-E_coul = 27054.3170 E_long = -31752.8245 Press = -541.9976
	-Volume = 10912.0413
	+ 2 0.957027 1.29693e-05
	+ 2 104.52 0.00113969
	+---------------- Step 1905000 ----- CPU = 18158.5080 (sec) ----------------
	+TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571
	+PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819
	+E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350
	+Volume = 10739.4901
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 0.957039 4.56237e-06
	- 2 104.52 0.00049379
	----------------- Step 1910000 ----- CPU = 28805.4929 (sec) ----------------
	-TotEng = -3257.9098 KinEng = 657.5751 Temp = 304.7000
	-PotEng = -3915.4849 E_bond = 0.9375 E_angle = 1.5442
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3321
	-E_coul = 27112.6181 E_long = -31755.9168 Press = -68.3145
	-Volume = 10941.5935
	+ 2 0.95706 8.61314e-06
	+ 2 104.52 0.000527818
	+---------------- Step 1910000 ----- CPU = 18206.9930 (sec) ----------------
	+TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288
	+PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038
	+E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574
	+Volume = 10947.7446
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 0.956968 8.64283e-06
	- 2 104.52 0.00113216
	----------------- Step 1915000 ----- CPU = 28866.7288 (sec) ----------------
	-TotEng = -3243.9573 KinEng = 670.7618 Temp = 310.8103
	-PotEng = -3914.7191 E_bond = 1.3493 E_angle = 0.8332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7467
	-E_coul = 27114.1258 E_long = -31754.7741 Press = -178.0315
	-Volume = 11232.7482
	+ 2 0.957011 5.38254e-06
	+ 2 104.52 0.000493962
	+---------------- Step 1915000 ----- CPU = 18255.9825 (sec) ----------------
	+TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365
	+PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271
	+E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694
	+Volume = 11046.2342
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 0.957012 9.44075e-06
	- 2 104.52 0.000503064
	----------------- Step 1920000 ----- CPU = 28930.9811 (sec) ----------------
	-TotEng = -3349.2938 KinEng = 647.2399 Temp = 299.9110
	-PotEng = -3996.5338 E_bond = 2.0207 E_angle = 0.9930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2840
	-E_coul = 26999.5337 E_long = -31753.3652 Press = 45.7202
	-Volume = 10903.1166
	+ 2 0.957003 6.73837e-06
	+ 2 104.52 0.000487341
	+---------------- Step 1920000 ----- CPU = 18304.9727 (sec) ----------------
	+TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086
	+PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565
	+E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068
	+Volume = 10832.7312
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 0.956942 5.2009e-06
	- 2 104.52 0.000550075
	----------------- Step 1925000 ----- CPU = 29012.5871 (sec) ----------------
	-TotEng = -3226.9472 KinEng = 673.6219 Temp = 312.1356
	-PotEng = -3900.5691 E_bond = 0.8358 E_angle = 2.0163
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5284
	-E_coul = 27120.7028 E_long = -31755.6525 Press = -78.6209
	-Volume = 11109.3412
	+ 2 0.956978 6.68442e-06
	+ 2 104.52 0.000657959
	+---------------- Step 1925000 ----- CPU = 18352.7388 (sec) ----------------
	+TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727
	+PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665
	+E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923
	+Volume = 11063.1986
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 0.956961 8.21372e-06
	- 2 104.52 0.000651323
	----------------- Step 1930000 ----- CPU = 29105.8933 (sec) ----------------
	-TotEng = -3249.7676 KinEng = 634.0492 Temp = 293.7988
	-PotEng = -3883.8168 E_bond = 1.5074 E_angle = 0.3308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8382
	-E_coul = 27174.3200 E_long = -31755.8132 Press = 78.9768
	-Volume = 10871.2416
	+ 2 0.957011 4.84113e-06
	+ 2 104.52 0.000477614
	+---------------- Step 1930000 ----- CPU = 18399.4244 (sec) ----------------
	+TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404
	+PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510
	+E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381
	+Volume = 11040.9196
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 0.956989 6.90837e-06
	- 2 104.52 0.000607843
	----------------- Step 1935000 ----- CPU = 29170.8181 (sec) ----------------
	-TotEng = -3256.8487 KinEng = 642.0550 Temp = 297.5085
	-PotEng = -3898.9037 E_bond = 0.4486 E_angle = 1.8225
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7264
	-E_coul = 27151.8372 E_long = -31754.7384 Press = 91.1159
	-Volume = 10756.6223
	+ 2 0.95703 7.28535e-06
	+ 2 104.52 0.000573541
	+---------------- Step 1935000 ----- CPU = 18447.3285 (sec) ----------------
	+TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350
	+PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306
	+E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598
	+Volume = 11030.5777
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 0.957044 5.15261e-06
	- 2 104.52 0.000408907
	----------------- Step 1940000 ----- CPU = 29243.3149 (sec) ----------------
	-TotEng = -3260.3120 KinEng = 645.7028 Temp = 299.1988
	-PotEng = -3906.0148 E_bond = 1.1628 E_angle = 1.7286
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5105
	-E_coul = 27053.6647 E_long = -31755.0815 Press = 1487.6943
	-Volume = 10879.7043
	+ 2 0.957051 7.82625e-06
	+ 2 104.52 0.000507891
	+---------------- Step 1940000 ----- CPU = 18496.0545 (sec) ----------------
	+TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908
	+PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518
	+E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905
	+Volume = 11051.2344
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 0.957047 1.61623e-05
	- 2 104.52 0.00156599
	----------------- Step 1945000 ----- CPU = 29320.2764 (sec) ----------------
	-TotEng = -3264.5131 KinEng = 667.9384 Temp = 309.5021
	-PotEng = -3932.4515 E_bond = 0.9841 E_angle = 1.7011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3281
	-E_coul = 27095.1550 E_long = -31755.6199 Press = -61.4933
	-Volume = 10894.6422
	+ 2 0.957041 7.47425e-06
	+ 2 104.52 0.000414658
	+---------------- Step 1945000 ----- CPU = 18543.9420 (sec) ----------------
	+TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808
	+PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182
	+E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628
	+Volume = 10616.5594
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 0.957016 2.72562e-05
	- 2 104.52 0.00166511
	----------------- Step 1950000 ----- CPU = 29408.2506 (sec) ----------------
	-TotEng = -3281.7730 KinEng = 654.6728 Temp = 303.3552
	-PotEng = -3936.4458 E_bond = 0.5163 E_angle = 0.7763
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9786
	-E_coul = 27080.2528 E_long = -31754.9698 Press = -192.2659
	-Volume = 11025.3772
	+ 2 0.956999 7.69569e-06
	+ 2 104.52 0.000579507
	+---------------- Step 1950000 ----- CPU = 18591.8830 (sec) ----------------
	+TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897
	+PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904
	+E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152
	+Volume = 11049.6384
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 0.957022 4.84137e-06
	- 2 104.52 0.000412614
	----------------- Step 1955000 ----- CPU = 29487.0728 (sec) ----------------
	-TotEng = -3234.5337 KinEng = 666.6734 Temp = 308.9159
	-PotEng = -3901.2071 E_bond = 0.6751 E_angle = 1.2599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9073
	-E_coul = 27110.9381 E_long = -31752.9875 Press = 511.8861
	-Volume = 11010.6780
	+ 2 0.956976 1.216e-05
	+ 2 104.52 0.00153349
	+---------------- Step 1955000 ----- CPU = 18639.9106 (sec) ----------------
	+TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189
	+PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091
	+E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312
	+Volume = 10851.9400
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 0.95693 4.83428e-06
	- 2 104.52 0.000419643
	----------------- Step 1960000 ----- CPU = 29575.5677 (sec) ----------------
	-TotEng = -3283.9693 KinEng = 618.4969 Temp = 286.5924
	-PotEng = -3902.4662 E_bond = 1.0120 E_angle = 0.8067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2938
	-E_coul = 27117.0943 E_long = -31754.6731 Press = 426.5881
	-Volume = 10870.3662
	+ 2 0.95699 8.48691e-06
	+ 2 104.52 0.00061512
	+---------------- Step 1960000 ----- CPU = 18687.9245 (sec) ----------------
	+TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973
	+PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123
	+E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373
	+Volume = 10947.6073
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 0.957074 4.85468e-06
	- 2 104.52 0.000553693
	----------------- Step 1965000 ----- CPU = 29660.6274 (sec) ----------------
	-TotEng = -3307.0727 KinEng = 658.2989 Temp = 305.0354
	-PotEng = -3965.3716 E_bond = 0.4931 E_angle = 1.8962
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5185
	-E_coul = 27036.4482 E_long = -31755.7277 Press = 17.6807
	-Volume = 11071.2021
	+ 2 0.956978 6.27681e-06
	+ 2 104.52 0.000480132
	+---------------- Step 1965000 ----- CPU = 18735.5859 (sec) ----------------
	+TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704
	+PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699
	+E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134
	+Volume = 11057.8622
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 0.957021 1.33769e-05
	- 2 104.52 0.000728621
	----------------- Step 1970000 ----- CPU = 29737.3947 (sec) ----------------
	-TotEng = -3294.1738 KinEng = 642.2971 Temp = 297.6207
	-PotEng = -3936.4709 E_bond = 1.1545 E_angle = 0.8349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2517
	-E_coul = 27050.4265 E_long = -31753.1386 Press = 447.5191
	-Volume = 10941.6757
	+ 2 0.956956 5.40465e-06
	+ 2 104.52 0.000462651
	+---------------- Step 1970000 ----- CPU = 18784.1087 (sec) ----------------
	+TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696
	+PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876
	+E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180
	+Volume = 11037.6740
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 0.957019 9.76477e-06
	- 2 104.52 0.000675492
	----------------- Step 1975000 ----- CPU = 29807.0291 (sec) ----------------
	-TotEng = -3231.3101 KinEng = 673.3607 Temp = 312.0146
	-PotEng = -3904.6709 E_bond = 0.6560 E_angle = 0.8101
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1986
	-E_coul = 27132.2359 E_long = -31749.5714 Press = -275.3654
	-Volume = 11119.6174
	+ 2 0.956982 7.50841e-06
	+ 2 104.52 0.000512176
	+---------------- Step 1975000 ----- CPU = 18831.7384 (sec) ----------------
	+TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238
	+PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370
	+E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174
	+Volume = 11185.9876
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 0.957119 6.21425e-06
	- 2 104.52 0.000460122
	----------------- Step 1980000 ----- CPU = 29874.9213 (sec) ----------------
	-TotEng = -3339.7428 KinEng = 644.0560 Temp = 298.4357
	-PotEng = -3983.7988 E_bond = 0.9123 E_angle = 0.9178
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3271
	-E_coul = 27040.7042 E_long = -31755.6603 Press = -138.4657
	-Volume = 10692.9318
	+ 2 0.956966 5.44033e-06
	+ 2 104.52 0.000572872
	+---------------- Step 1980000 ----- CPU = 18880.1463 (sec) ----------------
	+TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964
	+PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851
	+E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153
	+Volume = 10948.0469
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 0.95701 4.42432e-06
	- 2 104.52 0.00064259
	----------------- Step 1985000 ----- CPU = 29940.5978 (sec) ----------------
	-TotEng = -3328.3566 KinEng = 660.4884 Temp = 306.0499
	-PotEng = -3988.8450 E_bond = 0.6222 E_angle = 1.6299
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7403
	-E_coul = 26988.6022 E_long = -31755.4395 Press = 674.1836
	-Volume = 10929.8704
	+ 2 0.957027 6.15912e-06
	+ 2 104.52 0.000853542
	+---------------- Step 1985000 ----- CPU = 18929.4453 (sec) ----------------
	+TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476
	+PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371
	+E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352
	+Volume = 11078.3293
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 0.957016 8.22314e-06
	- 2 104.52 0.000737377
	----------------- Step 1990000 ----- CPU = 30003.0836 (sec) ----------------
	-TotEng = -3213.3261 KinEng = 683.1425 Temp = 316.5472
	-PotEng = -3896.4686 E_bond = 0.8871 E_angle = 0.9828
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0308
	-E_coul = 27133.2924 E_long = -31749.6615 Press = -244.1562
	-Volume = 11101.0239
	+ 2 0.957034 6.57687e-06
	+ 2 104.52 0.000489643
	+---------------- Step 1990000 ----- CPU = 18977.3309 (sec) ----------------
	+TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385
	+PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295
	+E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296
	+Volume = 11088.3398
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 0.957059 6.86068e-06
	- 2 104.52 0.000451512
	----------------- Step 1995000 ----- CPU = 30082.0254 (sec) ----------------
	-TotEng = -3339.2407 KinEng = 633.4968 Temp = 293.5429
	-PotEng = -3972.7375 E_bond = 1.0498 E_angle = 3.2637
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8756
	-E_coul = 27018.1348 E_long = -31754.0615 Press = 124.3294
	-Volume = 10922.1502
	+ 2 0.95701 4.7425e-06
	+ 2 104.52 0.000433122
	+---------------- Step 1995000 ----- CPU = 19024.1304 (sec) ----------------
	+TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064
	+PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452
	+E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787
	+Volume = 11022.3168
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 0.956965 5.03495e-06
	- 2 104.52 0.000389178
	----------------- Step 2000000 ----- CPU = 30169.6468 (sec) ----------------
	-TotEng = -3277.1666 KinEng = 648.6847 Temp = 300.5805
	-PotEng = -3925.8513 E_bond = 1.4257 E_angle = 2.8657
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7480
	-E_coul = 27080.4366 E_long = -31756.3273 Press = 395.9891
	-Volume = 10795.2144
	+ 2 0.957033 1.14314e-05
	+ 2 104.52 0.00119721
	+---------------- Step 2000000 ----- CPU = 19073.1388 (sec) ----------------
	+TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651
	+PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196
	+E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246
	+Volume = 10865.5761
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 0.956971 1.49185e-05
	- 2 104.52 0.00173833
	----------------- Step 2005000 ----- CPU = 30245.2926 (sec) ----------------
	-TotEng = -3308.1058 KinEng = 648.0004 Temp = 300.2634
	-PotEng = -3956.1062 E_bond = 1.5090 E_angle = 1.3970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7524
	-E_coul = 27040.6253 E_long = -31754.3899 Press = 451.6206
	-Volume = 10794.6850
	+ 2 0.956986 9.92551e-06
	+ 2 104.52 0.000898676
	+---------------- Step 2005000 ----- CPU = 19119.0893 (sec) ----------------
	+TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691
	+PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739
	+E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333
	+Volume = 11126.2839
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 0.957013 4.8996e-06
	- 2 104.52 0.000419492
	----------------- Step 2010000 ----- CPU = 30325.6747 (sec) ----------------
	-TotEng = -3399.3446 KinEng = 620.0530 Temp = 287.3135
	-PotEng = -4019.3976 E_bond = 1.9679 E_angle = 2.6014
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2267
	-E_coul = 26927.9026 E_long = -31755.0961 Press = 467.0488
	-Volume = 10888.6635
	+ 2 0.956981 5.60134e-06
	+ 2 104.52 0.000505603
	+---------------- Step 2010000 ----- CPU = 19165.1649 (sec) ----------------
	+TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109
	+PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899
	+E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912
	+Volume = 10880.4769
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 0.957007 8.19958e-06
	- 2 104.52 0.000526565
	----------------- Step 2015000 ----- CPU = 30387.8529 (sec) ----------------
	-TotEng = -3330.1436 KinEng = 648.5410 Temp = 300.5139
	-PotEng = -3978.6846 E_bond = 0.9274 E_angle = 1.8520
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2100
	-E_coul = 27020.3811 E_long = -31756.0552 Press = -257.5962
	-Volume = 11129.5273
	+ 2 0.956975 8.4519e-06
	+ 2 104.52 0.000597865
	+---------------- Step 2015000 ----- CPU = 19211.2591 (sec) ----------------
	+TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597
	+PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653
	+E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555
	+Volume = 11072.4414
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 0.956994 5.44757e-06
	- 2 104.52 0.00046204
	----------------- Step 2020000 ----- CPU = 30469.7161 (sec) ----------------
	-TotEng = -3305.9316 KinEng = 669.2228 Temp = 310.0972
	-PotEng = -3975.1544 E_bond = 1.8811 E_angle = 2.7622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7073
	-E_coul = 26989.1031 E_long = -31755.6081 Press = 361.1375
	-Volume = 11116.3357
	+ 2 0.957002 4.63307e-06
	+ 2 104.52 0.000452049
	+---------------- Step 2020000 ----- CPU = 19258.4315 (sec) ----------------
	+TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455
	+PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325
	+E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539
	+Volume = 10950.7492
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 0.957105 1.10726e-05
	- 2 104.52 0.000599559
	----------------- Step 2025000 ----- CPU = 30551.8022 (sec) ----------------
	-TotEng = -3309.4435 KinEng = 659.4141 Temp = 305.5522
	-PotEng = -3968.8577 E_bond = 0.4213 E_angle = 3.0228
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6844
	-E_coul = 27029.6485 E_long = -31757.6345 Press = 248.7064
	-Volume = 10861.1406
	+ 2 0.956987 1.35275e-05
	+ 2 104.52 0.0011688
	+---------------- Step 2025000 ----- CPU = 19305.2265 (sec) ----------------
	+TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948
	+PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536
	+E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121
	+Volume = 10807.1391
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 0.956968 1.0912e-05
	- 2 104.52 0.00103996
	----------------- Step 2030000 ----- CPU = 30627.8606 (sec) ----------------
	-TotEng = -3269.8263 KinEng = 640.3664 Temp = 296.7260
	-PotEng = -3910.1927 E_bond = 0.2536 E_angle = 1.2897
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6504
	-E_coul = 27113.1128 E_long = -31757.4992 Press = 101.2168
	-Volume = 11033.9784
	+ 2 0.956976 5.22908e-06
	+ 2 104.52 0.000378366
	+---------------- Step 2030000 ----- CPU = 19353.9682 (sec) ----------------
	+TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550
	+PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868
	+E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502
	+Volume = 11164.3265
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 0.956967 7.47521e-06
	- 2 104.52 0.000496122
	----------------- Step 2035000 ----- CPU = 30708.0616 (sec) ----------------
	-TotEng = -3252.1072 KinEng = 678.7677 Temp = 314.5200
	-PotEng = -3930.8749 E_bond = 0.0400 E_angle = 1.2246
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7155
	-E_coul = 27067.2516 E_long = -31755.1066 Press = 232.7170
	-Volume = 11043.6859
	+ 2 0.956996 7.66432e-06
	+ 2 104.52 0.00050343
	+---------------- Step 2035000 ----- CPU = 19402.5992 (sec) ----------------
	+TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106
	+PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264
	+E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494
	+Volume = 10992.9062
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 0.956991 1.04218e-05
	- 2 104.52 0.00077097
	----------------- Step 2040000 ----- CPU = 30790.4283 (sec) ----------------
	-TotEng = -3296.4380 KinEng = 674.8366 Temp = 312.6985
	-PotEng = -3971.2746 E_bond = 0.1723 E_angle = 1.5116
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3817
	-E_coul = 26976.1769 E_long = -31753.5170 Press = 1352.8616
	-Volume = 10885.0245
	+ 2 0.956994 6.35607e-06
	+ 2 104.52 0.000570012
	+---------------- Step 2040000 ----- CPU = 19451.0663 (sec) ----------------
	+TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303
	+PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490
	+E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476
	+Volume = 10953.3475
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 0.956994 5.6155e-06
	- 2 104.52 0.000392626
	----------------- Step 2045000 ----- CPU = 30866.1809 (sec) ----------------
	-TotEng = -3228.3532 KinEng = 667.6895 Temp = 309.3867
	-PotEng = -3896.0427 E_bond = 0.7438 E_angle = 0.4056
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 639.8249
	-E_coul = 27217.4956 E_long = -31754.5126 Press = -1680.0099
	-Volume = 11076.1455
	+ 2 0.957025 5.74219e-06
	+ 2 104.52 0.000416179
	+---------------- Step 2045000 ----- CPU = 19500.0833 (sec) ----------------
	+TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902
	+PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749
	+E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494
	+Volume = 10932.3781
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 0.956986 5.21621e-06
	- 2 104.52 0.000412985
	----------------- Step 2050000 ----- CPU = 30937.4430 (sec) ----------------
	-TotEng = -3257.2762 KinEng = 668.3249 Temp = 309.6811
	-PotEng = -3925.6010 E_bond = 0.4843 E_angle = 0.7886
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4177
	-E_coul = 27021.3060 E_long = -31753.5976 Press = 1710.5890
	-Volume = 10946.9969
	+ 2 0.956999 5.70922e-06
	+ 2 104.52 0.000407692
	+---------------- Step 2050000 ----- CPU = 19548.1724 (sec) ----------------
	+TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104
	+PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741
	+E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142
	+Volume = 11258.9620
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 0.956986 4.60511e-06
	- 2 104.52 0.000480322
	----------------- Step 2055000 ----- CPU = 31024.0449 (sec) ----------------
	-TotEng = -3279.6427 KinEng = 662.2234 Temp = 306.8539
	-PotEng = -3941.8661 E_bond = 0.7201 E_angle = 0.7503
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8506
	-E_coul = 27098.4110 E_long = -31750.5980 Press = -602.1690
	-Volume = 10981.2651
	+ 2 0.956979 6.82178e-06
	+ 2 104.52 0.000508389
	+---------------- Step 2055000 ----- CPU = 19596.9648 (sec) ----------------
	+TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641
	+PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845
	+E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213
	+Volume = 10668.4942
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 0.956964 6.41402e-06
	- 2 104.52 0.000541542
	----------------- Step 2060000 ----- CPU = 31106.0032 (sec) ----------------
	-TotEng = -3234.1694 KinEng = 668.4016 Temp = 309.7167
	-PotEng = -3902.5710 E_bond = 0.7602 E_angle = 0.9767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4125
	-E_coul = 27108.7201 E_long = -31754.4404 Press = 356.9131
	-Volume = 11196.6314
	+ 2 0.956982 1.04228e-05
	+ 2 104.52 0.000911313
	+---------------- Step 2060000 ----- CPU = 19645.2341 (sec) ----------------
	+TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656
	+PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524
	+E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332
	+Volume = 11101.2497
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 0.956928 4.10307e-06
	- 2 104.52 0.000393076
	----------------- Step 2065000 ----- CPU = 31189.2661 (sec) ----------------
	-TotEng = -3296.8728 KinEng = 629.5232 Temp = 291.7017
	-PotEng = -3926.3960 E_bond = 0.6306 E_angle = 1.9791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6137
	-E_coul = 27062.3982 E_long = -31755.0177 Press = 327.2182
	-Volume = 11063.4928
	+ 2 0.956948 5.17018e-06
	+ 2 104.52 0.00045293
	+---------------- Step 2065000 ----- CPU = 19693.3321 (sec) ----------------
	+TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192
	+PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463
	+E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374
	+Volume = 11099.9248
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 0.956983 5.19998e-06
	- 2 104.52 0.000411178
	----------------- Step 2070000 ----- CPU = 31271.0293 (sec) ----------------
	-TotEng = -3291.6548 KinEng = 663.2538 Temp = 307.3314
	-PotEng = -3954.9086 E_bond = 0.6268 E_angle = 1.7131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3192
	-E_coul = 27059.2525 E_long = -31753.8202 Press = -223.8784
	-Volume = 11041.8063
	+ 2 0.957011 5.38749e-06
	+ 2 104.52 0.000414238
	+---------------- Step 2070000 ----- CPU = 19740.5550 (sec) ----------------
	+TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395
	+PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043
	+E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307
	+Volume = 11004.0755
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 0.957007 7.63562e-06
	- 2 104.52 0.000431001
	----------------- Step 2075000 ----- CPU = 31358.8323 (sec) ----------------
	-TotEng = -3245.8875 KinEng = 632.6836 Temp = 293.1661
	-PotEng = -3878.5711 E_bond = 0.5230 E_angle = 1.8061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0442
	-E_coul = 27153.7417 E_long = -31755.6861 Press = 248.1321
	-Volume = 10931.6711
	+ 2 0.956973 4.94026e-06
	+ 2 104.52 0.00040874
	+---------------- Step 2075000 ----- CPU = 19788.4960 (sec) ----------------
	+TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418
	+PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084
	+E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225
	+Volume = 11030.6751
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 0.956973 8.35979e-06
	- 2 104.52 0.000494163
	----------------- Step 2080000 ----- CPU = 31433.1860 (sec) ----------------
	-TotEng = -3253.1504 KinEng = 665.2594 Temp = 308.2607
	-PotEng = -3918.4097 E_bond = 0.5161 E_angle = 1.2696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7823
	-E_coul = 27090.1031 E_long = -31753.0808 Press = 227.7026
	-Volume = 11135.3613
	+ 2 0.956944 6.10331e-06
	+ 2 104.52 0.000514957
	+---------------- Step 2080000 ----- CPU = 19836.9537 (sec) ----------------
	+TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113
	+PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955
	+E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741
	+Volume = 10927.7605
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 0.95699 9.77228e-06
	- 2 104.52 0.000880813
	----------------- Step 2085000 ----- CPU = 31518.7402 (sec) ----------------
	-TotEng = -3315.7365 KinEng = 655.2108 Temp = 303.6045
	-PotEng = -3970.9472 E_bond = 0.7215 E_angle = 0.7026
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0092
	-E_coul = 27099.7683 E_long = -31756.1487 Press = -1855.9923
	-Volume = 11382.0878
	+ 2 0.957002 7.25198e-06
	+ 2 104.52 0.000529256
	+---------------- Step 2085000 ----- CPU = 19885.8409 (sec) ----------------
	+TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473
	+PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546
	+E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545
	+Volume = 10972.7950
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 0.956976 6.58977e-06
	- 2 104.52 0.000458803
	----------------- Step 2090000 ----- CPU = 31600.4463 (sec) ----------------
	-TotEng = -3251.1409 KinEng = 676.4676 Temp = 313.4542
	-PotEng = -3927.6085 E_bond = 0.6104 E_angle = 1.8067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6538
	-E_coul = 27116.4964 E_long = -31756.1757 Press = -333.9295
	-Volume = 10991.2649
	+ 2 0.956936 1.47767e-05
	+ 2 104.52 0.00108554
	+---------------- Step 2090000 ----- CPU = 19934.0495 (sec) ----------------
	+TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670
	+PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160
	+E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600
	+Volume = 11095.9380
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 0.956956 5.79218e-06
	- 2 104.52 0.000489861
	----------------- Step 2095000 ----- CPU = 31676.3750 (sec) ----------------
	-TotEng = -3299.6577 KinEng = 632.9496 Temp = 293.2893
	-PotEng = -3932.6073 E_bond = 0.1044 E_angle = 3.0590
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3701
	-E_coul = 27104.0379 E_long = -31751.1788 Press = -724.5673
	-Volume = 11212.1084
	+ 2 0.956959 6.96884e-06
	+ 2 104.52 0.000622127
	+---------------- Step 2095000 ----- CPU = 19980.3104 (sec) ----------------
	+TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836
	+PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118
	+E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800
	+Volume = 11083.8060
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 0.957029 1.05574e-05
	- 2 104.52 0.000885468
	----------------- Step 2100000 ----- CPU = 31763.9506 (sec) ----------------
	-TotEng = -3325.7308 KinEng = 619.8845 Temp = 287.2354
	-PotEng = -3945.6154 E_bond = 1.0685 E_angle = 1.2316
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5716
	-E_coul = 27013.8011 E_long = -31753.2882 Press = 852.5203
	-Volume = 10940.4776
	+ 2 0.956979 5.07322e-06
	+ 2 104.52 0.000615103
	+---------------- Step 2100000 ----- CPU = 20027.8549 (sec) ----------------
	+TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607
	+PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446
	+E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333
	+Volume = 11000.4286
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 0.95703 6.51576e-06
	- 2 104.52 0.000627209
	----------------- Step 2105000 ----- CPU = 31835.5997 (sec) ----------------
	-TotEng = -3289.8511 KinEng = 637.3560 Temp = 295.3311
	-PotEng = -3927.2071 E_bond = 1.3993 E_angle = 1.9265
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0280
	-E_coul = 27095.3967 E_long = -31753.9576 Press = -278.4588
	-Volume = 11094.1319
	+ 2 0.957026 9.04336e-06
	+ 2 104.52 0.000501992
	+---------------- Step 2105000 ----- CPU = 20074.5644 (sec) ----------------
	+TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796
	+PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766
	+E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908
	+Volume = 10918.3228
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 0.956993 4.67029e-06
	- 2 104.52 0.000409414
	----------------- Step 2110000 ----- CPU = 31902.3349 (sec) ----------------
	-TotEng = -3331.7607 KinEng = 654.9921 Temp = 303.5031
	-PotEng = -3986.7527 E_bond = 1.3801 E_angle = 2.4487
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4068
	-E_coul = 27023.7010 E_long = -31756.6893 Press = -38.6561
	-Volume = 10830.3905
	+ 2 0.957028 1.98762e-05
	+ 2 104.52 0.00142427
	+---------------- Step 2110000 ----- CPU = 20124.0278 (sec) ----------------
	+TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741
	+PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268
	+E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897
	+Volume = 10788.4492
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 0.956982 6.20433e-06
	- 2 104.52 0.000774047
	----------------- Step 2115000 ----- CPU = 31967.7830 (sec) ----------------
	-TotEng = -3289.0281 KinEng = 638.8168 Temp = 296.0080
	-PotEng = -3927.8449 E_bond = 1.0463 E_angle = 2.9873
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7756
	-E_coul = 27025.4151 E_long = -31753.0693 Press = 1144.5012
	-Volume = 11045.4308
	+ 2 0.956982 7.21593e-06
	+ 2 104.52 0.000710691
	+---------------- Step 2115000 ----- CPU = 20173.0245 (sec) ----------------
	+TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195
	+PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924
	+E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239
	+Volume = 11060.5154
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 0.957056 6.64277e-06
	- 2 104.52 0.000553405
	----------------- Step 2120000 ----- CPU = 32033.0182 (sec) ----------------
	-TotEng = -3312.4665 KinEng = 638.9839 Temp = 296.0854
	-PotEng = -3951.4504 E_bond = 1.4262 E_angle = 1.6062
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0967
	-E_coul = 27042.7451 E_long = -31754.3246 Press = 147.3722
	-Volume = 11145.9547
	+ 2 0.95702 6.05763e-06
	+ 2 104.52 0.000493375
	+---------------- Step 2120000 ----- CPU = 20221.3832 (sec) ----------------
	+TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229
	+PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958
	+E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767
	+Volume = 11134.4462
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 0.957003 5.77804e-06
	- 2 104.52 0.000478871
	----------------- Step 2125000 ----- CPU = 32113.1677 (sec) ----------------
	-TotEng = -3355.8516 KinEng = 637.9361 Temp = 295.5999
	-PotEng = -3993.7877 E_bond = 1.1743 E_angle = 0.6362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.7129
	-E_coul = 26944.3453 E_long = -31751.6564 Press = 771.2933
	-Volume = 11008.2922
	+ 2 0.956966 8.13861e-06
	+ 2 104.52 0.000748499
	+---------------- Step 2125000 ----- CPU = 20269.9940 (sec) ----------------
	+TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338
	+PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964
	+E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923
	+Volume = 11050.8254
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 0.957013 4.30406e-06
	- 2 104.52 0.000440909
	----------------- Step 2130000 ----- CPU = 32172.6924 (sec) ----------------
	-TotEng = -3280.4111 KinEng = 649.0582 Temp = 300.7536
	-PotEng = -3929.4693 E_bond = 0.5398 E_angle = 1.1084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4161
	-E_coul = 27123.5364 E_long = -31755.0700 Press = -366.0329
	-Volume = 10767.5965
	+ 2 0.957029 1.2768e-05
	+ 2 104.52 0.00112209
	+---------------- Step 2130000 ----- CPU = 20315.7423 (sec) ----------------
	+TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012
	+PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102
	+E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986
	+Volume = 11102.4422
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 0.957058 7.4066e-06
	- 2 104.52 0.000619743
	----------------- Step 2135000 ----- CPU = 32257.5763 (sec) ----------------
	-TotEng = -3339.0690 KinEng = 640.0487 Temp = 296.5788
	-PotEng = -3979.1177 E_bond = 0.4579 E_angle = 2.4359
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4915
	-E_coul = 27039.4362 E_long = -31756.9392 Press = -128.1865
	-Volume = 10905.1400
	+ 2 0.95696 6.05079e-06
	+ 2 104.52 0.000488414
	+---------------- Step 2135000 ----- CPU = 20361.8381 (sec) ----------------
	+TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228
	+PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547
	+E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126
	+Volume = 10813.5303
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 0.95699 1.03554e-05
	- 2 104.52 0.00062245
	----------------- Step 2140000 ----- CPU = 32330.4004 (sec) ----------------
	-TotEng = -3360.5271 KinEng = 624.3220 Temp = 289.2916
	-PotEng = -3984.8491 E_bond = 0.2640 E_angle = 1.5714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3075
	-E_coul = 26971.4894 E_long = -31752.4813 Press = 841.7278
	-Volume = 10952.6475
	+ 2 0.956966 4.76881e-06
	+ 2 104.52 0.000432965
	+---------------- Step 2140000 ----- CPU = 20407.2655 (sec) ----------------
	+TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451
	+PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393
	+E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957
	+Volume = 10897.8525
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 0.956946 5.12292e-06
	- 2 104.52 0.000475067
	----------------- Step 2145000 ----- CPU = 32399.7742 (sec) ----------------
	-TotEng = -3355.2514 KinEng = 629.4502 Temp = 291.6678
	-PotEng = -3984.7016 E_bond = 1.0677 E_angle = 0.8577
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3663
	-E_coul = 26988.3372 E_long = -31752.3304 Press = 647.8159
	-Volume = 10854.5642
	+ 2 0.956928 5.35552e-06
	+ 2 104.52 0.00054203
	+---------------- Step 2145000 ----- CPU = 20452.1492 (sec) ----------------
	+TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594
	+PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811
	+E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857
	+Volume = 11092.2877
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 0.957066 7.44063e-06
	- 2 104.52 0.000607598
	----------------- Step 2150000 ----- CPU = 32473.4626 (sec) ----------------
	-TotEng = -3331.6733 KinEng = 673.2115 Temp = 311.9454
	-PotEng = -4004.8847 E_bond = 0.3201 E_angle = 0.9313
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7546
	-E_coul = 27011.0854 E_long = -31754.9761 Press = -405.3197
	-Volume = 10878.0339
	+ 2 0.956965 6.24372e-06
	+ 2 104.52 0.000486739
	+---------------- Step 2150000 ----- CPU = 20497.1540 (sec) ----------------
	+TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337
	+PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
	+E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924
	+Volume = 11115.4344
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 0.956953 8.38363e-06
	- 2 104.52 0.000513803
	----------------- Step 2155000 ----- CPU = 32551.3643 (sec) ----------------
	-TotEng = -3262.3662 KinEng = 628.7432 Temp = 291.3402
	-PotEng = -3891.1094 E_bond = 1.7820 E_angle = 0.9088
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9586
	-E_coul = 27127.1324 E_long = -31751.8912 Press = 92.4387
	-Volume = 10999.5381
	+ 2 0.957016 6.07932e-06
	+ 2 104.52 0.000429598
	+---------------- Step 2155000 ----- CPU = 20544.8138 (sec) ----------------
	+TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564
	+PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066
	+E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165
	+Volume = 10905.5975
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 0.956971 6.03098e-06
	- 2 104.52 0.000660008
	----------------- Step 2160000 ----- CPU = 32628.6883 (sec) ----------------
	-TotEng = -3289.2999 KinEng = 656.6329 Temp = 304.2634
	-PotEng = -3945.9328 E_bond = 1.5545 E_angle = 2.1599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7526
	-E_coul = 27043.5703 E_long = -31755.9701 Press = 542.3903
	-Volume = 10886.9244
	+ 2 0.956949 7.62147e-06
	+ 2 104.52 0.000504499
	+---------------- Step 2160000 ----- CPU = 20593.3348 (sec) ----------------
	+TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120
	+PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650
	+E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692
	+Volume = 11099.8765
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 0.95705 6.15134e-06
	- 2 104.52 0.000576253
	----------------- Step 2165000 ----- CPU = 32705.3990 (sec) ----------------
	-TotEng = -3305.8862 KinEng = 638.1353 Temp = 295.6922
	-PotEng = -3944.0215 E_bond = 1.3481 E_angle = 1.7853
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9555
	-E_coul = 27020.5724 E_long = -31756.6828 Press = 999.5621
	-Volume = 11000.2462
	+ 2 0.957038 4.44542e-06
	+ 2 104.52 0.000412884
	+---------------- Step 2165000 ----- CPU = 20642.8155 (sec) ----------------
	+TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877
	+PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624
	+E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026
	+Volume = 10863.9628
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 0.95704 1.46118e-05
	- 2 104.52 0.00145565
	----------------- Step 2170000 ----- CPU = 32787.0330 (sec) ----------------
	-TotEng = -3324.4990 KinEng = 610.9646 Temp = 283.1022
	-PotEng = -3935.4636 E_bond = 2.3992 E_angle = 2.6014
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1013
	-E_coul = 27052.8514 E_long = -31754.4169 Press = 768.2913
	-Volume = 10882.9309
	+ 2 0.957054 5.22967e-06
	+ 2 104.52 0.000480017
	+---------------- Step 2170000 ----- CPU = 20691.6042 (sec) ----------------
	+TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557
	+PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045
	+E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811
	+Volume = 11090.4381
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 0.957048 5.2915e-06
	- 2 104.52 0.000475023
	----------------- Step 2175000 ----- CPU = 32879.6097 (sec) ----------------
	-TotEng = -3319.5455 KinEng = 639.9431 Temp = 296.5299
	-PotEng = -3959.4886 E_bond = 0.9807 E_angle = 0.2662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2212
	-E_coul = 27056.6503 E_long = -31755.6069 Press = -457.5575
	-Volume = 11159.5720
	+ 2 0.956982 4.94784e-06
	+ 2 104.52 0.000392245
	+---------------- Step 2175000 ----- CPU = 20739.3712 (sec) ----------------
	+TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805
	+PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844
	+E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105
	+Volume = 11002.4208
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 0.957036 6.8848e-06
	- 2 104.52 0.000492483
	----------------- Step 2180000 ----- CPU = 32958.1179 (sec) ----------------
	-TotEng = -3355.9544 KinEng = 614.0861 Temp = 284.5486
	-PotEng = -3970.0406 E_bond = 1.5864 E_angle = 1.2906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8558
	-E_coul = 27042.6739 E_long = -31756.4471 Press = -374.1309
	-Volume = 10954.5426
	+ 2 0.956987 9.19998e-06
	+ 2 104.52 0.00079501
	+---------------- Step 2180000 ----- CPU = 20786.8514 (sec) ----------------
	+TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384
	+PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271
	+E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931
	+Volume = 11034.7589
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 0.957057 5.84455e-06
	- 2 104.52 0.000570651
	----------------- Step 2185000 ----- CPU = 33032.5495 (sec) ----------------
	-TotEng = -3306.8298 KinEng = 648.7294 Temp = 300.6012
	-PotEng = -3955.5592 E_bond = 1.8529 E_angle = 1.0228
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0277
	-E_coul = 27087.9313 E_long = -31754.3939 Press = 85.3291
	-Volume = 10633.1798
	+ 2 0.957003 5.91898e-06
	+ 2 104.52 0.000498249
	+---------------- Step 2185000 ----- CPU = 20834.4185 (sec) ----------------
	+TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707
	+PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634
	+E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233
	+Volume = 11044.5061
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 0.956978 4.34326e-06
	- 2 104.52 0.000404813
	----------------- Step 2190000 ----- CPU = 33086.6231 (sec) ----------------
	-TotEng = -3289.4547 KinEng = 664.9104 Temp = 308.0990
	-PotEng = -3954.3651 E_bond = 0.6515 E_angle = 1.1374
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4527
	-E_coul = 27102.6876 E_long = -31752.2942 Press = -469.9278
	-Volume = 10775.4059
	+ 2 0.957003 1.53275e-05
	+ 2 104.52 0.00175724
	+---------------- Step 2190000 ----- CPU = 20882.3311 (sec) ----------------
	+TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658
	+PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522
	+E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270
	+Volume = 10817.5013
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 0.95699 1.06403e-05
	- 2 104.52 0.000557986
	----------------- Step 2195000 ----- CPU = 33151.7623 (sec) ----------------
	-TotEng = -3264.9434 KinEng = 664.2585 Temp = 307.7969
	-PotEng = -3929.2020 E_bond = 1.0352 E_angle = 0.8257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7611
	-E_coul = 27130.2612 E_long = -31755.0852 Press = -860.9898
	-Volume = 11061.7801
	+ 2 0.956958 7.19369e-06
	+ 2 104.52 0.000731135
	+---------------- Step 2195000 ----- CPU = 20929.5619 (sec) ----------------
	+TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966
	+PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162
	+E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591
	+Volume = 11347.6522
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 0.956992 4.6984e-06
	- 2 104.52 0.000381586
	----------------- Step 2200000 ----- CPU = 33243.2045 (sec) ----------------
	-TotEng = -3307.2353 KinEng = 637.4334 Temp = 295.3670
	-PotEng = -3944.6687 E_bond = 0.5280 E_angle = 1.1215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3163
	-E_coul = 27067.3737 E_long = -31752.0082 Press = 186.0611
	-Volume = 10855.6598
	+ 2 0.957036 4.53987e-06
	+ 2 104.52 0.000380317
	+---------------- Step 2200000 ----- CPU = 20977.4012 (sec) ----------------
	+TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263
	+PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157
	+E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468
	+Volume = 11019.8283
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 0.957001 6.24766e-06
	- 2 104.52 0.000416375
	----------------- Step 2205000 ----- CPU = 33330.8341 (sec) ----------------
	-TotEng = -3266.4511 KinEng = 645.9537 Temp = 299.3150
	-PotEng = -3912.4048 E_bond = 0.2879 E_angle = 1.4656
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0611
	-E_coul = 27111.0654 E_long = -31753.2847 Press = 136.8855
	-Volume = 11011.0948
	+ 2 0.957005 6.15414e-06
	+ 2 104.52 0.000479957
	+---------------- Step 2205000 ----- CPU = 21026.0229 (sec) ----------------
	+TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044
	+PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816
	+E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655
	+Volume = 10948.1892
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 0.95696 1.43046e-05
	- 2 104.52 0.00139301
	----------------- Step 2210000 ----- CPU = 33411.7047 (sec) ----------------
	-TotEng = -3327.0762 KinEng = 658.6577 Temp = 305.2017
	-PotEng = -3985.7339 E_bond = 0.3402 E_angle = 1.1682
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3499
	-E_coul = 27018.7303 E_long = -31752.3225 Press = 281.9891
	-Volume = 10815.1871
	+ 2 0.957039 9.45652e-06
	+ 2 104.52 0.000830135
	+---------------- Step 2210000 ----- CPU = 21074.8764 (sec) ----------------
	+TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451
	+PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792
	+E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441
	+Volume = 11051.2318
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 0.957018 4.47691e-06
	- 2 104.52 0.000404693
	----------------- Step 2215000 ----- CPU = 33500.4409 (sec) ----------------
	-TotEng = -3421.6793 KinEng = 600.7655 Temp = 278.3762
	-PotEng = -4022.4448 E_bond = 1.6675 E_angle = 2.1326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6656
	-E_coul = 27015.8634 E_long = -31756.7739 Press = -1609.1790
	-Volume = 11086.3811
	+ 2 0.956987 7.15381e-06
	+ 2 104.52 0.000736267
	+---------------- Step 2215000 ----- CPU = 21123.6034 (sec) ----------------
	+TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115
	+PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570
	+E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303
	+Volume = 10822.9341
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 0.957039 7.12495e-06
	- 2 104.52 0.000698839
	----------------- Step 2220000 ----- CPU = 33566.3510 (sec) ----------------
	-TotEng = -3306.7579 KinEng = 668.4451 Temp = 309.7368
	-PotEng = -3975.2030 E_bond = 0.4688 E_angle = 2.7539
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4796
	-E_coul = 27000.1880 E_long = -31758.0932 Press = 539.9109
	-Volume = 11078.1584
	+ 2 0.956947 5.19294e-06
	+ 2 104.52 0.000443711
	+---------------- Step 2220000 ----- CPU = 21172.1535 (sec) ----------------
	+TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354
	+PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363
	+E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441
	+Volume = 10937.0451
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 0.95699 7.60397e-06
	- 2 104.52 0.000416013
	----------------- Step 2225000 ----- CPU = 33647.7538 (sec) ----------------
	-TotEng = -3280.7074 KinEng = 637.2335 Temp = 295.2744
	-PotEng = -3917.9409 E_bond = 0.7936 E_angle = 0.9686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4378
	-E_coul = 27086.8155 E_long = -31752.9564 Press = 198.2035
	-Volume = 11159.0111
	+ 2 0.957015 8.88246e-06
	+ 2 104.52 0.000814162
	+---------------- Step 2225000 ----- CPU = 21220.3490 (sec) ----------------
	+TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270
	+PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522
	+E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458
	+Volume = 11197.6972
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 0.956989 1.05624e-05
	- 2 104.52 0.000706948
	----------------- Step 2230000 ----- CPU = 33731.4527 (sec) ----------------
	-TotEng = -3345.2483 KinEng = 639.1874 Temp = 296.1797
	-PotEng = -3984.4357 E_bond = 0.6067 E_angle = 0.3323
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6592
	-E_coul = 27000.7771 E_long = -31757.8110 Press = 43.8107
	-Volume = 11073.6424
	+ 2 0.956966 4.2675e-06
	+ 2 104.52 0.000374729
	+---------------- Step 2230000 ----- CPU = 21268.8942 (sec) ----------------
	+TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463
	+PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565
	+E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786
	+Volume = 10846.5685
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 0.957012 5.87613e-06
	- 2 104.52 0.000510733
	----------------- Step 2235000 ----- CPU = 33819.6258 (sec) ----------------
	-TotEng = -3287.1087 KinEng = 651.8145 Temp = 302.0307
	-PotEng = -3938.9232 E_bond = 1.1692 E_angle = 0.8271
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5198
	-E_coul = 27048.3514 E_long = -31751.7907 Press = 231.7414
	-Volume = 11075.6844
	+ 2 0.957022 8.81386e-06
	+ 2 104.52 0.00058838
	+---------------- Step 2235000 ----- CPU = 21317.6841 (sec) ----------------
	+TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236
	+PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102
	+E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778
	+Volume = 10814.5630
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 0.956961 7.65789e-06
	- 2 104.52 0.000512357
	----------------- Step 2240000 ----- CPU = 33892.1637 (sec) ----------------
	-TotEng = -3317.5408 KinEng = 631.7053 Temp = 292.7128
	-PotEng = -3949.2461 E_bond = 1.1027 E_angle = 3.1935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0180
	-E_coul = 27052.6186 E_long = -31756.1789 Press = 537.6823
	-Volume = 10878.6603
	+ 2 0.95704 1.06728e-05
	+ 2 104.52 0.000678074
	+---------------- Step 2240000 ----- CPU = 21365.9022 (sec) ----------------
	+TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744
	+PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706
	+E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946
	+Volume = 11045.1366
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 0.957018 6.15992e-06
	- 2 104.52 0.000727762
	----------------- Step 2245000 ----- CPU = 33967.9157 (sec) ----------------
	-TotEng = -3313.2136 KinEng = 632.1515 Temp = 292.9195
	-PotEng = -3945.3650 E_bond = 0.6353 E_angle = 2.3137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.2792
	-E_coul = 27007.7333 E_long = -31757.3265 Press = 1294.5069
	-Volume = 10918.3102
	+ 2 0.956987 5.29612e-06
	+ 2 104.52 0.00043066
	+---------------- Step 2245000 ----- CPU = 21413.4275 (sec) ----------------
	+TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491
	+PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683
	+E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387
	+Volume = 11226.9158
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 0.956935 4.95861e-06
	- 2 104.52 0.00041818
	----------------- Step 2250000 ----- CPU = 34057.3266 (sec) ----------------
	-TotEng = -3267.5049 KinEng = 660.3597 Temp = 305.9903
	-PotEng = -3927.8646 E_bond = 0.5408 E_angle = 1.3137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0078
	-E_coul = 27113.1954 E_long = -31755.9222 Press = -310.0723
	-Volume = 11066.4048
	+ 2 0.956973 4.59917e-06
	+ 2 104.52 0.000375651
	+---------------- Step 2250000 ----- CPU = 21460.9390 (sec) ----------------
	+TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871
	+PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268
	+E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488
	+Volume = 11275.1501
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 0.95698 7.13919e-06
	- 2 104.52 0.000525365
	----------------- Step 2255000 ----- CPU = 34137.2772 (sec) ----------------
	-TotEng = -3254.0032 KinEng = 667.3321 Temp = 309.2211
	-PotEng = -3921.3352 E_bond = 1.4110 E_angle = 1.6678
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1290
	-E_coul = 27135.4941 E_long = -31757.0371 Press = -702.3071
	-Volume = 11191.9444
	+ 2 0.956939 9.67457e-06
	+ 2 104.52 0.000872883
	+---------------- Step 2255000 ----- CPU = 21506.3398 (sec) ----------------
	+TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431
	+PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492
	+E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300
	+Volume = 11021.2675
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 0.957025 1.39617e-05
	- 2 104.52 0.00112678
	----------------- Step 2260000 ----- CPU = 34217.2395 (sec) ----------------
	-TotEng = -3232.3698 KinEng = 653.9303 Temp = 303.0111
	-PotEng = -3886.3001 E_bond = 1.3397 E_angle = 0.6513
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0147
	-E_coul = 27111.5900 E_long = -31753.8958 Press = 455.6929
	-Volume = 11146.8586
	+ 2 0.95703 1.29798e-05
	+ 2 104.52 0.000648982
	+---------------- Step 2260000 ----- CPU = 21551.8527 (sec) ----------------
	+TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534
	+PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744
	+E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039
	+Volume = 10922.9634
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 0.957016 7.7442e-06
	- 2 104.52 0.000703867
	----------------- Step 2265000 ----- CPU = 34285.4082 (sec) ----------------
	-TotEng = -3309.0372 KinEng = 678.1316 Temp = 314.2253
	-PotEng = -3987.1688 E_bond = 1.0984 E_angle = 2.4887
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5191
	-E_coul = 26978.4221 E_long = -31754.6971 Press = 758.7342
	-Volume = 10934.9039
	+ 2 0.957035 7.42468e-06
	+ 2 104.52 0.000545054
	+---------------- Step 2265000 ----- CPU = 21597.5178 (sec) ----------------
	+TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489
	+PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599
	+E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152
	+Volume = 11170.4930
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 0.957015 6.24316e-06
	- 2 104.52 0.000451279
	----------------- Step 2270000 ----- CPU = 34362.4087 (sec) ----------------
	-TotEng = -3359.9518 KinEng = 631.3406 Temp = 292.5438
	-PotEng = -3991.2924 E_bond = 1.3630 E_angle = 1.9848
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2885
	-E_coul = 26965.2533 E_long = -31754.1820 Press = 1011.7723
	-Volume = 10797.0769
	+ 2 0.957024 5.52326e-06
	+ 2 104.52 0.000443451
	+---------------- Step 2270000 ----- CPU = 21642.8167 (sec) ----------------
	+TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674
	+PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984
	+E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770
	+Volume = 10609.9167
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 0.956985 7.07993e-06
	- 2 104.52 0.000646094
	----------------- Step 2275000 ----- CPU = 34444.9463 (sec) ----------------
	-TotEng = -3247.7795 KinEng = 654.1189 Temp = 303.0985
	-PotEng = -3901.8983 E_bond = 1.2409 E_angle = 1.0028
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0054
	-E_coul = 27141.6950 E_long = -31754.8424 Press = -243.6310
	-Volume = 11001.3159
	+ 2 0.956992 6.51295e-06
	+ 2 104.52 0.00078878
	+---------------- Step 2275000 ----- CPU = 21688.2070 (sec) ----------------
	+TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758
	+PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863
	+E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311
	+Volume = 10948.0592
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 0.95695 6.4273e-06
	- 2 104.52 0.000653
	----------------- Step 2280000 ----- CPU = 34515.4110 (sec) ----------------
	-TotEng = -3318.6150 KinEng = 628.2914 Temp = 291.1308
	-PotEng = -3946.9064 E_bond = 1.7676 E_angle = 1.1444
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0228
	-E_coul = 27069.1202 E_long = -31753.9614 Press = -558.8779
	-Volume = 11225.6178
	+ 2 0.956976 1.00514e-05
	+ 2 104.52 0.000610357
	+---------------- Step 2280000 ----- CPU = 21736.8912 (sec) ----------------
	+TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334
	+PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979
	+E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822
	+Volume = 11131.2260
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 0.956964 5.13006e-06
	- 2 104.52 0.000586929
	----------------- Step 2285000 ----- CPU = 34576.1378 (sec) ----------------
	-TotEng = -3355.4872 KinEng = 649.2747 Temp = 300.8539
	-PotEng = -4004.7619 E_bond = 2.1013 E_angle = 3.5081
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1525
	-E_coul = 26977.8721 E_long = -31759.3958 Press = 586.4222
	-Volume = 10820.1741
	+ 2 0.956969 5.29663e-06
	+ 2 104.52 0.000496851
	+---------------- Step 2285000 ----- CPU = 21784.9936 (sec) ----------------
	+TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766
	+PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332
	+E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377
	+Volume = 11168.5988
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 0.956978 5.97301e-06
	- 2 104.52 0.000802053
	----------------- Step 2290000 ----- CPU = 34650.9026 (sec) ----------------
	-TotEng = -3305.4522 KinEng = 646.4512 Temp = 299.5456
	-PotEng = -3951.9034 E_bond = 2.0783 E_angle = 0.9279
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0199
	-E_coul = 27053.5626 E_long = -31756.4921 Press = -115.3278
	-Volume = 11015.7085
	+ 2 0.956987 1.54635e-05
	+ 2 104.52 0.00140327
	+---------------- Step 2290000 ----- CPU = 21832.8303 (sec) ----------------
	+TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685
	+PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025
	+E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372
	+Volume = 10847.6606
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 0.957004 1.57563e-05
	- 2 104.52 0.00182076
	----------------- Step 2295000 ----- CPU = 34739.3784 (sec) ----------------
	-TotEng = -3323.0740 KinEng = 664.7265 Temp = 308.0138
	-PotEng = -3987.8006 E_bond = 1.2692 E_angle = 1.1906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5633
	-E_coul = 27056.0080 E_long = -31754.8317 Press = -1058.1709
	-Volume = 11185.8764
	+ 2 0.957012 9.78794e-06
	+ 2 104.52 0.00083845
	+---------------- Step 2295000 ----- CPU = 21880.4850 (sec) ----------------
	+TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674
	+PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510
	+E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156
	+Volume = 10913.0700
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 0.956949 9.80361e-06
	- 2 104.52 0.000886959
	----------------- Step 2300000 ----- CPU = 34807.3497 (sec) ----------------
	-TotEng = -3366.2365 KinEng = 627.3095 Temp = 290.6759
	-PotEng = -3993.5460 E_bond = 1.7865 E_angle = 0.9817
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.6803
	-E_coul = 26919.0367 E_long = -31755.0312 Press = 1730.3297
	-Volume = 10869.1012
	+ 2 0.956953 4.976e-06
	+ 2 104.52 0.0005661
	+---------------- Step 2300000 ----- CPU = 21928.6777 (sec) ----------------
	+TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474
	+PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571
	+E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793
	+Volume = 10967.0908
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 0.95701 9.335e-06
	- 2 104.52 0.000688484
	----------------- Step 2305000 ----- CPU = 34871.0985 (sec) ----------------
	-TotEng = -3246.2489 KinEng = 654.3444 Temp = 303.2030
	-PotEng = -3900.5933 E_bond = 1.4339 E_angle = 5.3904
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3615
	-E_coul = 27086.8811 E_long = -31752.6601 Press = 699.6405
	-Volume = 10974.0753
	+ 2 0.956934 8.14907e-06
	+ 2 104.52 0.000871308
	+---------------- Step 2305000 ----- CPU = 21976.6654 (sec) ----------------
	+TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867
	+PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722
	+E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498
	+Volume = 11108.9386
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 0.956957 9.93648e-06
	- 2 104.52 0.000953413
	----------------- Step 2310000 ----- CPU = 34951.2974 (sec) ----------------
	-TotEng = -3367.4279 KinEng = 660.3143 Temp = 305.9693
	-PotEng = -4027.7422 E_bond = 1.5650 E_angle = 3.0926
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2649
	-E_coul = 26948.0348 E_long = -31756.6995 Press = -87.6661
	-Volume = 10931.9811
	+ 2 0.957031 7.64921e-06
	+ 2 104.52 0.000755676
	+---------------- Step 2310000 ----- CPU = 22024.2214 (sec) ----------------
	+TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584
	+PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377
	+E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882
	+Volume = 11094.5928
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 0.957043 6.53865e-06
	- 2 104.52 0.000518591
	----------------- Step 2315000 ----- CPU = 35026.2613 (sec) ----------------
	-TotEng = -3269.1038 KinEng = 649.4456 Temp = 300.9330
	-PotEng = -3918.5493 E_bond = 0.0468 E_angle = 1.1868
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4394
	-E_coul = 27086.3335 E_long = -31751.5558 Press = 51.0650
	-Volume = 11221.3551
	+ 2 0.95692 6.27253e-06
	+ 2 104.52 0.000453879
	+---------------- Step 2315000 ----- CPU = 22072.6273 (sec) ----------------
	+TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822
	+PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288
	+E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200
	+Volume = 11072.4413
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 0.957019 5.44922e-06
	- 2 104.52 0.000438822
	----------------- Step 2320000 ----- CPU = 35097.4993 (sec) ----------------
	-TotEng = -3267.0210 KinEng = 671.0233 Temp = 310.9315
	-PotEng = -3938.0443 E_bond = 0.6039 E_angle = 2.8275
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9556
	-E_coul = 27106.5750 E_long = -31757.0062 Press = -452.7964
	-Volume = 11024.1166
	+ 2 0.957083 8.13305e-06
	+ 2 104.52 0.000781041
	+---------------- Step 2320000 ----- CPU = 22120.7469 (sec) ----------------
	+TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531
	+PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266
	+E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769
	+Volume = 11143.2988
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 0.956971 7.15163e-06
	- 2 104.52 0.000583737
	----------------- Step 2325000 ----- CPU = 35178.0648 (sec) ----------------
	-TotEng = -3300.0417 KinEng = 641.6074 Temp = 297.3011
	-PotEng = -3941.6491 E_bond = 0.4798 E_angle = 1.3295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1704
	-E_coul = 27101.9993 E_long = -31755.6280 Press = -647.3657
	-Volume = 11120.9525
	+ 2 0.957039 5.90568e-06
	+ 2 104.52 0.000460353
	+---------------- Step 2325000 ----- CPU = 22168.3529 (sec) ----------------
	+TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321
	+PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357
	+E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943
	+Volume = 10865.7861
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 0.957018 7.25683e-06
	- 2 104.52 0.000541511
	----------------- Step 2330000 ----- CPU = 35260.7964 (sec) ----------------
	-TotEng = -3297.6348 KinEng = 654.0949 Temp = 303.0874
	-PotEng = -3951.7297 E_bond = 0.9322 E_angle = 1.5075
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7829
	-E_coul = 26992.1884 E_long = -31755.1409 Press = 1341.3034
	-Volume = 10901.0517
	+ 2 0.956974 7.36079e-06
	+ 2 104.52 0.000704208
	+---------------- Step 2330000 ----- CPU = 22217.0161 (sec) ----------------
	+TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264
	+PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687
	+E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059
	+Volume = 11092.6754
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 0.957032 5.81499e-06
	- 2 104.52 0.000496703
	----------------- Step 2335000 ----- CPU = 35330.8377 (sec) ----------------
	-TotEng = -3284.1019 KinEng = 687.7898 Temp = 318.7006
	-PotEng = -3971.8917 E_bond = 1.2600 E_angle = 0.6549
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3369
	-E_coul = 26992.7454 E_long = -31752.8889 Press = 669.4095
	-Volume = 11153.6869
	+ 2 0.957011 1.51794e-05
	+ 2 104.52 0.000898295
	+---------------- Step 2335000 ----- CPU = 22264.3821 (sec) ----------------
	+TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965
	+PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607
	+E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914
	+Volume = 11012.4863
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 0.957071 6.16209e-06
	- 2 104.52 0.000388707
	----------------- Step 2340000 ----- CPU = 35392.4201 (sec) ----------------
	-TotEng = -3227.5658 KinEng = 661.9791 Temp = 306.7407
	-PotEng = -3889.5449 E_bond = 0.5378 E_angle = 4.1378
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3850
	-E_coul = 27092.7628 E_long = -31754.3683 Press = 1192.9370
	-Volume = 10950.9414
	+ 2 0.956991 7.73991e-06
	+ 2 104.52 0.00068234
	+---------------- Step 2340000 ----- CPU = 22312.0430 (sec) ----------------
	+TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279
	+PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428
	+E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167
	+Volume = 11067.8711
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 0.956971 7.41062e-06
	- 2 104.52 0.000895912
	----------------- Step 2345000 ----- CPU = 35460.2922 (sec) ----------------
	-TotEng = -3216.1448 KinEng = 715.2018 Temp = 331.4025
	-PotEng = -3931.3466 E_bond = 1.8694 E_angle = 1.7221
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5928
	-E_coul = 27094.2216 E_long = -31755.7526 Press = 487.8116
	-Volume = 10950.3068
	+ 2 0.956998 1.061e-05
	+ 2 104.52 0.00097183
	+---------------- Step 2345000 ----- CPU = 22360.0245 (sec) ----------------
	+TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236
	+PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727
	+E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507
	+Volume = 10889.4035
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 0.957003 1.13555e-05
	- 2 104.52 0.00105093
	----------------- Step 2350000 ----- CPU = 35526.0272 (sec) ----------------
	-TotEng = -3272.0232 KinEng = 644.7651 Temp = 298.7642
	-PotEng = -3916.7882 E_bond = 1.3040 E_angle = 0.6576
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3071
	-E_coul = 27062.0442 E_long = -31753.1011 Press = 1025.4407
	-Volume = 10846.4143
	+ 2 0.956986 5.322e-06
	+ 2 104.52 0.00047669
	+---------------- Step 2350000 ----- CPU = 22408.3188 (sec) ----------------
	+TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047
	+PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067
	+E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537
	+Volume = 11047.0488
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 0.956979 6.16749e-06
	- 2 104.52 0.000391359
	----------------- Step 2355000 ----- CPU = 35591.6611 (sec) ----------------
	-TotEng = -3278.9371 KinEng = 633.7571 Temp = 293.6635
	-PotEng = -3912.6943 E_bond = 1.3682 E_angle = 0.9428
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7683
	-E_coul = 27103.3373 E_long = -31757.1108 Press = -5.0551
	-Volume = 10965.8515
	+ 2 0.957027 1.00096e-05
	+ 2 104.52 0.00079093
	+---------------- Step 2355000 ----- CPU = 22457.5556 (sec) ----------------
	+TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138
	+PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767
	+E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026
	+Volume = 10935.6520
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 0.956983 5.17511e-06
	- 2 104.52 0.000502859
	----------------- Step 2360000 ----- CPU = 35674.5549 (sec) ----------------
	-TotEng = -3312.2819 KinEng = 634.9203 Temp = 294.2025
	-PotEng = -3947.2022 E_bond = 0.6191 E_angle = 1.4829
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.8311
	-E_coul = 27136.8517 E_long = -31754.9870 Press = -1517.0964
	-Volume = 11092.9298
	+ 2 0.957049 6.37222e-06
	+ 2 104.52 0.000598784
	+---------------- Step 2360000 ----- CPU = 22506.0232 (sec) ----------------
	+TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933
	+PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735
	+E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949
	+Volume = 11220.4551
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 0.957058 1.38365e-05
	- 2 104.52 0.000865518
	----------------- Step 2365000 ----- CPU = 35746.3744 (sec) ----------------
	-TotEng = -3313.3363 KinEng = 628.6852 Temp = 291.3133
	-PotEng = -3942.0214 E_bond = 0.9371 E_angle = 2.3912
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2992
	-E_coul = 27056.7310 E_long = -31756.3800 Press = 730.6482
	-Volume = 10772.2900
	+ 2 0.957025 7.81676e-06
	+ 2 104.52 0.000802034
	+---------------- Step 2365000 ----- CPU = 22554.2383 (sec) ----------------
	+TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197
	+PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704
	+E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621
	+Volume = 10889.7435
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 0.957031 6.01569e-06
	- 2 104.52 0.00049421
	----------------- Step 2370000 ----- CPU = 35810.6158 (sec) ----------------
	-TotEng = -3254.9121 KinEng = 660.6933 Temp = 306.1449
	-PotEng = -3915.6054 E_bond = 0.1745 E_angle = 2.3924
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7860
	-E_coul = 27056.7692 E_long = -31756.7275 Press = 769.6691
	-Volume = 11175.1078
	+ 2 0.957031 8.42076e-06
	+ 2 104.52 0.00074654
	+---------------- Step 2370000 ----- CPU = 22602.6845 (sec) ----------------
	+TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844
	+PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128
	+E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008
	+Volume = 10898.1046
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 0.957064 8.33964e-06
	- 2 104.52 0.000550952
	----------------- Step 2375000 ----- CPU = 35881.1366 (sec) ----------------
	-TotEng = -3278.8848 KinEng = 646.1933 Temp = 299.4260
	-PotEng = -3925.0781 E_bond = 2.6480 E_angle = 2.9393
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7275
	-E_coul = 27038.2029 E_long = -31753.5959 Press = 562.5028
	-Volume = 11137.8237
	+ 2 0.957004 9.31263e-06
	+ 2 104.52 0.000745407
	+---------------- Step 2375000 ----- CPU = 22650.3173 (sec) ----------------
	+TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291
	+PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623
	+E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804
	+Volume = 11036.5725
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 0.956959 9.2171e-06
	- 2 104.52 0.000749303
	----------------- Step 2380000 ----- CPU = 35955.6704 (sec) ----------------
	-TotEng = -3314.6820 KinEng = 645.3048 Temp = 299.0144
	-PotEng = -3959.9868 E_bond = 1.0402 E_angle = 2.0349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1243
	-E_coul = 27057.9688 E_long = -31757.1550 Press = 200.5042
	-Volume = 10823.6612
	+ 2 0.957006 5.80047e-06
	+ 2 104.52 0.000427083
	+---------------- Step 2380000 ----- CPU = 22695.0997 (sec) ----------------
	+TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761
	+PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945
	+E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428
	+Volume = 10858.0229
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 0.957036 4.59906e-06
	- 2 104.52 0.000438288
	----------------- Step 2385000 ----- CPU = 36039.6143 (sec) ----------------
	-TotEng = -3287.6079 KinEng = 659.2027 Temp = 305.4542
	-PotEng = -3946.8106 E_bond = 1.5011 E_angle = 0.9876
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7296
	-E_coul = 27086.4945 E_long = -31754.5234 Press = -561.6225
	-Volume = 11128.9842
	+ 2 0.956992 6.22943e-06
	+ 2 104.52 0.000529974
	+---------------- Step 2385000 ----- CPU = 22739.9885 (sec) ----------------
	+TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876
	+PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400
	+E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950
	+Volume = 10978.4139
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 0.957027 4.44073e-06
	- 2 104.52 0.000382238
	----------------- Step 2390000 ----- CPU = 36126.4537 (sec) ----------------
	-TotEng = -3329.5378 KinEng = 646.1932 Temp = 299.4260
	-PotEng = -3975.7310 E_bond = 1.6375 E_angle = 2.0491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8690
	-E_coul = 27037.5131 E_long = -31753.7997 Press = -510.9483
	-Volume = 11155.8643
	+ 2 0.956987 8.87829e-06
	+ 2 104.52 0.000960968
	+---------------- Step 2390000 ----- CPU = 22785.3863 (sec) ----------------
	+TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356
	+PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649
	+E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594
	+Volume = 10998.0330
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 0.956967 5.18414e-06
	- 2 104.52 0.000406089
	----------------- Step 2395000 ----- CPU = 36201.3786 (sec) ----------------
	-TotEng = -3316.1886 KinEng = 634.9852 Temp = 294.2326
	-PotEng = -3951.1738 E_bond = 1.6096 E_angle = 0.8421
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8114
	-E_coul = 27062.2047 E_long = -31756.6415 Press = -255.7929
	-Volume = 11086.3422
	+ 2 0.956981 5.37462e-06
	+ 2 104.52 0.000422199
	+---------------- Step 2395000 ----- CPU = 22831.5600 (sec) ----------------
	+TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495
	+PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425
	+E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824
	+Volume = 10762.8302
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 0.957077 1.7324e-05
	- 2 104.52 0.00119618
	----------------- Step 2400000 ----- CPU = 36287.3136 (sec) ----------------
	-TotEng = -3336.6757 KinEng = 651.8918 Temp = 302.0665
	-PotEng = -3988.5674 E_bond = 0.4849 E_angle = 3.6515
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.6279
	-E_coul = 26949.7378 E_long = -31757.0695 Press = 1111.8412
	-Volume = 11035.2939
	+ 2 0.957058 6.00919e-06
	+ 2 104.52 0.000559939
	+---------------- Step 2400000 ----- CPU = 22877.7808 (sec) ----------------
	+TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645
	+PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341
	+E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850
	+Volume = 10657.9516
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 0.956995 1.0063e-05
	- 2 104.52 0.0012262
	----------------- Step 2405000 ----- CPU = 36354.8125 (sec) ----------------
	-TotEng = -3291.6145 KinEng = 640.0227 Temp = 296.5668
	-PotEng = -3931.6372 E_bond = 1.5124 E_angle = 3.9511
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7287
	-E_coul = 27056.8211 E_long = -31756.6505 Press = 852.9643
	-Volume = 10830.2260
	+ 2 0.957024 1.0217e-05
	+ 2 104.52 0.000880325
	+---------------- Step 2405000 ----- CPU = 22926.2329 (sec) ----------------
	+TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694
	+PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064
	+E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777
	+Volume = 10881.5470
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 0.956967 9.68637e-06
	- 2 104.52 0.000565533
	----------------- Step 2410000 ----- CPU = 36435.5863 (sec) ----------------
	-TotEng = -3304.3420 KinEng = 629.9481 Temp = 291.8985
	-PotEng = -3934.2901 E_bond = 1.8095 E_angle = 1.1905
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8549
	-E_coul = 27073.5135 E_long = -31755.6586 Press = 363.8164
	-Volume = 11015.6063
	+ 2 0.956972 1.20061e-05
	+ 2 104.52 0.000871859
	+---------------- Step 2410000 ----- CPU = 22974.2014 (sec) ----------------
	+TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039
	+PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381
	+E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525
	+Volume = 11025.9670
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 0.957013 7.18076e-06
	- 2 104.52 0.000481579
	----------------- Step 2415000 ----- CPU = 36516.0260 (sec) ----------------
	-TotEng = -3320.9934 KinEng = 644.0365 Temp = 298.4267
	-PotEng = -3965.0299 E_bond = 1.1145 E_angle = 0.3344
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7664
	-E_coul = 27052.5948 E_long = -31755.8401 Press = 271.1774
	-Volume = 10771.1104
	+ 2 0.957072 6.57319e-06
	+ 2 104.52 0.000480464
	+---------------- Step 2415000 ----- CPU = 23022.7372 (sec) ----------------
	+TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031
	+PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112
	+E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494
	+Volume = 10824.4866
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 0.957016 1.12365e-05
	- 2 104.52 0.00074442
	----------------- Step 2420000 ----- CPU = 36599.2514 (sec) ----------------
	-TotEng = -3269.9457 KinEng = 654.5210 Temp = 303.2849
	-PotEng = -3924.4667 E_bond = 2.0133 E_angle = 1.1066
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6172
	-E_coul = 27092.9592 E_long = -31755.1630 Press = 125.4985
	-Volume = 10991.5952
	+ 2 0.957014 9.57495e-06
	+ 2 104.52 0.000936738
	+---------------- Step 2420000 ----- CPU = 23071.6387 (sec) ----------------
	+TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942
	+PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206
	+E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496
	+Volume = 11283.2803
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 0.957031 8.26098e-06
	- 2 104.52 0.000960941
	----------------- Step 2425000 ----- CPU = 36670.4979 (sec) ----------------
	-TotEng = -3289.8888 KinEng = 649.0706 Temp = 300.7593
	-PotEng = -3938.9594 E_bond = 0.4420 E_angle = 0.9809
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5651
	-E_coul = 27082.5245 E_long = -31756.4719 Press = -127.6014
	-Volume = 11001.4792
	+ 2 0.956948 8.48438e-06
	+ 2 104.52 0.000891214
	+---------------- Step 2425000 ----- CPU = 23120.0483 (sec) ----------------
	+TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479
	+PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022
	+E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443
	+Volume = 10914.9118
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 0.957069 6.54077e-06
	- 2 104.52 0.000635221
	----------------- Step 2430000 ----- CPU = 36739.8945 (sec) ----------------
	-TotEng = -3375.6882 KinEng = 614.2462 Temp = 284.6228
	-PotEng = -3989.9345 E_bond = 1.7345 E_angle = 1.3767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8788
	-E_coul = 27010.4213 E_long = -31757.3457 Press = -317.2642
	-Volume = 11182.5650
	+ 2 0.956974 5.27285e-06
	+ 2 104.52 0.000387484
	+---------------- Step 2430000 ----- CPU = 23167.1373 (sec) ----------------
	+TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480
	+PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760
	+E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748
	+Volume = 11055.6696
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 0.957036 8.29188e-06
	- 2 104.52 0.000783133
	----------------- Step 2435000 ----- CPU = 36820.2477 (sec) ----------------
	-TotEng = -3256.8411 KinEng = 642.3678 Temp = 297.6534
	-PotEng = -3899.2090 E_bond = 2.1097 E_angle = 3.6376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3519
	-E_coul = 27100.2173 E_long = -31755.5254 Press = 757.8504
	-Volume = 10960.1965
	+ 2 0.956947 6.6191e-06
	+ 2 104.52 0.000554268
	+---------------- Step 2435000 ----- CPU = 23215.9837 (sec) ----------------
	+TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341
	+PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248
	+E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568
	+Volume = 11106.8656
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 0.956955 6.66836e-06
	- 2 104.52 0.000628789
	----------------- Step 2440000 ----- CPU = 36888.3887 (sec) ----------------
	-TotEng = -3298.9207 KinEng = 618.6352 Temp = 286.6565
	-PotEng = -3917.5559 E_bond = 1.2148 E_angle = 0.2885
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7810
	-E_coul = 27143.5021 E_long = -31758.3423 Press = -539.3120
	-Volume = 10832.3824
	+ 2 0.956962 6.98849e-06
	+ 2 104.52 0.000429454
	+---------------- Step 2440000 ----- CPU = 23264.3883 (sec) ----------------
	+TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048
	+PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592
	+E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526
	+Volume = 11096.2893
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 0.956983 7.05987e-06
	- 2 104.52 0.000615397
	----------------- Step 2445000 ----- CPU = 36953.9689 (sec) ----------------
	-TotEng = -3302.7731 KinEng = 641.2545 Temp = 297.1376
	-PotEng = -3944.0276 E_bond = 1.8376 E_angle = 2.4154
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1987
	-E_coul = 27073.1446 E_long = -31755.6238 Press = -70.0833
	-Volume = 10964.6100
	+ 2 0.95699 1.70064e-05
	+ 2 104.52 0.00115672
	+---------------- Step 2445000 ----- CPU = 23312.1262 (sec) ----------------
	+TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656
	+PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404
	+E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894
	+Volume = 11015.8973
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 0.956991 6.45523e-06
	- 2 104.52 0.000431349
	----------------- Step 2450000 ----- CPU = 37025.1388 (sec) ----------------
	-TotEng = -3292.2046 KinEng = 663.7393 Temp = 307.5563
	-PotEng = -3955.9439 E_bond = 0.1610 E_angle = 0.5535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7179
	-E_coul = 27050.7053 E_long = -31757.0816 Press = 11.1369
	-Volume = 11053.5069
	+ 2 0.957005 4.01474e-06
	+ 2 104.52 0.000377848
	+---------------- Step 2450000 ----- CPU = 23360.3875 (sec) ----------------
	+TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933
	+PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939
	+E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907
	+Volume = 11035.3301
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 0.95701 4.87863e-06
	- 2 104.52 0.000450445
	----------------- Step 2455000 ----- CPU = 37091.2690 (sec) ----------------
	-TotEng = -3228.2635 KinEng = 656.3952 Temp = 304.1533
	-PotEng = -3884.6586 E_bond = 0.7688 E_angle = 1.5207
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.0263
	-E_coul = 27184.1883 E_long = -31757.1628 Press = -868.2458
	-Volume = 11272.2674
	+ 2 0.957037 1.25674e-05
	+ 2 104.52 0.000952326
	+---------------- Step 2455000 ----- CPU = 23408.1773 (sec) ----------------
	+TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616
	+PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788
	+E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428
	+Volume = 10996.2520
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 0.956986 9.52038e-06
	- 2 104.52 0.000628016
	----------------- Step 2460000 ----- CPU = 37163.1572 (sec) ----------------
	-TotEng = -3211.9723 KinEng = 673.8889 Temp = 312.2593
	-PotEng = -3885.8612 E_bond = 2.3878 E_angle = 1.8314
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2160
	-E_coul = 27138.9915 E_long = -31752.2878 Press = 267.0656
	-Volume = 11133.9068
	+ 2 0.956998 6.37274e-06
	+ 2 104.52 0.00050904
	+---------------- Step 2460000 ----- CPU = 23455.9645 (sec) ----------------
	+TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455
	+PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940
	+E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313
	+Volume = 10952.6515
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 0.957046 6.02766e-06
	- 2 104.52 0.000563475
	----------------- Step 2465000 ----- CPU = 37241.9821 (sec) ----------------
	-TotEng = -3324.9607 KinEng = 644.5420 Temp = 298.6609
	-PotEng = -3969.5027 E_bond = 1.8504 E_angle = 1.0963
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6383
	-E_coul = 27111.3632 E_long = -31754.4510 Press = -1750.5410
	-Volume = 11181.3388
	+ 2 0.957012 4.67415e-06
	+ 2 104.52 0.000383605
	+---------------- Step 2465000 ----- CPU = 23504.7508 (sec) ----------------
	+TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964
	+PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479
	+E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084
	+Volume = 10887.3271
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 0.956967 9.23585e-06
	- 2 104.52 0.00105818
	----------------- Step 2470000 ----- CPU = 37322.7638 (sec) ----------------
	-TotEng = -3205.8703 KinEng = 667.6868 Temp = 309.3855
	-PotEng = -3873.5570 E_bond = 0.3508 E_angle = 2.1927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8219
	-E_coul = 27151.9680 E_long = -31753.8904 Press = 228.0720
	-Volume = 11080.5050
	+ 2 0.956992 6.2081e-06
	+ 2 104.52 0.000440472
	+---------------- Step 2470000 ----- CPU = 23551.6600 (sec) ----------------
	+TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852
	+PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976
	+E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567
	+Volume = 11002.3112
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 0.956983 7.68194e-06
	- 2 104.52 0.000822367
	----------------- Step 2475000 ----- CPU = 37397.5013 (sec) ----------------
	-TotEng = -3247.9556 KinEng = 629.8476 Temp = 291.8520
	-PotEng = -3877.8032 E_bond = 2.5179 E_angle = 0.5941
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.9449
	-E_coul = 27221.5279 E_long = -31755.3880 Press = -651.2600
	-Volume = 10898.7033
	+ 2 0.957002 6.71265e-06
	+ 2 104.52 0.000653129
	+---------------- Step 2475000 ----- CPU = 23599.0365 (sec) ----------------
	+TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795
	+PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057
	+E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716
	+Volume = 10814.0567
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 0.957015 9.10458e-06
	- 2 104.52 0.000735105
	----------------- Step 2480000 ----- CPU = 37496.8921 (sec) ----------------
	-TotEng = -3363.0962 KinEng = 630.2784 Temp = 292.0516
	-PotEng = -3993.3746 E_bond = 0.2417 E_angle = 1.2929
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7491
	-E_coul = 27009.0713 E_long = -31753.7295 Press = -371.8656
	-Volume = 11123.8360
	+ 2 0.956942 7.10203e-06
	+ 2 104.52 0.000523597
	+---------------- Step 2480000 ----- CPU = 23645.9160 (sec) ----------------
	+TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760
	+PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207
	+E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647
	+Volume = 11035.1005
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 0.956994 1.17081e-05
	- 2 104.52 0.00138469
	----------------- Step 2485000 ----- CPU = 37573.5607 (sec) ----------------
	-TotEng = -3276.1555 KinEng = 646.5463 Temp = 299.5896
	-PotEng = -3922.7018 E_bond = 2.3741 E_angle = 1.4627
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9737
	-E_coul = 27065.5787 E_long = -31752.0910 Press = 648.7328
	-Volume = 10808.4761
	+ 2 0.957032 2.32183e-05
	+ 2 104.52 0.00221894
	+---------------- Step 2485000 ----- CPU = 23693.4888 (sec) ----------------
	+TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682
	+PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871
	+E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127
	+Volume = 10844.8004
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 0.957023 7.43651e-06
	- 2 104.52 0.000622679
	----------------- Step 2490000 ----- CPU = 37650.2815 (sec) ----------------
	-TotEng = -3269.7259 KinEng = 656.5498 Temp = 304.2249
	-PotEng = -3926.2757 E_bond = 2.3467 E_angle = 0.7837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3895
	-E_coul = 27087.8405 E_long = -31752.6361 Press = -423.6451
	-Volume = 11248.0782
	+ 2 0.957031 9.01483e-06
	+ 2 104.52 0.00056211
	+---------------- Step 2490000 ----- CPU = 23741.6188 (sec) ----------------
	+TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898
	+PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172
	+E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564
	+Volume = 11144.9440
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 0.95701 5.69351e-06
	- 2 104.52 0.000381599
	----------------- Step 2495000 ----- CPU = 37725.6149 (sec) ----------------
	-TotEng = -3347.0273 KinEng = 653.2860 Temp = 302.7126
	-PotEng = -4000.3133 E_bond = 2.4332 E_angle = 1.1562
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7087
	-E_coul = 26980.8534 E_long = -31756.4648 Press = -96.2390
	-Volume = 11154.6346
	+ 2 0.957008 5.61385e-06
	+ 2 104.52 0.000448944
	+---------------- Step 2495000 ----- CPU = 23789.4192 (sec) ----------------
	+TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334
	+PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161
	+E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177
	+Volume = 10987.0137
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 0.957071 6.74269e-06
	- 2 104.52 0.000507974
	----------------- Step 2500000 ----- CPU = 37804.4360 (sec) ----------------
	-TotEng = -3384.2414 KinEng = 631.7686 Temp = 292.7421
	-PotEng = -4016.0099 E_bond = 0.9330 E_angle = 1.8732
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8359
	-E_coul = 26979.4349 E_long = -31755.0869 Press = -82.2684
	-Volume = 10917.5853
	-Loop time of 37804.4 on 8 procs for 2500000 steps with 1085 atoms
	-
	-Pair time (%) = 23087 (61.0696)
	-Bond time (%) = 3.1357 (0.00829454)
	-Kspce time (%) = 10778.2 (28.5105)
	-Neigh time (%) = 843.198 (2.23042)
	-Comm time (%) = 1003.36 (2.65407)
	-Outpt time (%) = 0.40994 (0.00108437)
	-Other time (%) = 2089.1 (5.52608)
	+ 2 0.957014 7.43193e-06
	+ 2 104.52 0.000522625
	+---------------- Step 2500000 ----- CPU = 23836.2792 (sec) ----------------
	+TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613
	+PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770
	+E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382
	+Volume = 11136.5856
	+Loop time of 23836.3 on 6 procs for 2500000 steps with 1085 atoms

	-FFT time (% of Kspce) = 355.143 (3.29501)
	-FFT Gflps 3d (1d only) = 3.86027 19.3611
	+Pair time (%) = 17827.8 (74.7927)
	+Bond time (%) = 2.80231 (0.0117565)
	+Kspce time (%) = 2777.91 (11.6541)
	+Neigh time (%) = 656.521 (2.75429)
	+Comm time (%) = 891.344 (3.73944)
	+Outpt time (%) = 0.0957923 (0.000401876)
	+Other time (%) = 1679.82 (7.0473)

	-Nlocal: 135.625 ave 146 max 123 min
	-Histogram: 1 0 0 1 2 1 1 0 1 1
	-Nghost: 4337.88 ave 4365 max 4303 min
	-Histogram: 2 0 0 0 1 1 0 2 0 2
	-Neighs: 51859.8 ave 55884 max 43285 min
	-Histogram: 1 0 0 0 2 0 1 0 0 4
	+Nlocal: 180.833 ave 189 max 168 min
	+Histogram: 1 0 0 1 0 1 0 0 2 1
	+Nghost: 5074.67 ave 5150 max 5007 min
	+Histogram: 1 1 0 1 0 0 1 1 0 1
	+Neighs: 67782.8 ave 74311 max 59390 min
	+Histogram: 1 0 0 1 0 1 0 2 0 1

	-Total # of neighbors = 414878
	-Ave neighs/atom = 382.376
	+Total # of neighbors = 406697
	+Ave neighs/atom = 374.836
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 198584
	-Dangerous builds = 23872
	+Neighbor list builds = 198473
	+Dangerous builds = 23398

	# write_restart restart.*.lmp
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.285812
	+ G vector (1/distance) = 0.28529
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0144967
	- estimated relative force accuracy = 4.36564e-05
	+ estimated absolute RMS force accuracy = 0.0147887
	+ estimated relative force accuracy = 4.45358e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
	index 605a015e9..a841ef85e 100644
	--- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
	+++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.00662676 0.988949
	-250000 0.00577009 0.990374
	-375000 0.00509787 0.991495
	-500000 0.00423066 0.992943
	-625000 0.00355797 0.994072
	-750000 0.00300236 0.995005
	-875000 0.00207026 0.996574
	-1000000 0.0012208 0.998006
	-1125000 0.000294349 0.999569
	-1250000 -0.00048893 1.0009
	-1375000 -0.00182937 1.00319
	-1500000 -0.00310589 1.00538
	-1625000 -0.00598809 1.01032
	-1750000 -0.00952227 1.01643
	-1875000 -0.0142065 1.02465
	-2000000 -0.0204154 1.03549
	-2125000 -0.0225356 1.03896
	-2250000 -0.0203097 1.03482
	-2375000 -0.0126704 1.02155
	-2500000 -0.00585896 1.0099
	+125000 0.00652155 0.989123
	+250000 0.00572718 0.990445
	+375000 0.00506788 0.991544
	+500000 0.00448303 0.992522
	+625000 0.00370796 0.993818
	+750000 0.00277535 0.995385
	+875000 0.00230833 0.996171
	+1000000 0.000982551 0.998409
	+1125000 0.000314678 0.99954
	+1250000 -0.000839025 1.0015
	+1375000 -0.00155615 1.00273
	+1500000 -0.00320598 1.00553
	+1625000 -0.00587133 1.01011
	+1750000 -0.00867306 1.01495
	+1875000 -0.0134768 1.02327
	+2000000 -0.0229314 1.03995
	+2125000 -0.0282333 1.04896
	+2250000 -0.0202762 1.03477
	+2375000 -0.0123279 1.02096
	+2500000 -0.00546203 1.00923
	diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
	index a1142f19a..b6b9583db 100644
	--- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
	+++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
	@@ -1,80 +1,80 @@
	# created by fftool

	print "Methane in TIP4P water"

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp

	pair_style hybrid &
	lj/cut/coul/long 10.0 10.0 &
	lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000

	run 250000

	reset_timestep 0

	variable lambda equal ramp(1.0,0.0)

	fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal -0.002

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}

	# write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps
	index 662b3479b..0ad967bdb 100644
	--- a/examples/USER/fep/CH4hyd/fdti10/log.lammps
	+++ b/examples/USER/fep/CH4hyd/fdti10/log.lammps
	@@ -1,5156 +1,5156 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	print "Methane in TIP4P water"
	Methane in TIP4P water

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp
	- 1 = max bonds/atom
	- 6 = max angles/atom
	orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	724 bonds
	+ reading angles ...
	366 angles
	4 = max # of 1-2 neighbors
	3 = max # of 1-3 neighbors
	3 = max # of 1-4 neighbors
	4 = max # of special neighbors

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	0 = # of size 2 clusters
	0 = # of size 3 clusters
	0 = # of size 4 clusters
	360 = # of frozen angles

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 1 1000

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270215
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0258727
	estimated relative force accuracy = 7.7915e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 0.9572 1.71599e-05
	2 104.52 0.00161974
	-Memory usage per processor = 6.56628 Mbytes
	+Memory usage per processor = 5.49587 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -101.1018 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
	PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
	E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
	-E_coul = 29920.6270 E_long = -29816.5343 Press = 607.9988
	+E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.957048 9.11841e-06
	- 2 104.52 0.000853333
	----------------- Step 5000 ----- CPU = 32.6697 (sec) ----------------
	-TotEng = -3265.1313 KinEng = 626.6173 Temp = 290.3551
	-PotEng = -3891.7486 E_bond = 0.0837 E_angle = 1.1201
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5806
	-E_coul = 25451.2173 E_long = -30014.7503 Press = -772.4142
	-Volume = 10933.3159
	+ 2 0.956977 9.2537e-06
	+ 2 104.52 0.000684802
	+---------------- Step 5000 ----- CPU = 41.2833 (sec) ----------------
	+TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822
	+PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653
	+E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860
	+Volume = 11162.8405
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.95697 6.7728e-06
	- 2 104.52 0.000563932
	----------------- Step 10000 ----- CPU = 68.0482 (sec) ----------------
	-TotEng = -3339.0213 KinEng = 608.8828 Temp = 282.1375
	-PotEng = -3947.9041 E_bond = 0.1864 E_angle = 0.4852
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5322
	-E_coul = 25375.5320 E_long = -30014.6400 Press = -1185.4244
	-Volume = 11157.0876
	+ 2 0.957037 4.4445e-06
	+ 2 104.52 0.000382362
	+---------------- Step 10000 ----- CPU = 85.7555 (sec) ----------------
	+TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227
	+PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033
	+E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757
	+Volume = 10869.8122
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.956996 9.0508e-06
	- 2 104.52 0.000972436
	----------------- Step 15000 ----- CPU = 103.6093 (sec) ----------------
	-TotEng = -3360.0300 KinEng = 636.0843 Temp = 294.7419
	-PotEng = -3996.1143 E_bond = 0.8988 E_angle = 0.4752
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5168
	-E_coul = 25259.3460 E_long = -30017.3510 Press = -590.2772
	-Volume = 11360.1483
	+ 2 0.956977 8.30765e-06
	+ 2 104.52 0.000835791
	+---------------- Step 15000 ----- CPU = 130.5182 (sec) ----------------
	+TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298
	+PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656
	+E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555
	+Volume = 11015.6721
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.957029 1.11567e-05
	- 2 104.52 0.000975522
	----------------- Step 20000 ----- CPU = 139.2331 (sec) ----------------
	-TotEng = -3249.7943 KinEng = 663.2798 Temp = 307.3434
	-PotEng = -3913.0741 E_bond = 0.2455 E_angle = 1.4462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7363
	-E_coul = 25432.0406 E_long = -30014.5427 Press = -1345.6881
	-Volume = 11035.5284
	+ 2 0.956961 6.2634e-06
	+ 2 104.52 0.000444797
	+---------------- Step 20000 ----- CPU = 175.1755 (sec) ----------------
	+TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215
	+PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973
	+E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751
	+Volume = 10843.1873
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.95699 1.03246e-05
	- 2 104.52 0.000870764
	----------------- Step 25000 ----- CPU = 175.0927 (sec) ----------------
	-TotEng = -3318.0621 KinEng = 627.5221 Temp = 290.7744
	-PotEng = -3945.5842 E_bond = 1.1896 E_angle = 2.3544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6716
	-E_coul = 25352.0738 E_long = -30013.8736 Press = -593.8236
	-Volume = 11154.6087
	+ 2 0.957012 5.00268e-06
	+ 2 104.52 0.000419482
	+---------------- Step 25000 ----- CPU = 221.0249 (sec) ----------------
	+TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223
	+PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564
	+E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710
	+Volume = 11119.4321
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956952 4.87896e-06
	- 2 104.52 0.000432426
	----------------- Step 30000 ----- CPU = 209.9786 (sec) ----------------
	-TotEng = -3302.6144 KinEng = 641.6067 Temp = 297.3008
	-PotEng = -3944.2211 E_bond = 0.2327 E_angle = 1.2302
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4327
	-E_coul = 25363.6294 E_long = -30016.7461 Press = -885.5141
	-Volume = 11085.6521
	+ 2 0.957031 5.85213e-06
	+ 2 104.52 0.00040799
	+---------------- Step 30000 ----- CPU = 265.1517 (sec) ----------------
	+TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207
	+PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338
	+E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974
	+Volume = 10848.5333
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.956956 4.81991e-06
	- 2 104.52 0.000391936
	----------------- Step 35000 ----- CPU = 244.7910 (sec) ----------------
	-TotEng = -3330.4366 KinEng = 612.3966 Temp = 283.7657
	-PotEng = -3942.8332 E_bond = 0.3870 E_angle = 2.0703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4022
	-E_coul = 25283.9124 E_long = -30012.6049 Press = 922.8581
	-Volume = 10996.0294
	+ 2 0.95699 5.44452e-06
	+ 2 104.52 0.00044312
	+---------------- Step 35000 ----- CPU = 309.2079 (sec) ----------------
	+TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304
	+PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061
	+E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760
	+Volume = 11096.6415
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957055 1.30421e-05
	- 2 104.52 0.000730223
	----------------- Step 40000 ----- CPU = 279.7644 (sec) ----------------
	-TotEng = -3256.2008 KinEng = 606.9618 Temp = 281.2474
	-PotEng = -3863.1626 E_bond = 1.5771 E_angle = 0.8116
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3020
	-E_coul = 25385.5019 E_long = -30013.3552 Press = 647.2532
	-Volume = 11155.0053
	+ 2 0.957005 5.33259e-06
	+ 2 104.52 0.00037084
	+---------------- Step 40000 ----- CPU = 353.6166 (sec) ----------------
	+TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272
	+PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833
	+E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557
	+Volume = 11073.0142
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956989 4.77043e-06
	- 2 104.52 0.000366077
	----------------- Step 45000 ----- CPU = 316.2513 (sec) ----------------
	-TotEng = -3341.7778 KinEng = 618.4272 Temp = 286.5601
	-PotEng = -3960.2050 E_bond = 0.3642 E_angle = 1.8155
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6682
	-E_coul = 25305.5804 E_long = -30015.6333 Press = 191.5321
	-Volume = 10920.4356
	+ 2 0.956987 5.92932e-06
	+ 2 104.52 0.000548447
	+---------------- Step 45000 ----- CPU = 397.9540 (sec) ----------------
	+TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981
	+PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668
	+E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724
	+Volume = 11018.7109
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957047 4.47752e-06
	- 2 104.52 0.000470871
	----------------- Step 50000 ----- CPU = 351.6902 (sec) ----------------
	-TotEng = -3280.2243 KinEng = 675.4526 Temp = 312.9839
	-PotEng = -3955.6769 E_bond = 1.0534 E_angle = 0.4797
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0790
	-E_coul = 25350.1359 E_long = -30014.4249 Press = -535.8344
	-Volume = 10943.9197
	+ 2 0.95698 7.47107e-06
	+ 2 104.52 0.000563539
	+---------------- Step 50000 ----- CPU = 442.1569 (sec) ----------------
	+TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890
	+PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963
	+E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744
	+Volume = 11094.5180
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956992 5.64124e-06
	- 2 104.52 0.000612733
	----------------- Step 55000 ----- CPU = 386.8271 (sec) ----------------
	-TotEng = -3298.5300 KinEng = 658.6510 Temp = 305.1986
	-PotEng = -3957.1810 E_bond = 0.7201 E_angle = 1.1381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0507
	-E_coul = 25390.2468 E_long = -30014.3368 Press = -1336.4787
	-Volume = 10998.1882
	+ 2 0.956981 7.54019e-06
	+ 2 104.52 0.000541853
	+---------------- Step 55000 ----- CPU = 487.4168 (sec) ----------------
	+TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905
	+PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041
	+E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855
	+Volume = 10859.3567
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957025 5.4847e-06
	- 2 104.52 0.000403552
	----------------- Step 60000 ----- CPU = 423.0183 (sec) ----------------
	-TotEng = -3274.3209 KinEng = 658.3266 Temp = 305.0483
	-PotEng = -3932.6475 E_bond = 0.7751 E_angle = 1.3689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5760
	-E_coul = 25321.3528 E_long = -30016.7203 Press = 540.8255
	-Volume = 11028.9879
	+ 2 0.956953 1.07899e-05
	+ 2 104.52 0.000846309
	+---------------- Step 60000 ----- CPU = 532.6815 (sec) ----------------
	+TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634
	+PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234
	+E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012
	+Volume = 10762.6065
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957026 5.18038e-06
	- 2 104.52 0.000495793
	----------------- Step 65000 ----- CPU = 458.4038 (sec) ----------------
	-TotEng = -3266.3139 KinEng = 631.0105 Temp = 292.3908
	-PotEng = -3897.3244 E_bond = 0.5472 E_angle = 1.3569
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2996
	-E_coul = 25390.8957 E_long = -30012.4237 Press = -61.3356
	-Volume = 10966.7588
	+ 2 0.95698 1.59768e-05
	+ 2 104.52 0.00139502
	+---------------- Step 65000 ----- CPU = 577.8168 (sec) ----------------
	+TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548
	+PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459
	+E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164
	+Volume = 10925.8742
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956995 5.78501e-06
	- 2 104.52 0.000504398
	----------------- Step 70000 ----- CPU = 493.4482 (sec) ----------------
	-TotEng = -3342.4977 KinEng = 620.4010 Temp = 287.4747
	-PotEng = -3962.8986 E_bond = 0.5982 E_angle = 2.4495
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8570
	-E_coul = 25269.8705 E_long = -30015.6738 Press = 301.0020
	-Volume = 11033.4572
	+ 2 0.956994 4.24662e-06
	+ 2 104.52 0.000438721
	+---------------- Step 70000 ----- CPU = 623.0213 (sec) ----------------
	+TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639
	+PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061
	+E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420
	+Volume = 11046.0437
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957004 8.22447e-06
	- 2 104.52 0.000741426
	----------------- Step 75000 ----- CPU = 529.1081 (sec) ----------------
	-TotEng = -3305.9931 KinEng = 675.6825 Temp = 313.0905
	-PotEng = -3981.6756 E_bond = 0.6641 E_angle = 0.4772
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6622
	-E_coul = 25295.4725 E_long = -30014.9516 Press = -452.0500
	-Volume = 11113.0935
	+ 2 0.956989 5.39164e-06
	+ 2 104.52 0.000408208
	+---------------- Step 75000 ----- CPU = 668.2139 (sec) ----------------
	+TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177
	+PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339
	+E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910
	+Volume = 10889.1590
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.956981 4.85311e-06
	- 2 104.52 0.000483126
	----------------- Step 80000 ----- CPU = 565.0548 (sec) ----------------
	-TotEng = -3331.0481 KinEng = 616.3410 Temp = 285.5934
	-PotEng = -3947.3891 E_bond = 0.9999 E_angle = 1.8326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5582
	-E_coul = 25319.5499 E_long = -30015.3297 Press = 93.6393
	-Volume = 11033.7001
	+ 2 0.957022 7.10082e-06
	+ 2 104.52 0.00053061
	+---------------- Step 80000 ----- CPU = 713.0857 (sec) ----------------
	+TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123
	+PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300
	+E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084
	+Volume = 11138.3340
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957017 7.89047e-06
	- 2 104.52 0.000580795
	----------------- Step 85000 ----- CPU = 600.6159 (sec) ----------------
	-TotEng = -3310.1033 KinEng = 647.6465 Temp = 300.0994
	-PotEng = -3957.7498 E_bond = 0.6311 E_angle = 2.2949
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6345
	-E_coul = 25301.1866 E_long = -30015.4969 Press = -127.2443
	-Volume = 11069.5559
	+ 2 0.956964 8.73398e-06
	+ 2 104.52 0.00066914
	+---------------- Step 85000 ----- CPU = 758.0691 (sec) ----------------
	+TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423
	+PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671
	+E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136
	+Volume = 11055.8969
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.956993 5.7513e-06
	- 2 104.52 0.00052253
	----------------- Step 90000 ----- CPU = 636.3647 (sec) ----------------
	-TotEng = -3350.2753 KinEng = 663.0130 Temp = 307.2198
	-PotEng = -4013.2884 E_bond = 0.2356 E_angle = 0.8536
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9167
	-E_coul = 25223.0324 E_long = -30016.3266 Press = 339.4928
	-Volume = 11158.2683
	+ 2 0.957007 6.12156e-06
	+ 2 104.52 0.000458896
	+---------------- Step 90000 ----- CPU = 804.5921 (sec) ----------------
	+TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727
	+PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503
	+E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877
	+Volume = 10920.8331
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956958 7.06079e-06
	- 2 104.52 0.000973341
	----------------- Step 95000 ----- CPU = 671.6208 (sec) ----------------
	-TotEng = -3321.8945 KinEng = 615.8760 Temp = 285.3780
	-PotEng = -3937.7705 E_bond = 1.5522 E_angle = 2.8462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0593
	-E_coul = 25336.3178 E_long = -30015.5460 Press = -258.8784
	-Volume = 10902.9870
	+ 2 0.957042 6.45332e-06
	+ 2 104.52 0.000401069
	+---------------- Step 95000 ----- CPU = 850.0700 (sec) ----------------
	+TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789
	+PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151
	+E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687
	+Volume = 11069.2530
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.956999 5.00731e-06
	- 2 104.52 0.000439036
	----------------- Step 100000 ----- CPU = 707.4187 (sec) ----------------
	-TotEng = -3397.6983 KinEng = 640.7653 Temp = 296.9109
	-PotEng = -4038.4637 E_bond = 0.9592 E_angle = 1.3999
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8336
	-E_coul = 25243.6826 E_long = -30017.3389 Press = -831.8069
	-Volume = 10888.1185
	+ 2 0.956965 9.38718e-06
	+ 2 104.52 0.000766934
	+---------------- Step 100000 ----- CPU = 895.6044 (sec) ----------------
	+TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802
	+PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286
	+E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969
	+Volume = 11289.3009
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956999 7.9367e-06
	- 2 104.52 0.000821331
	----------------- Step 105000 ----- CPU = 741.9568 (sec) ----------------
	-TotEng = -3336.6535 KinEng = 617.5679 Temp = 286.1619
	-PotEng = -3954.2214 E_bond = 0.0719 E_angle = 0.5254
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1191
	-E_coul = 25277.2085 E_long = -30016.1464 Press = 1008.2951
	-Volume = 10833.9905
	+ 2 0.957008 5.94751e-06
	+ 2 104.52 0.000411838
	+---------------- Step 105000 ----- CPU = 941.2766 (sec) ----------------
	+TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361
	+PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303
	+E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367
	+Volume = 10902.9277
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.956943 5.47027e-06
	- 2 104.52 0.00047521
	----------------- Step 110000 ----- CPU = 777.1112 (sec) ----------------
	-TotEng = -3281.3290 KinEng = 638.8682 Temp = 296.0318
	-PotEng = -3920.1973 E_bond = 0.8147 E_angle = 0.6841
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9946
	-E_coul = 25389.9722 E_long = -30016.6628 Press = -652.3608
	-Volume = 11173.5243
	+ 2 0.957061 7.59926e-06
	+ 2 104.52 0.000811486
	+---------------- Step 110000 ----- CPU = 987.3760 (sec) ----------------
	+TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941
	+PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285
	+E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801
	+Volume = 11171.4467
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956961 8.59553e-06
	- 2 104.52 0.000806019
	----------------- Step 115000 ----- CPU = 812.8009 (sec) ----------------
	-TotEng = -3224.0854 KinEng = 695.7405 Temp = 322.3847
	-PotEng = -3919.8259 E_bond = 0.4197 E_angle = 0.5386
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1043
	-E_coul = 25313.1092 E_long = -30015.9977 Press = 1393.5963
	-Volume = 10934.0719
	+ 2 0.95704 6.3592e-06
	+ 2 104.52 0.000694746
	+---------------- Step 115000 ----- CPU = 1033.3266 (sec) ----------------
	+TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091
	+PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631
	+E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590
	+Volume = 10857.4169
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.956967 6.70203e-06
	- 2 104.52 0.000567855
	----------------- Step 120000 ----- CPU = 847.9225 (sec) ----------------
	-TotEng = -3316.9156 KinEng = 648.3412 Temp = 300.4213
	-PotEng = -3965.2568 E_bond = 0.0526 E_angle = 1.2481
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6369
	-E_coul = 25360.7931 E_long = -30010.9875 Press = -768.1160
	-Volume = 10695.0559
	+ 2 0.95698 6.08897e-06
	+ 2 104.52 0.000422737
	+---------------- Step 120000 ----- CPU = 1079.1062 (sec) ----------------
	+TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978
	+PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640
	+E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711
	+Volume = 10740.3035
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.957021 5.97786e-06
	- 2 104.52 0.000414139
	----------------- Step 125000 ----- CPU = 883.0279 (sec) ----------------
	-TotEng = -3242.5404 KinEng = 649.1865 Temp = 300.8130
	-PotEng = -3891.7269 E_bond = 1.0670 E_angle = 0.8268
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2510
	-E_coul = 25399.0014 E_long = -30013.8731 Press = 396.7536
	-Volume = 10887.1652
	+ 2 0.957038 6.51494e-06
	+ 2 104.52 0.000582964
	+---------------- Step 125000 ----- CPU = 1124.6805 (sec) ----------------
	+TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874
	+PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280
	+E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134
	+Volume = 11116.8887
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956992 8.56877e-06
	- 2 104.52 0.000631269
	----------------- Step 130000 ----- CPU = 918.6374 (sec) ----------------
	-TotEng = -3307.6150 KinEng = 634.9894 Temp = 294.2345
	-PotEng = -3942.6043 E_bond = 0.6212 E_angle = 2.5193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2169
	-E_coul = 25331.7586 E_long = -30017.7204 Press = -408.5897
	-Volume = 11202.0924
	+ 2 0.956939 1.23522e-05
	+ 2 104.52 0.00125815
	+---------------- Step 130000 ----- CPU = 1170.5747 (sec) ----------------
	+TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634
	+PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402
	+E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865
	+Volume = 11099.1210
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956964 4.57455e-06
	- 2 104.52 0.000408075
	----------------- Step 135000 ----- CPU = 953.2848 (sec) ----------------
	-TotEng = -3269.3047 KinEng = 642.7222 Temp = 297.8176
	-PotEng = -3912.0268 E_bond = 0.5534 E_angle = 1.6332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1993
	-E_coul = 25363.8169 E_long = -30016.2296 Press = -70.2104
	-Volume = 11336.2364
	+ 2 0.956989 1.31572e-05
	+ 2 104.52 0.000977781
	+---------------- Step 135000 ----- CPU = 1215.2326 (sec) ----------------
	+TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565
	+PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439
	+E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525
	+Volume = 10864.6021
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.957051 9.02553e-06
	- 2 104.52 0.000697189
	----------------- Step 140000 ----- CPU = 988.3805 (sec) ----------------
	-TotEng = -3263.4626 KinEng = 688.6669 Temp = 319.1070
	-PotEng = -3952.1295 E_bond = 1.5398 E_angle = 1.6210
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535
	-E_coul = 25307.0330 E_long = -30016.7768 Press = 141.2366
	-Volume = 11085.8594
	+ 2 0.957028 7.68127e-06
	+ 2 104.52 0.000607747
	+---------------- Step 140000 ----- CPU = 1260.0317 (sec) ----------------
	+TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223
	+PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704
	+E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530
	+Volume = 10873.8309
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.956954 6.88183e-06
	- 2 104.52 0.000685902
	----------------- Step 145000 ----- CPU = 1024.0765 (sec) ----------------
	-TotEng = -3280.8508 KinEng = 639.3360 Temp = 296.2486
	-PotEng = -3920.1868 E_bond = 0.7081 E_angle = 2.2973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1758
	-E_coul = 25354.4356 E_long = -30014.8036 Press = -191.7837
	-Volume = 11108.9704
	+ 2 0.957025 6.10008e-06
	+ 2 104.52 0.000444577
	+---------------- Step 145000 ----- CPU = 1305.9041 (sec) ----------------
	+TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018
	+PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836
	+E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288
	+Volume = 10822.5940
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957002 4.67899e-06
	- 2 104.52 0.00042118
	----------------- Step 150000 ----- CPU = 1059.1838 (sec) ----------------
	-TotEng = -3275.4412 KinEng = 677.8674 Temp = 314.1029
	-PotEng = -3953.3086 E_bond = 0.2114 E_angle = 0.4426
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8622
	-E_coul = 25319.2621 E_long = -30015.0869 Press = -362.1008
	-Volume = 11284.0338
	+ 2 0.957003 6.85766e-06
	+ 2 104.52 0.00049754
	+---------------- Step 150000 ----- CPU = 1351.1657 (sec) ----------------
	+TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254
	+PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004
	+E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168
	+Volume = 10858.3368
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.957046 5.22804e-06
	- 2 104.52 0.000395196
	----------------- Step 155000 ----- CPU = 1094.8066 (sec) ----------------
	-TotEng = -3273.6898 KinEng = 660.6590 Temp = 306.1290
	-PotEng = -3934.3488 E_bond = 0.2950 E_angle = 0.6537
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7431
	-E_coul = 25388.6834 E_long = -30015.7242 Press = -689.7240
	-Volume = 10877.0833
	+ 2 0.957036 5.87066e-06
	+ 2 104.52 0.000405982
	+---------------- Step 155000 ----- CPU = 1397.7633 (sec) ----------------
	+TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955
	+PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865
	+E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612
	+Volume = 11088.9302
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.957072 7.77346e-06
	- 2 104.52 0.000642491
	----------------- Step 160000 ----- CPU = 1130.1589 (sec) ----------------
	-TotEng = -3274.1236 KinEng = 642.6563 Temp = 297.7871
	-PotEng = -3916.7799 E_bond = 0.6459 E_angle = 1.9400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4845
	-E_coul = 25321.6168 E_long = -30014.4673 Press = 873.0771
	-Volume = 11060.0769
	+ 2 0.956989 5.07642e-06
	+ 2 104.52 0.000358211
	+---------------- Step 160000 ----- CPU = 1443.0789 (sec) ----------------
	+TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829
	+PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575
	+E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284
	+Volume = 10784.8916
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957037 9.39305e-06
	- 2 104.52 0.000708637
	----------------- Step 165000 ----- CPU = 1164.9848 (sec) ----------------
	-TotEng = -3240.9177 KinEng = 706.9021 Temp = 327.5566
	-PotEng = -3947.8198 E_bond = 1.7435 E_angle = 0.8139
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7981
	-E_coul = 25318.4965 E_long = -30014.6718 Press = 109.9957
	-Volume = 11144.7235
	+ 2 0.956991 1.73638e-05
	+ 2 104.52 0.00102903
	+---------------- Step 165000 ----- CPU = 1488.3109 (sec) ----------------
	+TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896
	+PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028
	+E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704
	+Volume = 10897.5820
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957022 6.87614e-06
	- 2 104.52 0.000885315
	----------------- Step 170000 ----- CPU = 1200.3188 (sec) ----------------
	-TotEng = -3290.0646 KinEng = 633.6824 Temp = 293.6289
	-PotEng = -3923.7470 E_bond = 1.8596 E_angle = 2.4457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4042
	-E_coul = 25305.2794 E_long = -30012.7360 Press = 696.5535
	-Volume = 11151.0804
	+ 2 0.956959 4.71829e-06
	+ 2 104.52 0.00041398
	+---------------- Step 170000 ----- CPU = 1533.7098 (sec) ----------------
	+TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805
	+PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599
	+E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219
	+Volume = 11092.6775
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957058 6.18585e-06
	- 2 104.52 0.000557742
	----------------- Step 175000 ----- CPU = 1236.2487 (sec) ----------------
	-TotEng = -3271.5534 KinEng = 660.0099 Temp = 305.8283
	-PotEng = -3931.5634 E_bond = 0.4716 E_angle = 0.3489
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2015
	-E_coul = 25378.1910 E_long = -30013.7764 Press = -420.2527
	-Volume = 10895.3335
	+ 2 0.956951 1.0174e-05
	+ 2 104.52 0.00112007
	+---------------- Step 175000 ----- CPU = 1579.0425 (sec) ----------------
	+TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922
	+PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796
	+E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016
	+Volume = 10459.6029
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956956 6.29592e-06
	- 2 104.52 0.000612941
	----------------- Step 180000 ----- CPU = 1271.7667 (sec) ----------------
	-TotEng = -3338.3190 KinEng = 632.9366 Temp = 293.2833
	-PotEng = -3971.2556 E_bond = 0.6177 E_angle = 1.7927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3905
	-E_coul = 25324.4615 E_long = -30012.5180 Press = -726.8293
	-Volume = 11002.4876
	+ 2 0.957007 1.78346e-05
	+ 2 104.52 0.00105557
	+---------------- Step 180000 ----- CPU = 1624.4897 (sec) ----------------
	+TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526
	+PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781
	+E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227
	+Volume = 11211.8392
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956978 6.5616e-06
	- 2 104.52 0.000427115
	----------------- Step 185000 ----- CPU = 1306.7849 (sec) ----------------
	-TotEng = -3370.4577 KinEng = 629.3541 Temp = 291.6233
	-PotEng = -3999.8118 E_bond = 1.0765 E_angle = 2.0607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3226
	-E_coul = 25254.0184 E_long = -30017.2900 Press = -298.7896
	-Volume = 11072.3289
	+ 2 0.957012 5.0665e-06
	+ 2 104.52 0.000437278
	+---------------- Step 185000 ----- CPU = 1669.4990 (sec) ----------------
	+TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950
	+PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876
	+E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667
	+Volume = 10883.0565
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.956995 5.99987e-06
	- 2 104.52 0.000507056
	----------------- Step 190000 ----- CPU = 1342.6914 (sec) ----------------
	-TotEng = -3364.8044 KinEng = 652.7581 Temp = 302.4680
	-PotEng = -4017.5626 E_bond = 1.0436 E_angle = 2.0782
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8091
	-E_coul = 25197.4735 E_long = -30014.9669 Press = 563.1201
	-Volume = 10966.3321
	+ 2 0.957008 5.47574e-06
	+ 2 104.52 0.000473028
	+---------------- Step 190000 ----- CPU = 1715.5851 (sec) ----------------
	+TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519
	+PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854
	+E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418
	+Volume = 11035.6311
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957003 5.28894e-06
	- 2 104.52 0.00060661
	----------------- Step 195000 ----- CPU = 1378.2062 (sec) ----------------
	-TotEng = -3217.6312 KinEng = 646.7089 Temp = 299.6650
	-PotEng = -3864.3401 E_bond = 1.4135 E_angle = 0.9871
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7579
	-E_coul = 25456.6025 E_long = -30017.1012 Press = -253.5599
	-Volume = 11115.2309
	+ 2 0.956986 1.03084e-05
	+ 2 104.52 0.000612563
	+---------------- Step 195000 ----- CPU = 1762.3619 (sec) ----------------
	+TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751
	+PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959
	+E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286
	+Volume = 11282.9563
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957033 1.4179e-05
	- 2 104.52 0.000920161
	----------------- Step 200000 ----- CPU = 1413.4639 (sec) ----------------
	-TotEng = -3270.5039 KinEng = 691.4684 Temp = 320.4051
	-PotEng = -3961.9723 E_bond = 1.2439 E_angle = 2.2673
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0505
	-E_coul = 25281.7123 E_long = -30013.2463 Press = 767.8040
	-Volume = 10967.1359
	+ 2 0.956971 8.17414e-06
	+ 2 104.52 0.00049289
	+---------------- Step 200000 ----- CPU = 1808.6388 (sec) ----------------
	+TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349
	+PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251
	+E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686
	+Volume = 10841.0172
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.956967 6.27125e-06
	- 2 104.52 0.000543825
	----------------- Step 205000 ----- CPU = 1448.8399 (sec) ----------------
	-TotEng = -3302.5601 KinEng = 640.9382 Temp = 296.9910
	-PotEng = -3943.4983 E_bond = 0.6053 E_angle = 1.1087
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.0011
	-E_coul = 25395.5264 E_long = -30015.7398 Press = -1357.1210
	-Volume = 10995.0909
	+ 2 0.957035 4.24442e-06
	+ 2 104.52 0.000401991
	+---------------- Step 205000 ----- CPU = 1854.8378 (sec) ----------------
	+TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772
	+PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257
	+E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501
	+Volume = 11129.5781
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.956967 9.28403e-06
	- 2 104.52 0.000882636
	----------------- Step 210000 ----- CPU = 1485.1386 (sec) ----------------
	-TotEng = -3253.5648 KinEng = 658.8648 Temp = 305.2976
	-PotEng = -3912.4296 E_bond = 1.0048 E_angle = 0.6403
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4823
	-E_coul = 25368.7511 E_long = -30012.3081 Press = 277.3786
	-Volume = 10847.8266
	+ 2 0.956995 7.06412e-06
	+ 2 104.52 0.000626791
	+---------------- Step 210000 ----- CPU = 1901.7651 (sec) ----------------
	+TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910
	+PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845
	+E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123
	+Volume = 10942.4951
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.957018 5.63764e-06
	- 2 104.52 0.000487962
	----------------- Step 215000 ----- CPU = 1520.7082 (sec) ----------------
	-TotEng = -3289.3155 KinEng = 645.4583 Temp = 299.0855
	-PotEng = -3934.7738 E_bond = 2.1342 E_angle = 0.8110
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8071
	-E_coul = 25360.9122 E_long = -30017.4383 Press = -239.2558
	-Volume = 11060.6927
	+ 2 0.956974 1.02558e-05
	+ 2 104.52 0.000955065
	+---------------- Step 215000 ----- CPU = 1947.3396 (sec) ----------------
	+TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836
	+PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207
	+E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642
	+Volume = 11075.1329
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.957041 5.8291e-06
	- 2 104.52 0.000463574
	----------------- Step 220000 ----- CPU = 1556.2015 (sec) ----------------
	-TotEng = -3275.8222 KinEng = 644.5770 Temp = 298.6771
	-PotEng = -3920.3992 E_bond = 0.5141 E_angle = 3.1031
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9122
	-E_coul = 25370.4841 E_long = -30016.4128 Press = 335.5977
	-Volume = 10760.8669
	+ 2 0.956985 9.3097e-06
	+ 2 104.52 0.000626811
	+---------------- Step 220000 ----- CPU = 1993.2462 (sec) ----------------
	+TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790
	+PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684
	+E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773
	+Volume = 10944.5081
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.956943 5.32861e-06
	- 2 104.52 0.000480196
	----------------- Step 225000 ----- CPU = 1591.9612 (sec) ----------------
	-TotEng = -3339.0471 KinEng = 635.3300 Temp = 294.3923
	-PotEng = -3974.3771 E_bond = 0.1846 E_angle = 1.7936
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5164
	-E_coul = 25248.9523 E_long = -30014.8240 Press = 558.8024
	-Volume = 11210.5319
	+ 2 0.957004 7.87066e-06
	+ 2 104.52 0.000578292
	+---------------- Step 225000 ----- CPU = 2038.3586 (sec) ----------------
	+TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375
	+PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012
	+E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571
	+Volume = 11046.4199
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957022 6.6644e-06
	- 2 104.52 0.00087269
	----------------- Step 230000 ----- CPU = 1628.5428 (sec) ----------------
	-TotEng = -3240.3862 KinEng = 694.9577 Temp = 322.0220
	-PotEng = -3935.3439 E_bond = 1.6330 E_angle = 1.2526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2876
	-E_coul = 25371.4097 E_long = -30015.9267 Press = -791.4230
	-Volume = 11266.7003
	+ 2 0.956994 5.00169e-06
	+ 2 104.52 0.000485511
	+---------------- Step 230000 ----- CPU = 2084.0679 (sec) ----------------
	+TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231
	+PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959
	+E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000
	+Volume = 11131.5919
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.956971 4.31952e-06
	- 2 104.52 0.000421146
	----------------- Step 235000 ----- CPU = 1664.4117 (sec) ----------------
	-TotEng = -3297.4691 KinEng = 667.9650 Temp = 309.5144
	-PotEng = -3965.4341 E_bond = 1.8768 E_angle = 0.5879
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2904
	-E_coul = 25308.8764 E_long = -30015.0656 Press = -30.9187
	-Volume = 10815.0289
	+ 2 0.957 5.24554e-06
	+ 2 104.52 0.00042579
	+---------------- Step 235000 ----- CPU = 2129.7974 (sec) ----------------
	+TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652
	+PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738
	+E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166
	+Volume = 11053.1226
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956983 5.17368e-06
	- 2 104.52 0.000430129
	----------------- Step 240000 ----- CPU = 1700.2055 (sec) ----------------
	-TotEng = -3262.7583 KinEng = 661.3562 Temp = 306.4521
	-PotEng = -3924.1145 E_bond = 1.6850 E_angle = 1.1354
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4676
	-E_coul = 25327.8503 E_long = -30015.2528 Press = 599.9597
	-Volume = 11141.3470
	+ 2 0.957062 8.67733e-06
	+ 2 104.52 0.000581563
	+---------------- Step 240000 ----- CPU = 2175.4645 (sec) ----------------
	+TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396
	+PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505
	+E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248
	+Volume = 10820.6669
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.956943 5.84474e-06
	- 2 104.52 0.000378563
	----------------- Step 245000 ----- CPU = 1735.9843 (sec) ----------------
	-TotEng = -3277.6665 KinEng = 652.2179 Temp = 302.2177
	-PotEng = -3929.8844 E_bond = 0.3798 E_angle = 2.7069
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8738
	-E_coul = 25295.5110 E_long = -30012.3560 Press = 587.2529
	-Volume = 11231.3967
	+ 2 0.957005 5.70504e-06
	+ 2 104.52 0.000414264
	+---------------- Step 245000 ----- CPU = 2221.1441 (sec) ----------------
	+TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006
	+PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619
	+E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671
	+Volume = 11018.4597
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956975 1.11466e-05
	- 2 104.52 0.00117701
	----------------- Step 250000 ----- CPU = 1771.6310 (sec) ----------------
	-TotEng = -3338.3479 KinEng = 650.3094 Temp = 301.3333
	-PotEng = -3988.6574 E_bond = 2.7202 E_angle = 1.0418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188
	-E_coul = 25250.5236 E_long = -30016.3617 Press = 685.6577
	-Volume = 10798.3586
	-Loop time of 1771.63 on 8 procs for 250000 steps with 1085 atoms
	-
	-Pair time (%) = 1257.23 (70.9648)
	-Bond time (%) = 0.165801 (0.00935865)
	-Kspce time (%) = 279.638 (15.7842)
	-Neigh time (%) = 46.7063 (2.63634)
	-Comm time (%) = 63.7781 (3.59997)
	-Outpt time (%) = 0.00259933 (0.00014672)
	-Other time (%) = 124.106 (7.00518)
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+---------------- Step 250000 ----- CPU = 2267.1974 (sec) ----------------
	+TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658
	+Volume = 10904.7238
	+Loop time of 2267.2 on 6 procs for 250000 steps with 1085 atoms

	-FFT time (% of Kspce) = 25.3542 (9.06679)
	-FFT Gflps 3d (1d only) = 5.40719 34.646
	+Pair time (%) = 1691.12 (74.5906)
	+Bond time (%) = 0.271087 (0.0119569)
	+Kspce time (%) = 257.97 (11.3784)
	+Neigh time (%) = 65.1134 (2.87198)
	+Comm time (%) = 86.3757 (3.8098)
	+Outpt time (%) = 0.00286106 (0.000126194)
	+Other time (%) = 166.348 (7.33715)

	-Nlocal: 135.625 ave 141 max 125 min
	-Histogram: 1 0 0 0 0 2 2 0 0 3
	-Nghost: 4364 ave 4414 max 4315 min
	-Histogram: 1 1 1 1 0 0 1 1 1 1
	-Neighs: 52330.4 ave 57841 max 44678 min
	-Histogram: 1 0 0 1 2 0 1 0 1 2
	+Nlocal: 180.833 ave 190 max 168 min
	+Histogram: 1 0 0 0 0 3 0 1 0 1
	+Nghost: 5058.83 ave 5086 max 5042 min
	+Histogram: 1 1 1 1 1 0 0 0 0 1
	+Neighs: 69242 ave 74003 max 66251 min
	+Histogram: 2 2 0 0 0 0 0 0 1 1

	-Total # of neighbors = 418643
	-Ave neighs/atom = 385.846
	+Total # of neighbors = 415452
	+Ave neighs/atom = 382.905
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 19842
	-Dangerous builds = 2381
	+Neighbor list builds = 19838
	+Dangerous builds = 2399

	reset_timestep 0

	variable lambda equal ramp(1.0,0.0)

	-fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal -0.002

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	360 atoms in group owater
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.286101
	+ G vector (1/distance) = 0.285843
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0143378
	- estimated relative force accuracy = 4.31777e-05
	+ estimated absolute RMS force accuracy = 0.0144796
	+ estimated relative force accuracy = 4.36047e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/tip4p/long/soft lambda 1-2 3-4
	SHAKE stats (type/ave/delta) on step 0
	- 2 0.956975 1.11466e-05
	- 2 104.52 0.00117701
	-Memory usage per processor = 7.75788 Mbytes
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+Memory usage per processor = 7.22347 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3337.9537 KinEng = 650.3094 Temp = 301.3333
	-PotEng = -3988.2631 E_bond = 2.7202 E_angle = 1.0418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188
	-E_coul = 27013.6517 E_long = -31779.0956 Press = 695.2495
	-Volume = 10798.3586
	+TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427
	+Volume = 10904.7238
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.956965 6.98498e-06
	- 2 104.52 0.000529301
	----------------- Step 5000 ----- CPU = 35.8579 (sec) ----------------
	-TotEng = -3336.5213 KinEng = 656.9233 Temp = 304.3980
	-PotEng = -3993.4446 E_bond = 0.6171 E_angle = 5.3186
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5285
	-E_coul = 27060.4523 E_long = -31780.3612 Press = -699.3845
	-Volume = 10877.1926
	+ 2 0.957006 5.3293e-06
	+ 2 104.52 0.00039328
	+---------------- Step 5000 ----- CPU = 45.6890 (sec) ----------------
	+TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060
	+PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802
	+E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621
	+Volume = 10840.7839
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956996 4.36463e-06
	- 2 104.52 0.000444725
	----------------- Step 10000 ----- CPU = 70.8279 (sec) ----------------
	-TotEng = -3349.7608 KinEng = 603.3226 Temp = 279.5611
	-PotEng = -3953.0833 E_bond = 0.7655 E_angle = 1.8994
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6784
	-E_coul = 27067.0311 E_long = -31778.4577 Press = 88.8875
	-Volume = 11101.3236
	+ 2 0.956998 5.46421e-06
	+ 2 104.52 0.000480508
	+---------------- Step 10000 ----- CPU = 90.4528 (sec) ----------------
	+TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253
	+PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168
	+E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329
	+Volume = 11054.5810
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957021 6.64751e-06
	- 2 104.52 0.000766451
	----------------- Step 15000 ----- CPU = 106.3425 (sec) ----------------
	-TotEng = -3265.8394 KinEng = 674.5687 Temp = 312.5743
	-PotEng = -3940.4081 E_bond = 1.8983 E_angle = 1.2353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0580
	-E_coul = 27038.3781 E_long = -31777.9777 Press = 763.2917
	-Volume = 11276.6859
	+ 2 0.957046 4.61567e-06
	+ 2 104.52 0.000379913
	+---------------- Step 15000 ----- CPU = 135.6481 (sec) ----------------
	+TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057
	+PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853
	+E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807
	+Volume = 11072.5695
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.957016 4.83319e-06
	- 2 104.52 0.000414033
	----------------- Step 20000 ----- CPU = 141.8214 (sec) ----------------
	-TotEng = -3169.7146 KinEng = 686.9188 Temp = 318.2970
	-PotEng = -3856.6334 E_bond = 3.2161 E_angle = 2.3953
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7368
	-E_coul = 27201.0420 E_long = -31779.0236 Press = 354.3916
	-Volume = 10864.6836
	+ 2 0.957017 1.17793e-05
	+ 2 104.52 0.00142293
	+---------------- Step 20000 ----- CPU = 181.3286 (sec) ----------------
	+TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770
	+PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177
	+E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644
	+Volume = 10949.9409
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.957025 8.54252e-06
	- 2 104.52 0.000715522
	----------------- Step 25000 ----- CPU = 178.1947 (sec) ----------------
	-TotEng = -3334.9707 KinEng = 632.2315 Temp = 292.9566
	-PotEng = -3967.2022 E_bond = 2.6586 E_angle = 1.0624
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2585
	-E_coul = 27038.7605 E_long = -31778.9423 Press = 460.6617
	-Volume = 11039.9105
	+ 2 0.957015 1.08998e-05
	+ 2 104.52 0.00084596
	+---------------- Step 25000 ----- CPU = 226.9653 (sec) ----------------
	+TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929
	+PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	+E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574
	+Volume = 11118.6671
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956976 7.97946e-06
	- 2 104.52 0.000595965
	----------------- Step 30000 ----- CPU = 215.8903 (sec) ----------------
	-TotEng = -3278.7509 KinEng = 629.6288 Temp = 291.7506
	-PotEng = -3908.3798 E_bond = 0.4111 E_angle = 0.7535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0647
	-E_coul = 27138.7341 E_long = -31776.3432 Press = -304.2212
	-Volume = 11184.4790
	+ 2 0.957021 4.90626e-06
	+ 2 104.52 0.000473692
	+---------------- Step 30000 ----- CPU = 275.2170 (sec) ----------------
	+TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891
	+PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560
	+E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681
	+Volume = 10949.6104
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.956984 5.29773e-06
	- 2 104.52 0.000434183
	----------------- Step 35000 ----- CPU = 252.8423 (sec) ----------------
	-TotEng = -3332.7812 KinEng = 625.0424 Temp = 289.6254
	-PotEng = -3957.8237 E_bond = 0.9576 E_angle = 0.6181
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3813
	-E_coul = 27117.5738 E_long = -31776.3544 Press = -1060.6095
	-Volume = 11104.0913
	+ 2 0.956949 7.6714e-06
	+ 2 104.52 0.000720106
	+---------------- Step 35000 ----- CPU = 323.2652 (sec) ----------------
	+TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595
	+PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998
	+E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316
	+Volume = 11080.6525
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957023 5.52037e-06
	- 2 104.52 0.000420901
	----------------- Step 40000 ----- CPU = 290.0957 (sec) ----------------
	-TotEng = -3263.8175 KinEng = 678.2899 Temp = 314.2986
	-PotEng = -3942.1074 E_bond = 1.5716 E_angle = 2.7509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2851
	-E_coul = 27127.9547 E_long = -31778.6697 Press = -601.9213
	-Volume = 10950.4861
	+ 2 0.957009 5.17228e-06
	+ 2 104.52 0.000421519
	+---------------- Step 40000 ----- CPU = 370.9767 (sec) ----------------
	+TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386
	+PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519
	+E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215
	+Volume = 10955.3133
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956965 7.13038e-06
	- 2 104.52 0.000447165
	----------------- Step 45000 ----- CPU = 327.8872 (sec) ----------------
	-TotEng = -3361.3655 KinEng = 675.4761 Temp = 312.9948
	-PotEng = -4036.8416 E_bond = 0.8001 E_angle = 1.0857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2767
	-E_coul = 26968.2388 E_long = -31780.2429 Press = -195.5652
	-Volume = 11048.1255
	+ 2 0.957014 1.38139e-05
	+ 2 104.52 0.000841167
	+---------------- Step 45000 ----- CPU = 418.9353 (sec) ----------------
	+TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030
	+PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084
	+E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500
	+Volume = 10983.9489
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957038 1.02096e-05
	- 2 104.52 0.0006356
	----------------- Step 50000 ----- CPU = 364.2472 (sec) ----------------
	-TotEng = -3284.0238 KinEng = 666.4782 Temp = 308.8255
	-PotEng = -3950.5021 E_bond = 1.7277 E_angle = 1.4830
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4340
	-E_coul = 27034.7585 E_long = -31774.9052 Press = 503.6324
	-Volume = 11221.8204
	+ 2 0.957023 1.20422e-05
	+ 2 104.52 0.000735749
	+---------------- Step 50000 ----- CPU = 467.4875 (sec) ----------------
	+TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721
	+PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610
	+E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489
	+Volume = 10944.8194
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.957012 7.16943e-06
	- 2 104.52 0.00062796
	----------------- Step 55000 ----- CPU = 401.5789 (sec) ----------------
	-TotEng = -3233.4742 KinEng = 668.3941 Temp = 309.7132
	-PotEng = -3901.8683 E_bond = 0.7483 E_angle = 0.4622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6588
	-E_coul = 27160.7509 E_long = -31778.4884 Press = -516.4684
	-Volume = 11267.8644
	+ 2 0.957004 7.24893e-06
	+ 2 104.52 0.000724981
	+---------------- Step 55000 ----- CPU = 514.3149 (sec) ----------------
	+TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086
	+PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027
	+E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747
	+Volume = 10929.8899
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.956997 5.16823e-06
	- 2 104.52 0.000376285
	----------------- Step 60000 ----- CPU = 439.0706 (sec) ----------------
	-TotEng = -3316.2588 KinEng = 674.5084 Temp = 312.5464
	-PotEng = -3990.7672 E_bond = 2.5296 E_angle = 1.0825
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8088
	-E_coul = 26970.0626 E_long = -31780.2506 Press = 1303.8436
	-Volume = 10845.3530
	+ 2 0.956968 4.5319e-06
	+ 2 104.52 0.000389803
	+---------------- Step 60000 ----- CPU = 562.1307 (sec) ----------------
	+TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963
	+PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237
	+E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314
	+Volume = 11259.7929
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957027 1.34142e-05
	- 2 104.52 0.000731171
	----------------- Step 65000 ----- CPU = 476.0743 (sec) ----------------
	-TotEng = -3363.7387 KinEng = 655.9597 Temp = 303.9515
	-PotEng = -4019.6984 E_bond = 1.2200 E_angle = 1.5248
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.0426
	-E_coul = 26938.6833 E_long = -31781.1692 Press = 1703.6959
	-Volume = 10650.1157
	+ 2 0.957002 9.59054e-06
	+ 2 104.52 0.000652025
	+---------------- Step 65000 ----- CPU = 610.9810 (sec) ----------------
	+TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410
	+PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887
	+E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342
	+Volume = 10906.6887
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956962 1.42382e-05
	- 2 104.52 0.00125395
	----------------- Step 70000 ----- CPU = 513.2769 (sec) ----------------
	-TotEng = -3310.9349 KinEng = 663.7482 Temp = 307.5605
	-PotEng = -3974.6831 E_bond = 1.5871 E_angle = 1.8497
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6129
	-E_coul = 27065.7337 E_long = -31776.4666 Press = -548.3948
	-Volume = 11241.3001
	+ 2 0.956993 9.78417e-06
	+ 2 104.52 0.000905381
	+---------------- Step 70000 ----- CPU = 658.7982 (sec) ----------------
	+TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498
	+PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935
	+E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120
	+Volume = 10907.3578
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957004 5.3886e-06
	- 2 104.52 0.000451205
	----------------- Step 75000 ----- CPU = 551.0355 (sec) ----------------
	-TotEng = -3301.0469 KinEng = 662.4069 Temp = 306.9389
	-PotEng = -3963.4537 E_bond = 3.7691 E_angle = 2.2025
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8736
	-E_coul = 27046.8703 E_long = -31778.1693 Press = 505.8376
	-Volume = 10773.8893
	+ 2 0.957073 1.50218e-05
	+ 2 104.52 0.00162806
	+---------------- Step 75000 ----- CPU = 706.1820 (sec) ----------------
	+TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389
	+PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429
	+E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539
	+Volume = 11136.2031
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.956976 1.49503e-05
	- 2 104.52 0.00132792
	----------------- Step 80000 ----- CPU = 587.7184 (sec) ----------------
	-TotEng = -3375.8621 KinEng = 634.1720 Temp = 293.8558
	-PotEng = -4010.0342 E_bond = 1.1636 E_angle = 1.7795
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.0085
	-E_coul = 26919.6283 E_long = -31775.6141 Press = 1244.6207
	-Volume = 11111.5329
	+ 2 0.957003 7.45755e-06
	+ 2 104.52 0.000691201
	+---------------- Step 80000 ----- CPU = 753.2309 (sec) ----------------
	+TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104
	+PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029
	+E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767
	+Volume = 11101.0980
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.956915 8.38315e-06
	- 2 104.52 0.000653673
	----------------- Step 85000 ----- CPU = 624.7647 (sec) ----------------
	-TotEng = -3348.3615 KinEng = 628.4660 Temp = 291.2118
	-PotEng = -3976.8275 E_bond = 1.1759 E_angle = 3.6027
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3453
	-E_coul = 27049.9958 E_long = -31777.9473 Press = 31.6261
	-Volume = 10901.2369
	+ 2 0.957029 1.10238e-05
	+ 2 104.52 0.000749527
	+---------------- Step 85000 ----- CPU = 800.5906 (sec) ----------------
	+TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303
	+PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703
	+E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620
	+Volume = 10755.7144
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.957008 5.72333e-06
	- 2 104.52 0.000421375
	----------------- Step 90000 ----- CPU = 661.5243 (sec) ----------------
	-TotEng = -3272.6812 KinEng = 656.0762 Temp = 304.0055
	-PotEng = -3928.7574 E_bond = 1.8287 E_angle = 1.5591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8403
	-E_coul = 27125.7008 E_long = -31780.6863 Press = -383.6320
	-Volume = 11059.2297
	+ 2 0.95697 1.43365e-05
	+ 2 104.52 0.00170274
	+---------------- Step 90000 ----- CPU = 848.9283 (sec) ----------------
	+TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473
	+PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640
	+E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956
	+Volume = 11022.6419
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956993 5.73108e-06
	- 2 104.52 0.000518529
	----------------- Step 95000 ----- CPU = 699.2098 (sec) ----------------
	-TotEng = -3326.4601 KinEng = 620.6036 Temp = 287.5686
	-PotEng = -3947.0637 E_bond = 1.4900 E_angle = 2.3703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4136
	-E_coul = 27039.2627 E_long = -31777.6002 Press = 1109.9812
	-Volume = 10872.3639
	+ 2 0.957065 5.92725e-06
	+ 2 104.52 0.000480869
	+---------------- Step 95000 ----- CPU = 896.1188 (sec) ----------------
	+TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129
	+PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961
	+E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459
	+Volume = 11195.5041
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.956998 9.11948e-06
	- 2 104.52 0.000683837
	----------------- Step 100000 ----- CPU = 735.9821 (sec) ----------------
	-TotEng = -3358.2167 KinEng = 642.2974 Temp = 297.6208
	-PotEng = -4000.5141 E_bond = 1.4444 E_angle = 1.4765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0161
	-E_coul = 27048.0570 E_long = -31777.5080 Press = -1508.3431
	-Volume = 11391.9787
	+ 2 0.956972 1.18928e-05
	+ 2 104.52 0.000908584
	+---------------- Step 100000 ----- CPU = 943.8463 (sec) ----------------
	+TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115
	+PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188
	+E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091
	+Volume = 10848.1692
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956999 9.29175e-06
	- 2 104.52 0.000867619
	----------------- Step 105000 ----- CPU = 772.8914 (sec) ----------------
	-TotEng = -3309.5663 KinEng = 646.6538 Temp = 299.6394
	-PotEng = -3956.2201 E_bond = 0.9672 E_angle = 0.8028
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7633
	-E_coul = 27089.2569 E_long = -31779.0104 Press = -101.7826
	-Volume = 11028.4978
	+ 2 0.957001 4.46887e-06
	+ 2 104.52 0.000464883
	+---------------- Step 105000 ----- CPU = 992.1164 (sec) ----------------
	+TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573
	+PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452
	+E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830
	+Volume = 10908.8270
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957006 1.07211e-05
	- 2 104.52 0.00142448
	----------------- Step 110000 ----- CPU = 810.2407 (sec) ----------------
	-TotEng = -3340.8469 KinEng = 630.9418 Temp = 292.3590
	-PotEng = -3971.7887 E_bond = 0.5789 E_angle = 1.3072
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1550
	-E_coul = 27091.8206 E_long = -31778.6503 Press = -971.5806
	-Volume = 11184.9947
	+ 2 0.957008 5.08991e-06
	+ 2 104.52 0.000400631
	+---------------- Step 110000 ----- CPU = 1040.7845 (sec) ----------------
	+TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346
	+PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193
	+E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313
	+Volume = 10927.3663
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956991 7.02641e-06
	- 2 104.52 0.000474313
	----------------- Step 115000 ----- CPU = 846.4953 (sec) ----------------
	-TotEng = -3280.6533 KinEng = 643.0810 Temp = 297.9839
	-PotEng = -3923.7342 E_bond = 0.3492 E_angle = 0.8558
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9915
	-E_coul = 27179.9927 E_long = -31774.9234 Press = -1467.5282
	-Volume = 11221.2055
	+ 2 0.957073 1.31114e-05
	+ 2 104.52 0.000994278
	+---------------- Step 115000 ----- CPU = 1088.5669 (sec) ----------------
	+TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397
	+PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768
	+E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882
	+Volume = 10988.9364
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.957027 6.30151e-06
	- 2 104.52 0.000424609
	----------------- Step 120000 ----- CPU = 883.5964 (sec) ----------------
	-TotEng = -3313.2472 KinEng = 651.0976 Temp = 301.6986
	-PotEng = -3964.3448 E_bond = 1.1595 E_angle = 0.6421
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4368
	-E_coul = 27025.8271 E_long = -31778.4103 Press = 1673.1194
	-Volume = 10494.4202
	+ 2 0.956963 1.22407e-05
	+ 2 104.52 0.00101767
	+---------------- Step 120000 ----- CPU = 1136.4296 (sec) ----------------
	+TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729
	+PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574
	+E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909
	+Volume = 10691.9496
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.957 9.26862e-06
	- 2 104.52 0.000634436
	----------------- Step 125000 ----- CPU = 920.8274 (sec) ----------------
	-TotEng = -3321.6671 KinEng = 633.5751 Temp = 293.5792
	-PotEng = -3955.2423 E_bond = 1.7341 E_angle = 0.4570
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0885
	-E_coul = 27073.4097 E_long = -31775.9316 Press = 338.5107
	-Volume = 10718.2939
	+ 2 0.956969 8.48042e-06
	+ 2 104.52 0.000652829
	+---------------- Step 125000 ----- CPU = 1184.1181 (sec) ----------------
	+TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547
	+PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606
	+E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956
	+Volume = 11023.8388
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956994 8.46441e-06
	- 2 104.52 0.000621598
	----------------- Step 130000 ----- CPU = 955.5098 (sec) ----------------
	-TotEng = -3282.3169 KinEng = 624.2235 Temp = 289.2459
	-PotEng = -3906.5404 E_bond = 2.3580 E_angle = 2.3100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9716
	-E_coul = 27139.7115 E_long = -31777.8915 Press = -153.9913
	-Volume = 10989.9594
	+ 2 0.957029 6.86644e-06
	+ 2 104.52 0.000546896
	+---------------- Step 130000 ----- CPU = 1229.7943 (sec) ----------------
	+TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349
	+PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254
	+E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283
	+Volume = 11158.2507
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956971 1.13657e-05
	- 2 104.52 0.000871779
	----------------- Step 135000 ----- CPU = 990.6871 (sec) ----------------
	-TotEng = -3276.9074 KinEng = 626.6651 Temp = 290.3773
	-PotEng = -3903.5725 E_bond = 1.2901 E_angle = 0.6463
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2912
	-E_coul = 27172.4782 E_long = -31777.2783 Press = -738.2159
	-Volume = 11108.1678
	+ 2 0.956942 4.56997e-06
	+ 2 104.52 0.000484739
	+---------------- Step 135000 ----- CPU = 1275.4857 (sec) ----------------
	+TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480
	+PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954
	+E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821
	+Volume = 10964.9293
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.957021 5.10233e-06
	- 2 104.52 0.000534843
	----------------- Step 140000 ----- CPU = 1026.1922 (sec) ----------------
	-TotEng = -3296.3499 KinEng = 630.9612 Temp = 292.3680
	-PotEng = -3927.3111 E_bond = 0.1721 E_angle = 1.5105
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4608
	-E_coul = 27117.8650 E_long = -31779.3196 Press = -197.0275
	-Volume = 11068.7279
	+ 2 0.957003 4.30005e-06
	+ 2 104.52 0.000441202
	+---------------- Step 140000 ----- CPU = 1320.9873 (sec) ----------------
	+TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636
	+PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399
	+E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152
	+Volume = 10970.6644
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.956992 4.34711e-06
	- 2 104.52 0.000394536
	----------------- Step 145000 ----- CPU = 1060.8844 (sec) ----------------
	-TotEng = -3318.5071 KinEng = 629.6410 Temp = 291.7562
	-PotEng = -3948.1481 E_bond = 1.0244 E_angle = 3.8895
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4693
	-E_coul = 27082.3390 E_long = -31775.8704 Press = 155.9728
	-Volume = 10851.0244
	+ 2 0.95702 5.30404e-06
	+ 2 104.52 0.000343794
	+---------------- Step 145000 ----- CPU = 1366.4890 (sec) ----------------
	+TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315
	+PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763
	+E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974
	+Volume = 11099.5163
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957021 6.0292e-06
	- 2 104.52 0.000412099
	----------------- Step 150000 ----- CPU = 1096.1392 (sec) ----------------
	-TotEng = -3289.2274 KinEng = 629.8078 Temp = 291.8335
	-PotEng = -3919.0351 E_bond = 1.2491 E_angle = 0.9053
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0389
	-E_coul = 27117.7834 E_long = -31780.0118 Press = 451.0219
	-Volume = 10807.0112
	+ 2 0.956995 1.10593e-05
	+ 2 104.52 0.001621
	+---------------- Step 150000 ----- CPU = 1411.4828 (sec) ----------------
	+TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567
	+PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046
	+E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676
	+Volume = 11029.6355
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.956993 5.04248e-06
	- 2 104.52 0.0004489
	----------------- Step 155000 ----- CPU = 1133.6501 (sec) ----------------
	-TotEng = -3310.5772 KinEng = 618.4461 Temp = 286.5689
	-PotEng = -3929.0233 E_bond = 1.4700 E_angle = 2.0103
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2005
	-E_coul = 27118.5732 E_long = -31777.2773 Press = 78.9586
	-Volume = 10932.1444
	+ 2 0.956935 6.66765e-06
	+ 2 104.52 0.000992935
	+---------------- Step 155000 ----- CPU = 1458.5227 (sec) ----------------
	+TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365
	+PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621
	+E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005
	+Volume = 11021.1240
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.957004 7.39613e-06
	- 2 104.52 0.000622821
	----------------- Step 160000 ----- CPU = 1170.3852 (sec) ----------------
	-TotEng = -3274.5917 KinEng = 651.7353 Temp = 301.9940
	-PotEng = -3926.3270 E_bond = 1.2092 E_angle = 3.6131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4078
	-E_coul = 27149.1888 E_long = -31775.7458 Press = -587.5089
	-Volume = 10863.9019
	+ 2 0.956993 7.36367e-06
	+ 2 104.52 0.000778261
	+---------------- Step 160000 ----- CPU = 1506.8274 (sec) ----------------
	+TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548
	+PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471
	+E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288
	+Volume = 11095.2683
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957015 9.10498e-06
	- 2 104.52 0.000564035
	----------------- Step 165000 ----- CPU = 1207.8422 (sec) ----------------
	-TotEng = -3328.7984 KinEng = 648.0246 Temp = 300.2746
	-PotEng = -3976.8230 E_bond = 1.0606 E_angle = 1.7342
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4126
	-E_coul = 27069.5192 E_long = -31778.5496 Press = -497.8285
	-Volume = 10914.0062
	+ 2 0.957046 4.8178e-06
	+ 2 104.52 0.000470275
	+---------------- Step 165000 ----- CPU = 1556.2376 (sec) ----------------
	+TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611
	+PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242
	+E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944
	+Volume = 11262.4202
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957 7.73857e-06
	- 2 104.52 0.000746281
	----------------- Step 170000 ----- CPU = 1245.2431 (sec) ----------------
	-TotEng = -3308.6797 KinEng = 671.3421 Temp = 311.0792
	-PotEng = -3980.0218 E_bond = 1.2329 E_angle = 1.9912
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.7802
	-E_coul = 27002.1855 E_long = -31779.2115 Press = 1282.3814
	-Volume = 10822.1742
	+ 2 0.956992 5.46091e-06
	+ 2 104.52 0.000395393
	+---------------- Step 170000 ----- CPU = 1604.8346 (sec) ----------------
	+TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171
	+PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154
	+E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759
	+Volume = 11041.9061
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957036 8.5072e-06
	- 2 104.52 0.000658481
	----------------- Step 175000 ----- CPU = 1282.4620 (sec) ----------------
	-TotEng = -3303.8512 KinEng = 640.6664 Temp = 296.8651
	-PotEng = -3944.5176 E_bond = 1.7132 E_angle = 0.8167
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2133
	-E_coul = 27056.6978 E_long = -31774.9586 Press = 555.3890
	-Volume = 11129.7013
	+ 2 0.956958 4.96276e-06
	+ 2 104.52 0.000459165
	+---------------- Step 175000 ----- CPU = 1653.1025 (sec) ----------------
	+TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688
	+PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226
	+E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161
	+Volume = 11100.7241
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956994 5.67508e-06
	- 2 104.52 0.000398668
	----------------- Step 180000 ----- CPU = 1320.0017 (sec) ----------------
	-TotEng = -3262.4866 KinEng = 632.1709 Temp = 292.9285
	-PotEng = -3894.6575 E_bond = 0.0655 E_angle = 3.0162
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 653.7022
	-E_coul = 27227.4693 E_long = -31778.9107 Press = -1241.4979
	-Volume = 11029.2982
	+ 2 0.957024 7.4436e-06
	+ 2 104.52 0.000775609
	+---------------- Step 180000 ----- CPU = 1701.8371 (sec) ----------------
	+TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702
	+PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180
	+E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884
	+Volume = 11084.5732
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956973 6.57939e-06
	- 2 104.52 0.000408868
	----------------- Step 185000 ----- CPU = 1357.0969 (sec) ----------------
	-TotEng = -3288.7192 KinEng = 638.4306 Temp = 295.8291
	-PotEng = -3927.1498 E_bond = 2.2300 E_angle = 0.7476
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8090
	-E_coul = 27127.5699 E_long = -31775.5062 Press = -177.2939
	-Volume = 10938.9780
	+ 2 0.956997 5.20189e-06
	+ 2 104.52 0.000449568
	+---------------- Step 185000 ----- CPU = 1750.3635 (sec) ----------------
	+TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414
	+PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149
	+E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362
	+Volume = 11043.3960
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.956944 4.74207e-06
	- 2 104.52 0.00040891
	----------------- Step 190000 ----- CPU = 1394.4106 (sec) ----------------
	-TotEng = -3334.3372 KinEng = 628.4565 Temp = 291.2074
	-PotEng = -3962.7936 E_bond = 0.5621 E_angle = 1.1255
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836
	-E_coul = 27065.1819 E_long = -31779.3467 Press = 521.4309
	-Volume = 10689.1740
	+ 2 0.957022 6.24639e-06
	+ 2 104.52 0.000420586
	+---------------- Step 190000 ----- CPU = 1799.5411 (sec) ----------------
	+TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334
	+PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867
	+E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971
	+Volume = 11117.6373
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957026 4.3433e-06
	- 2 104.52 0.000470543
	----------------- Step 195000 ----- CPU = 1431.1853 (sec) ----------------
	-TotEng = -3307.4365 KinEng = 625.0810 Temp = 289.6433
	-PotEng = -3932.5176 E_bond = 2.0283 E_angle = 1.3287
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0601
	-E_coul = 27145.2022 E_long = -31779.1368 Press = -275.8122
	-Volume = 10817.0336
	+ 2 0.957018 5.36032e-06
	+ 2 104.52 0.000518591
	+---------------- Step 195000 ----- CPU = 1848.3289 (sec) ----------------
	+TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264
	+PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556
	+E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176
	+Volume = 10886.3999
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957036 1.15123e-05
	- 2 104.52 0.00102103
	----------------- Step 200000 ----- CPU = 1467.5054 (sec) ----------------
	-TotEng = -3321.1517 KinEng = 648.6323 Temp = 300.5562
	-PotEng = -3969.7840 E_bond = 1.7381 E_angle = 0.9823
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.9580
	-E_coul = 27128.8519 E_long = -31778.3142 Press = -1591.5285
	-Volume = 11089.7410
	+ 2 0.957014 6.28349e-06
	+ 2 104.52 0.000535107
	+---------------- Step 200000 ----- CPU = 1897.4928 (sec) ----------------
	+TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505
	+PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137
	+E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500
	+Volume = 10987.3856
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.957026 5.24956e-06
	- 2 104.52 0.000488277
	----------------- Step 205000 ----- CPU = 1503.7338 (sec) ----------------
	-TotEng = -3310.1411 KinEng = 629.0218 Temp = 291.4693
	-PotEng = -3939.1629 E_bond = 1.4015 E_angle = 3.2011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.0817
	-E_coul = 27172.3879 E_long = -31778.2351 Press = -1393.6375
	-Volume = 10799.1217
	+ 2 0.957007 4.79586e-06
	+ 2 104.52 0.000485412
	+---------------- Step 205000 ----- CPU = 1945.9558 (sec) ----------------
	+TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143
	+PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687
	+E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070
	+Volume = 11320.2093
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.957023 5.74103e-06
	- 2 104.52 0.000374062
	----------------- Step 210000 ----- CPU = 1541.2445 (sec) ----------------
	-TotEng = -3337.3915 KinEng = 639.0020 Temp = 296.0938
	-PotEng = -3976.3935 E_bond = 0.1498 E_angle = 1.1464
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7369
	-E_coul = 27093.6148 E_long = -31777.0414 Press = -855.0149
	-Volume = 11087.1092
	+ 2 0.95693 5.60052e-06
	+ 2 104.52 0.00041251
	+---------------- Step 210000 ----- CPU = 1993.9577 (sec) ----------------
	+TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432
	+PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023
	+E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910
	+Volume = 10967.5934
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956989 4.35962e-06
	- 2 104.52 0.000419074
	----------------- Step 215000 ----- CPU = 1578.3464 (sec) ----------------
	-TotEng = -3271.8181 KinEng = 621.8746 Temp = 288.1575
	-PotEng = -3893.6927 E_bond = 1.8219 E_angle = 1.0459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5475
	-E_coul = 27120.8396 E_long = -31772.9477 Press = 633.7697
	-Volume = 10997.1271
	+ 2 0.956989 1.26509e-05
	+ 2 104.52 0.000898602
	+---------------- Step 215000 ----- CPU = 2042.2405 (sec) ----------------
	+TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857
	+PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423
	+E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995
	+Volume = 11238.7921
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956985 6.55496e-06
	- 2 104.52 0.000602394
	----------------- Step 220000 ----- CPU = 1615.7295 (sec) ----------------
	-TotEng = -3340.0247 KinEng = 664.0196 Temp = 307.6862
	-PotEng = -4004.0444 E_bond = 0.9961 E_angle = 0.4836
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3874
	-E_coul = 27062.2362 E_long = -31780.1477 Press = -546.4299
	-Volume = 10819.3694
	+ 2 0.956891 7.35901e-06
	+ 2 104.52 0.000614334
	+---------------- Step 220000 ----- CPU = 2091.0619 (sec) ----------------
	+TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112
	+PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101
	+E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629
	+Volume = 10969.5615
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.956982 4.76091e-06
	- 2 104.52 0.000462941
	----------------- Step 225000 ----- CPU = 1653.2759 (sec) ----------------
	-TotEng = -3280.6890 KinEng = 668.6159 Temp = 309.8160
	-PotEng = -3949.3049 E_bond = 3.2057 E_angle = 1.1326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3254
	-E_coul = 27066.1707 E_long = -31778.1394 Press = -49.0832
	-Volume = 11144.5856
	+ 2 0.957012 9.19435e-06
	+ 2 104.52 0.000581163
	+---------------- Step 225000 ----- CPU = 2139.2917 (sec) ----------------
	+TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023
	+PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102
	+E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573
	+Volume = 11127.3204
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957031 5.83674e-06
	- 2 104.52 0.000585099
	----------------- Step 230000 ----- CPU = 1689.9905 (sec) ----------------
	-TotEng = -3238.3073 KinEng = 668.6727 Temp = 309.8423
	-PotEng = -3906.9800 E_bond = 1.6233 E_angle = 1.4106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0904
	-E_coul = 27172.7174 E_long = -31779.8217 Press = -366.3162
	-Volume = 10801.5570
	+ 2 0.95704 7.77158e-06
	+ 2 104.52 0.000630951
	+---------------- Step 230000 ----- CPU = 2187.4040 (sec) ----------------
	+TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429
	+PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931
	+E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036
	+Volume = 10903.8076
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.957026 6.57737e-06
	- 2 104.52 0.000496499
	----------------- Step 235000 ----- CPU = 1727.2597 (sec) ----------------
	-TotEng = -3311.9773 KinEng = 655.0531 Temp = 303.5314
	-PotEng = -3967.0305 E_bond = 2.0927 E_angle = 2.1295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7643
	-E_coul = 27091.6559 E_long = -31777.6729 Press = -589.7935
	-Volume = 10865.9825
	+ 2 0.957018 6.24246e-06
	+ 2 104.52 0.000403646
	+---------------- Step 235000 ----- CPU = 2235.1600 (sec) ----------------
	+TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169
	+PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400
	+E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553
	+Volume = 10968.4652
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956956 4.89641e-06
	- 2 104.52 0.000433122
	----------------- Step 240000 ----- CPU = 1763.9242 (sec) ----------------
	-TotEng = -3293.9074 KinEng = 641.6488 Temp = 297.3203
	-PotEng = -3935.5562 E_bond = 3.2366 E_angle = 0.9976
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9231
	-E_coul = 27098.6321 E_long = -31778.3456 Press = 553.6415
	-Volume = 10645.2196
	+ 2 0.957024 4.56796e-06
	+ 2 104.52 0.000493475
	+---------------- Step 240000 ----- CPU = 2283.2573 (sec) ----------------
	+TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142
	+PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550
	+E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149
	+Volume = 11028.5031
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.957033 5.8253e-06
	- 2 104.52 0.000517397
	----------------- Step 245000 ----- CPU = 1800.7422 (sec) ----------------
	-TotEng = -3307.9852 KinEng = 650.1304 Temp = 301.2504
	-PotEng = -3958.1156 E_bond = 0.5834 E_angle = 1.0234
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3711
	-E_coul = 27065.8731 E_long = -31780.9667 Press = 341.0393
	-Volume = 10986.4850
	+ 2 0.95698 8.8357e-06
	+ 2 104.52 0.000620858
	+---------------- Step 245000 ----- CPU = 2331.0537 (sec) ----------------
	+TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388
	+PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770
	+E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091
	+Volume = 11078.1248
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956999 8.49099e-06
	- 2 104.52 0.000552124
	----------------- Step 250000 ----- CPU = 1836.8628 (sec) ----------------
	-TotEng = -3304.5449 KinEng = 618.3970 Temp = 286.5461
	-PotEng = -3922.9418 E_bond = 0.4544 E_angle = 5.8502
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5402
	-E_coul = 27123.9901 E_long = -31779.7768 Press = -171.0192
	-Volume = 10954.9875
	+ 2 0.956981 7.45741e-06
	+ 2 104.52 0.000469078
	+---------------- Step 250000 ----- CPU = 2378.9346 (sec) ----------------
	+TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745
	+PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833
	+E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284
	+Volume = 10927.5805
	SHAKE stats (type/ave/delta) on step 255000
	- 2 0.957002 6.75602e-06
	- 2 104.52 0.000585213
	----------------- Step 255000 ----- CPU = 1870.8436 (sec) ----------------
	-TotEng = -3296.2666 KinEng = 659.9322 Temp = 305.7922
	-PotEng = -3956.1988 E_bond = 2.4342 E_angle = 1.6420
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7474
	-E_coul = 27029.8631 E_long = -31776.8854 Press = 1437.8163
	-Volume = 10795.7235
	+ 2 0.956934 9.361e-06
	+ 2 104.52 0.00071429
	+---------------- Step 255000 ----- CPU = 2425.6750 (sec) ----------------
	+TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275
	+PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365
	+E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508
	+Volume = 11073.3493
	SHAKE stats (type/ave/delta) on step 260000
	- 2 0.956965 8.41523e-06
	- 2 104.52 0.000904623
	----------------- Step 260000 ----- CPU = 1906.2015 (sec) ----------------
	-TotEng = -3258.1276 KinEng = 661.1777 Temp = 306.3693
	-PotEng = -3919.3053 E_bond = 3.2122 E_angle = 2.1096
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4454
	-E_coul = 27156.9574 E_long = -31778.0299 Press = -547.8153
	-Volume = 11037.5898
	+ 2 0.956943 1.86214e-05
	+ 2 104.52 0.00190242
	+---------------- Step 260000 ----- CPU = 2471.2375 (sec) ----------------
	+TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283
	+PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586
	+E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986
	+Volume = 11036.8358
	SHAKE stats (type/ave/delta) on step 265000
	- 2 0.956952 7.52148e-06
	- 2 104.52 0.000748684
	----------------- Step 265000 ----- CPU = 1942.2626 (sec) ----------------
	-TotEng = -3299.9465 KinEng = 628.3289 Temp = 291.1482
	-PotEng = -3928.2754 E_bond = 1.2522 E_angle = 2.8946
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4468
	-E_coul = 27121.6967 E_long = -31777.5657 Press = -571.6517
	-Volume = 11141.1153
	+ 2 0.957024 6.72792e-06
	+ 2 104.52 0.000577036
	+---------------- Step 265000 ----- CPU = 2517.3592 (sec) ----------------
	+TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267
	+PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141
	+E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370
	+Volume = 11085.2690
	SHAKE stats (type/ave/delta) on step 270000
	- 2 0.957048 1.00755e-05
	- 2 104.52 0.000526959
	----------------- Step 270000 ----- CPU = 1978.2107 (sec) ----------------
	-TotEng = -3262.6359 KinEng = 636.8195 Temp = 295.0825
	-PotEng = -3899.4554 E_bond = 1.0862 E_angle = 1.1997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2331
	-E_coul = 27158.1070 E_long = -31779.0814 Press = -562.5216
	-Volume = 11327.5511
	+ 2 0.957009 4.77745e-06
	+ 2 104.52 0.000462287
	+---------------- Step 270000 ----- CPU = 2563.4102 (sec) ----------------
	+TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391
	+PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589
	+E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552
	+Volume = 11027.6826
	SHAKE stats (type/ave/delta) on step 275000
	- 2 0.95696 1.16805e-05
	- 2 104.52 0.000739475
	----------------- Step 275000 ----- CPU = 2012.8137 (sec) ----------------
	-TotEng = -3291.3873 KinEng = 662.3902 Temp = 306.9312
	-PotEng = -3953.7775 E_bond = 0.9961 E_angle = 1.2066
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3859
	-E_coul = 27078.5893 E_long = -31779.9555 Press = 352.3732
	-Volume = 10792.2816
	+ 2 0.956961 4.62823e-06
	+ 2 104.52 0.000472888
	+---------------- Step 275000 ----- CPU = 2609.0575 (sec) ----------------
	+TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422
	+PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219
	+E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383
	+Volume = 11039.7976
	SHAKE stats (type/ave/delta) on step 280000
	- 2 0.956961 5.6486e-06
	- 2 104.52 0.000540972
	----------------- Step 280000 ----- CPU = 2049.5148 (sec) ----------------
	-TotEng = -3275.5885 KinEng = 623.1436 Temp = 288.7456
	-PotEng = -3898.7321 E_bond = 1.1250 E_angle = 1.6432
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4417
	-E_coul = 27132.9711 E_long = -31775.9131 Press = 306.8240
	-Volume = 11214.9646
	+ 2 0.957042 8.62034e-06
	+ 2 104.52 0.000751147
	+---------------- Step 280000 ----- CPU = 2657.5184 (sec) ----------------
	+TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098
	+PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769
	+E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800
	+Volume = 11192.2348
	SHAKE stats (type/ave/delta) on step 285000
	- 2 0.95699 6.05575e-06
	- 2 104.52 0.000492045
	----------------- Step 285000 ----- CPU = 2086.1585 (sec) ----------------
	-TotEng = -3274.7715 KinEng = 659.0788 Temp = 305.3968
	-PotEng = -3933.8503 E_bond = 0.9503 E_angle = 3.7535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6677
	-E_coul = 27083.6608 E_long = -31777.8826 Press = 547.4028
	-Volume = 10989.8568
	+ 2 0.956979 8.35483e-06
	+ 2 104.52 0.000501818
	+---------------- Step 285000 ----- CPU = 2705.8596 (sec) ----------------
	+TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044
	+PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234
	+E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359
	+Volume = 10887.8174
	SHAKE stats (type/ave/delta) on step 290000
	- 2 0.957009 5.28424e-06
	- 2 104.52 0.000522765
	----------------- Step 290000 ----- CPU = 2122.9860 (sec) ----------------
	-TotEng = -3345.8999 KinEng = 619.1279 Temp = 286.8848
	-PotEng = -3965.0279 E_bond = 2.1091 E_angle = 1.5646
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6582
	-E_coul = 26990.5124 E_long = -31778.8721 Press = 1128.9499
	-Volume = 11063.2054
	+ 2 0.956978 5.9524e-06
	+ 2 104.52 0.000495056
	+---------------- Step 290000 ----- CPU = 2754.2603 (sec) ----------------
	+TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885
	+PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449
	+E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167
	+Volume = 11093.0372
	SHAKE stats (type/ave/delta) on step 295000
	- 2 0.95702 5.93563e-06
	- 2 104.52 0.000427088
	----------------- Step 295000 ----- CPU = 2160.1659 (sec) ----------------
	-TotEng = -3316.5656 KinEng = 675.4518 Temp = 312.9835
	-PotEng = -3992.0174 E_bond = 1.1882 E_angle = 0.6654
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8110
	-E_coul = 27046.1235 E_long = -31777.8054 Press = -257.8939
	-Volume = 10868.5763
	+ 2 0.95703 7.44122e-06
	+ 2 104.52 0.000436681
	+---------------- Step 295000 ----- CPU = 2802.5912 (sec) ----------------
	+TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825
	+PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326
	+E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314
	+Volume = 11227.0467
	SHAKE stats (type/ave/delta) on step 300000
	- 2 0.956944 6.72328e-06
	- 2 104.52 0.00058033
	----------------- Step 300000 ----- CPU = 2197.3673 (sec) ----------------
	-TotEng = -3234.4627 KinEng = 659.9372 Temp = 305.7946
	-PotEng = -3894.3999 E_bond = 0.5651 E_angle = 1.0218
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9871
	-E_coul = 27159.4622 E_long = -31776.4361 Press = 529.7735
	-Volume = 10908.6223
	+ 2 0.956928 1.09209e-05
	+ 2 104.52 0.000801304
	+---------------- Step 300000 ----- CPU = 2851.2558 (sec) ----------------
	+TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516
	+PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605
	+E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873
	+Volume = 10735.6887
	SHAKE stats (type/ave/delta) on step 305000
	- 2 0.956954 5.44665e-06
	- 2 104.52 0.00043537
	----------------- Step 305000 ----- CPU = 2234.2058 (sec) ----------------
	-TotEng = -3280.6655 KinEng = 640.7478 Temp = 296.9028
	-PotEng = -3921.4133 E_bond = 0.5375 E_angle = 0.8236
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5556
	-E_coul = 27089.7083 E_long = -31775.0383 Press = 541.4540
	-Volume = 11043.8619
	+ 2 0.95697 9.19645e-06
	+ 2 104.52 0.000729526
	+---------------- Step 305000 ----- CPU = 2899.8857 (sec) ----------------
	+TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285
	+PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085
	+E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156
	+Volume = 10923.0223
	SHAKE stats (type/ave/delta) on step 310000
	- 2 0.957082 1.34461e-05
	- 2 104.52 0.000998449
	----------------- Step 310000 ----- CPU = 2270.6728 (sec) ----------------
	-TotEng = -3284.3869 KinEng = 666.1087 Temp = 308.6542
	-PotEng = -3950.4956 E_bond = 0.8207 E_angle = 0.6162
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4676
	-E_coul = 27038.2773 E_long = -31775.6773 Press = 1541.3210
	-Volume = 10693.8169
	+ 2 0.957 8.11489e-06
	+ 2 104.52 0.000882888
	+---------------- Step 310000 ----- CPU = 2947.8450 (sec) ----------------
	+TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162
	+PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580
	+E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417
	+Volume = 10895.4264
	SHAKE stats (type/ave/delta) on step 315000
	- 2 0.956987 1.15352e-05
	- 2 104.52 0.000967514
	----------------- Step 315000 ----- CPU = 2308.4235 (sec) ----------------
	-TotEng = -3234.8408 KinEng = 663.9252 Temp = 307.6425
	-PotEng = -3898.7659 E_bond = 0.9507 E_angle = 1.9122
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7521
	-E_coul = 27177.4910 E_long = -31778.8720 Press = -357.1820
	-Volume = 10888.9076
	+ 2 0.957031 8.61433e-06
	+ 2 104.52 0.000613011
	+---------------- Step 315000 ----- CPU = 2994.7391 (sec) ----------------
	+TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879
	+PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381
	+E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208
	+Volume = 11029.3418
	SHAKE stats (type/ave/delta) on step 320000
	- 2 0.956986 9.46509e-06
	- 2 104.52 0.000916921
	----------------- Step 320000 ----- CPU = 2345.7320 (sec) ----------------
	-TotEng = -3333.7848 KinEng = 653.0261 Temp = 302.5922
	-PotEng = -3986.8109 E_bond = 0.8406 E_angle = 2.8732
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6989
	-E_coul = 27002.7377 E_long = -31778.9613 Press = 567.1521
	-Volume = 10933.2968
	+ 2 0.956965 6.61774e-06
	+ 2 104.52 0.000389234
	+---------------- Step 320000 ----- CPU = 3042.2193 (sec) ----------------
	+TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620
	+PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311
	+E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268
	+Volume = 10932.8224
	SHAKE stats (type/ave/delta) on step 325000
	- 2 0.957006 8.32475e-06
	- 2 104.52 0.000671457
	----------------- Step 325000 ----- CPU = 2383.7035 (sec) ----------------
	-TotEng = -3225.5204 KinEng = 637.5561 Temp = 295.4239
	-PotEng = -3863.0765 E_bond = 0.8133 E_angle = 4.2233
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1959
	-E_coul = 27203.0077 E_long = -31777.3166 Press = -277.9378
	-Volume = 11077.9679
	+ 2 0.957008 7.97058e-06
	+ 2 104.52 0.000634735
	+---------------- Step 325000 ----- CPU = 3090.2937 (sec) ----------------
	+TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733
	+PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853
	+E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050
	+Volume = 11072.0321
	SHAKE stats (type/ave/delta) on step 330000
	- 2 0.956942 7.77322e-06
	- 2 104.52 0.000851897
	----------------- Step 330000 ----- CPU = 2420.7996 (sec) ----------------
	-TotEng = -3305.9149 KinEng = 628.2390 Temp = 291.1066
	-PotEng = -3934.1540 E_bond = 1.1756 E_angle = 1.7566
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3363
	-E_coul = 27130.5552 E_long = -31774.9777 Press = -434.1245
	-Volume = 11000.0648
	+ 2 0.957034 8.52382e-06
	+ 2 104.52 0.000656581
	+---------------- Step 330000 ----- CPU = 3138.2804 (sec) ----------------
	+TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295
	+PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484
	+E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077
	+Volume = 10948.2151
	SHAKE stats (type/ave/delta) on step 335000
	- 2 0.957096 1.24949e-05
	- 2 104.52 0.000905612
	----------------- Step 335000 ----- CPU = 2457.7263 (sec) ----------------
	-TotEng = -3324.4310 KinEng = 633.6189 Temp = 293.5995
	-PotEng = -3958.0500 E_bond = 2.6224 E_angle = 2.7144
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1376
	-E_coul = 27057.4907 E_long = -31777.0151 Press = -99.4009
	-Volume = 10993.4670
	+ 2 0.957064 4.98434e-06
	+ 2 104.52 0.000387362
	+---------------- Step 335000 ----- CPU = 3186.9235 (sec) ----------------
	+TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588
	+PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197
	+E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231
	+Volume = 11073.2272
	SHAKE stats (type/ave/delta) on step 340000
	- 2 0.956935 6.58406e-06
	- 2 104.52 0.000620197
	----------------- Step 340000 ----- CPU = 2494.5378 (sec) ----------------
	-TotEng = -3270.2319 KinEng = 672.6366 Temp = 311.6791
	-PotEng = -3942.8685 E_bond = 3.2775 E_angle = 0.3223
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7678
	-E_coul = 27076.6689 E_long = -31776.9049 Press = 485.4100
	-Volume = 10736.5310
	+ 2 0.956994 5.41777e-06
	+ 2 104.52 0.000497943
	+---------------- Step 340000 ----- CPU = 3234.4648 (sec) ----------------
	+TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735
	+PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125
	+E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470
	+Volume = 11016.7251
	SHAKE stats (type/ave/delta) on step 345000
	- 2 0.957021 8.80746e-06
	- 2 104.52 0.00104002
	----------------- Step 345000 ----- CPU = 2532.3303 (sec) ----------------
	-TotEng = -3304.7277 KinEng = 632.8570 Temp = 293.2464
	-PotEng = -3937.5847 E_bond = 0.8845 E_angle = 2.2131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4694
	-E_coul = 27108.3418 E_long = -31776.4934 Press = -498.4768
	-Volume = 11087.6670
	+ 2 0.957008 9.11994e-06
	+ 2 104.52 0.000624699
	+---------------- Step 345000 ----- CPU = 3282.8009 (sec) ----------------
	+TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218
	+PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840
	+E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792
	+Volume = 10711.7871
	SHAKE stats (type/ave/delta) on step 350000
	- 2 0.956975 1.49341e-05
	- 2 104.52 0.00155132
	----------------- Step 350000 ----- CPU = 2570.0266 (sec) ----------------
	-TotEng = -3252.9598 KinEng = 651.2898 Temp = 301.7876
	-PotEng = -3904.2496 E_bond = 0.2830 E_angle = 2.2411
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6415
	-E_coul = 27150.1203 E_long = -31778.5355 Press = -301.3296
	-Volume = 11031.9060
	+ 2 0.957005 7.34847e-06
	+ 2 104.52 0.000751973
	+---------------- Step 350000 ----- CPU = 3331.3320 (sec) ----------------
	+TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082
	+PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802
	+E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475
	+Volume = 11054.8495
	SHAKE stats (type/ave/delta) on step 355000
	- 2 0.957043 6.97551e-06
	- 2 104.52 0.000551739
	----------------- Step 355000 ----- CPU = 2607.7827 (sec) ----------------
	-TotEng = -3323.8817 KinEng = 656.7101 Temp = 304.2992
	-PotEng = -3980.5917 E_bond = 0.6401 E_angle = 1.3639
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0001
	-E_coul = 27012.0514 E_long = -31771.6472 Press = 347.9441
	-Volume = 11103.0861
	+ 2 0.957 6.92278e-06
	+ 2 104.52 0.000616718
	+---------------- Step 355000 ----- CPU = 3378.1056 (sec) ----------------
	+TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440
	+PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794
	+E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478
	+Volume = 10912.8212
	SHAKE stats (type/ave/delta) on step 360000
	- 2 0.956999 5.73653e-06
	- 2 104.52 0.000472637
	----------------- Step 360000 ----- CPU = 2646.1613 (sec) ----------------
	-TotEng = -3298.7539 KinEng = 623.0917 Temp = 288.7215
	-PotEng = -3921.8456 E_bond = 1.8480 E_angle = 1.1701
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1138
	-E_coul = 27138.0532 E_long = -31775.0308 Press = -472.5739
	-Volume = 11056.9060
	+ 2 0.957039 6.96565e-06
	+ 2 104.52 0.000591875
	+---------------- Step 360000 ----- CPU = 3424.7508 (sec) ----------------
	+TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443
	+PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659
	+E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393
	+Volume = 10909.4803
	SHAKE stats (type/ave/delta) on step 365000
	- 2 0.956965 6.8884e-06
	- 2 104.52 0.000406525
	----------------- Step 365000 ----- CPU = 2684.1217 (sec) ----------------
	-TotEng = -3299.5458 KinEng = 676.4581 Temp = 313.4498
	-PotEng = -3976.0039 E_bond = 0.7169 E_angle = 1.7561
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5019
	-E_coul = 27126.8336 E_long = -31775.8125 Press = -1604.2683
	-Volume = 11010.7589
	+ 2 0.957009 4.56603e-06
	+ 2 104.52 0.000433312
	+---------------- Step 365000 ----- CPU = 3471.5987 (sec) ----------------
	+TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163
	+PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727
	+E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948
	+Volume = 11132.4568
	SHAKE stats (type/ave/delta) on step 370000
	- 2 0.957039 9.77418e-06
	- 2 104.52 0.000927748
	----------------- Step 370000 ----- CPU = 2721.5286 (sec) ----------------
	-TotEng = -3290.6238 KinEng = 650.9492 Temp = 301.6298
	-PotEng = -3941.5730 E_bond = 2.2448 E_angle = 0.5916
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7837
	-E_coul = 27100.0235 E_long = -31776.2165 Press = -257.6965
	-Volume = 11148.4585
	+ 2 0.956932 6.08915e-06
	+ 2 104.52 0.000433611
	+---------------- Step 370000 ----- CPU = 3518.8150 (sec) ----------------
	+TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105
	+PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375
	+E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839
	+Volume = 10883.9428
	SHAKE stats (type/ave/delta) on step 375000
	- 2 0.957032 1.18656e-05
	- 2 104.52 0.00147394
	----------------- Step 375000 ----- CPU = 2758.6414 (sec) ----------------
	-TotEng = -3287.3976 KinEng = 642.4792 Temp = 297.7050
	-PotEng = -3929.8768 E_bond = 0.6808 E_angle = 0.7799
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7859
	-E_coul = 27100.7824 E_long = -31779.9058 Press = 1008.9703
	-Volume = 10605.6906
	+ 2 0.957039 7.89585e-06
	+ 2 104.52 0.000652752
	+---------------- Step 375000 ----- CPU = 3566.6993 (sec) ----------------
	+TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773
	+PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396
	+E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868
	+Volume = 10966.1699
	SHAKE stats (type/ave/delta) on step 380000
	- 2 0.957014 6.4878e-06
	- 2 104.52 0.000412084
	----------------- Step 380000 ----- CPU = 2794.6307 (sec) ----------------
	-TotEng = -3267.2309 KinEng = 639.3373 Temp = 296.2492
	-PotEng = -3906.5682 E_bond = 0.8655 E_angle = 1.1247
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.2436
	-E_coul = 27207.1060 E_long = -31774.9080 Press = -1297.7557
	-Volume = 11135.0281
	+ 2 0.95696 6.12165e-06
	+ 2 104.52 0.000394455
	+---------------- Step 380000 ----- CPU = 3612.6426 (sec) ----------------
	+TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615
	+PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742
	+E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821
	+Volume = 10838.4121
	SHAKE stats (type/ave/delta) on step 385000
	- 2 0.957004 7.8918e-06
	- 2 104.52 0.000448306
	----------------- Step 385000 ----- CPU = 2829.8695 (sec) ----------------
	-TotEng = -3342.4279 KinEng = 639.3234 Temp = 296.2427
	-PotEng = -3981.7513 E_bond = 0.9079 E_angle = 0.5454
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0072
	-E_coul = 27042.8863 E_long = -31777.0982 Press = 158.5110
	-Volume = 10880.3724
	+ 2 0.957001 7.0625e-06
	+ 2 104.52 0.000861248
	+---------------- Step 385000 ----- CPU = 3657.8365 (sec) ----------------
	+TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672
	+PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629
	+E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840
	+Volume = 11386.3478
	SHAKE stats (type/ave/delta) on step 390000
	- 2 0.957002 5.60313e-06
	- 2 104.52 0.00045441
	----------------- Step 390000 ----- CPU = 2864.2934 (sec) ----------------
	-TotEng = -3297.2538 KinEng = 658.1826 Temp = 304.9815
	-PotEng = -3955.4363 E_bond = 1.7862 E_angle = 0.6204
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0891
	-E_coul = 27053.4117 E_long = -31780.3437 Press = 478.0824
	-Volume = 10897.7722
	+ 2 0.957002 1.0713e-05
	+ 2 104.52 0.000683249
	+---------------- Step 390000 ----- CPU = 3704.0165 (sec) ----------------
	+TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660
	+PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409
	+E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337
	+Volume = 10851.7573
	SHAKE stats (type/ave/delta) on step 395000
	- 2 0.956964 5.38602e-06
	- 2 104.52 0.000389974
	----------------- Step 395000 ----- CPU = 2899.6666 (sec) ----------------
	-TotEng = -3299.4213 KinEng = 636.5573 Temp = 294.9610
	-PotEng = -3935.9786 E_bond = 1.0849 E_angle = 2.0630
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0349
	-E_coul = 27057.9583 E_long = -31777.1197 Press = 953.3048
	-Volume = 11083.2772
	+ 2 0.956974 8.09384e-06
	+ 2 104.52 0.00056612
	+---------------- Step 395000 ----- CPU = 3749.8850 (sec) ----------------
	+TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273
	+PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487
	+E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166
	+Volume = 11006.0441
	SHAKE stats (type/ave/delta) on step 400000
	- 2 0.956968 1.3756e-05
	- 2 104.52 0.00105644
	----------------- Step 400000 ----- CPU = 2934.2315 (sec) ----------------
	-TotEng = -3328.1222 KinEng = 642.5729 Temp = 297.7485
	-PotEng = -3970.6951 E_bond = 1.1306 E_angle = 2.4257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3961
	-E_coul = 27054.0420 E_long = -31778.6895 Press = -141.1436
	-Volume = 11029.0790
	+ 2 0.956955 1.24119e-05
	+ 2 104.52 0.00105207
	+---------------- Step 400000 ----- CPU = 3794.9590 (sec) ----------------
	+TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743
	+PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450
	+E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886
	+Volume = 10914.7556
	SHAKE stats (type/ave/delta) on step 405000
	- 2 0.957036 4.41944e-06
	- 2 104.52 0.000411915
	----------------- Step 405000 ----- CPU = 2971.3719 (sec) ----------------
	-TotEng = -3309.5069 KinEng = 655.4583 Temp = 303.7192
	-PotEng = -3964.9652 E_bond = 1.9126 E_angle = 1.6508
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2424
	-E_coul = 27028.0955 E_long = -31776.8665 Press = 654.7238
	-Volume = 10870.9835
	+ 2 0.957002 8.08105e-06
	+ 2 104.52 0.000768119
	+---------------- Step 405000 ----- CPU = 3842.8194 (sec) ----------------
	+TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715
	+PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164
	+E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450
	+Volume = 11224.4591
	SHAKE stats (type/ave/delta) on step 410000
	- 2 0.95702 5.05465e-06
	- 2 104.52 0.000384355
	----------------- Step 410000 ----- CPU = 3009.0093 (sec) ----------------
	-TotEng = -3330.4710 KinEng = 609.6754 Temp = 282.5048
	-PotEng = -3940.1464 E_bond = 1.4519 E_angle = 0.9523
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7299
	-E_coul = 27119.0999 E_long = -31778.3804 Press = -307.4749
	-Volume = 10750.5161
	+ 2 0.957008 2.37257e-05
	+ 2 104.52 0.00199547
	+---------------- Step 410000 ----- CPU = 3890.8184 (sec) ----------------
	+TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259
	+PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299
	+E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516
	+Volume = 11199.8948
	SHAKE stats (type/ave/delta) on step 415000
	- 2 0.95696 7.8491e-06
	- 2 104.52 0.000592476
	----------------- Step 415000 ----- CPU = 3046.8320 (sec) ----------------
	-TotEng = -3259.5621 KinEng = 640.9262 Temp = 296.9854
	-PotEng = -3900.4883 E_bond = 1.4981 E_angle = 2.9739
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4854
	-E_coul = 27140.5188 E_long = -31773.9645 Press = -139.9210
	-Volume = 10977.8754
	+ 2 0.957036 5.54224e-06
	+ 2 104.52 0.000653227
	+---------------- Step 415000 ----- CPU = 3938.1779 (sec) ----------------
	+TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936
	+PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357
	+E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889
	+Volume = 10921.0991
	SHAKE stats (type/ave/delta) on step 420000
	- 2 0.957006 8.93189e-06
	- 2 104.52 0.00102219
	----------------- Step 420000 ----- CPU = 3084.3130 (sec) ----------------
	-TotEng = -3354.7080 KinEng = 629.2145 Temp = 291.5586
	-PotEng = -3983.9225 E_bond = 2.9988 E_angle = 1.3220
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0248
	-E_coul = 27095.7894 E_long = -31776.0575 Press = -821.8874
	-Volume = 10827.2374
	+ 2 0.957047 8.2591e-06
	+ 2 104.52 0.000611352
	+---------------- Step 420000 ----- CPU = 3985.6679 (sec) ----------------
	+TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405
	+PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904
	+E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484
	+Volume = 11052.8836
	SHAKE stats (type/ave/delta) on step 425000
	- 2 0.956964 1.07748e-05
	- 2 104.52 0.000771481
	----------------- Step 425000 ----- CPU = 3121.2964 (sec) ----------------
	-TotEng = -3305.1659 KinEng = 639.8734 Temp = 296.4976
	-PotEng = -3945.0394 E_bond = 0.8888 E_angle = 0.6315
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2337
	-E_coul = 27050.6042 E_long = -31779.3974 Press = 475.6336
	-Volume = 11265.9311
	+ 2 0.956983 5.91051e-06
	+ 2 104.52 0.000438515
	+---------------- Step 425000 ----- CPU = 4033.3512 (sec) ----------------
	+TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643
	+PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523
	+E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454
	+Volume = 11021.6694
	SHAKE stats (type/ave/delta) on step 430000
	- 2 0.957008 6.99081e-06
	- 2 104.52 0.00049968
	----------------- Step 430000 ----- CPU = 3158.5159 (sec) ----------------
	-TotEng = -3307.5318 KinEng = 670.5150 Temp = 310.6960
	-PotEng = -3978.0468 E_bond = 0.3888 E_angle = 1.4966
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2639
	-E_coul = 27046.9136 E_long = -31779.1097 Press = -309.4728
	-Volume = 11131.1802
	+ 2 0.957017 6.27754e-06
	+ 2 104.52 0.000846217
	+---------------- Step 430000 ----- CPU = 4081.6674 (sec) ----------------
	+TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105
	+PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793
	+E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796
	+Volume = 11045.6413
	SHAKE stats (type/ave/delta) on step 435000
	- 2 0.957028 4.67068e-06
	- 2 104.52 0.000489348
	----------------- Step 435000 ----- CPU = 3196.5917 (sec) ----------------
	-TotEng = -3296.4406 KinEng = 650.8458 Temp = 301.5819
	-PotEng = -3947.2864 E_bond = 0.7807 E_angle = 0.8427
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3138
	-E_coul = 27146.4731 E_long = -31777.6967 Press = -1304.9263
	-Volume = 10957.6204
	+ 2 0.956958 6.67084e-06
	+ 2 104.52 0.000420311
	+---------------- Step 435000 ----- CPU = 4131.3089 (sec) ----------------
	+TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569
	+PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665
	+E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888
	+Volume = 11064.3028
	SHAKE stats (type/ave/delta) on step 440000
	- 2 0.957039 5.45828e-06
	- 2 104.52 0.000409151
	----------------- Step 440000 ----- CPU = 3234.5898 (sec) ----------------
	-TotEng = -3269.5811 KinEng = 677.6870 Temp = 314.0193
	-PotEng = -3947.2681 E_bond = 1.2682 E_angle = 1.6130
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1019
	-E_coul = 27045.5418 E_long = -31775.7931 Press = 1214.3677
	-Volume = 10783.7296
	+ 2 0.956941 6.82295e-06
	+ 2 104.52 0.0006663
	+---------------- Step 440000 ----- CPU = 4180.1152 (sec) ----------------
	+TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184
	+PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648
	+E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186
	+Volume = 10899.0980
	SHAKE stats (type/ave/delta) on step 445000
	- 2 0.956916 9.64165e-06
	- 2 104.52 0.000734914
	----------------- Step 445000 ----- CPU = 3272.3604 (sec) ----------------
	-TotEng = -3359.3322 KinEng = 655.8237 Temp = 303.8885
	-PotEng = -4015.1559 E_bond = 1.0058 E_angle = 2.0350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3614
	-E_coul = 26963.0463 E_long = -31776.6043 Press = 997.1587
	-Volume = 10803.1905
	+ 2 0.957072 1.34671e-05
	+ 2 104.52 0.00114004
	+---------------- Step 445000 ----- CPU = 4228.3470 (sec) ----------------
	+TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656
	+PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784
	+E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558
	+Volume = 10903.3423
	SHAKE stats (type/ave/delta) on step 450000
	- 2 0.95702 7.86705e-06
	- 2 104.52 0.000663044
	----------------- Step 450000 ----- CPU = 3310.0267 (sec) ----------------
	-TotEng = -3316.1270 KinEng = 657.5821 Temp = 304.7033
	-PotEng = -3973.7091 E_bond = 0.5523 E_angle = 1.7144
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4971
	-E_coul = 27059.3470 E_long = -31776.8198 Press = -167.6652
	-Volume = 11033.8865
	+ 2 0.957022 5.283e-06
	+ 2 104.52 0.000468379
	+---------------- Step 450000 ----- CPU = 4276.0274 (sec) ----------------
	+TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953
	+PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312
	+E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691
	+Volume = 10911.9193
	SHAKE stats (type/ave/delta) on step 455000
	- 2 0.957024 4.36343e-06
	- 2 104.52 0.0003773
	----------------- Step 455000 ----- CPU = 3347.1613 (sec) ----------------
	-TotEng = -3201.5447 KinEng = 634.9179 Temp = 294.2014
	-PotEng = -3836.4626 E_bond = 1.4663 E_angle = 1.2946
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.3145
	-E_coul = 27251.6120 E_long = -31780.1500 Press = 12.2464
	-Volume = 11034.4722
	+ 2 0.957055 5.28283e-06
	+ 2 104.52 0.0004663
	+---------------- Step 455000 ----- CPU = 4324.2418 (sec) ----------------
	+TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542
	+PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776
	+E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667
	+Volume = 10981.7733
	SHAKE stats (type/ave/delta) on step 460000
	- 2 0.956977 5.68004e-06
	- 2 104.52 0.000448323
	----------------- Step 460000 ----- CPU = 3384.3691 (sec) ----------------
	-TotEng = -3258.4977 KinEng = 645.4592 Temp = 299.0859
	-PotEng = -3903.9569 E_bond = 1.1014 E_angle = 1.9819
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2808
	-E_coul = 27111.6198 E_long = -31774.9408 Press = 628.6199
	-Volume = 11031.6703
	+ 2 0.957063 4.46837e-06
	+ 2 104.52 0.000399148
	+---------------- Step 460000 ----- CPU = 4372.1699 (sec) ----------------
	+TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116
	+PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866
	+E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865
	+Volume = 11100.5829
	SHAKE stats (type/ave/delta) on step 465000
	- 2 0.957033 5.24212e-06
	- 2 104.52 0.000415234
	----------------- Step 465000 ----- CPU = 3421.1586 (sec) ----------------
	-TotEng = -3318.0865 KinEng = 640.5843 Temp = 296.8270
	-PotEng = -3958.6709 E_bond = 0.8966 E_angle = 1.4945
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1973
	-E_coul = 27083.4593 E_long = -31777.7185 Press = -549.9720
	-Volume = 11069.8739
	+ 2 0.956986 4.37291e-06
	+ 2 104.52 0.000473375
	+---------------- Step 465000 ----- CPU = 4420.1950 (sec) ----------------
	+TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277
	+PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284
	+E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831
	+Volume = 10864.5328
	SHAKE stats (type/ave/delta) on step 470000
	- 2 0.957 8.09648e-06
	- 2 104.52 0.00067897
	----------------- Step 470000 ----- CPU = 3458.4234 (sec) ----------------
	-TotEng = -3324.3865 KinEng = 626.1704 Temp = 290.1481
	-PotEng = -3950.5569 E_bond = 1.1808 E_angle = 0.5845
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2258
	-E_coul = 27068.7357 E_long = -31778.2838 Press = 135.6608
	-Volume = 11156.1978
	+ 2 0.957016 4.82846e-06
	+ 2 104.52 0.000379469
	+---------------- Step 470000 ----- CPU = 4467.7495 (sec) ----------------
	+TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911
	+PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754
	+E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166
	+Volume = 10664.8089
	SHAKE stats (type/ave/delta) on step 475000
	- 2 0.956995 8.39775e-06
	- 2 104.52 0.000802938
	----------------- Step 475000 ----- CPU = 3495.6461 (sec) ----------------
	-TotEng = -3325.8743 KinEng = 635.9762 Temp = 294.6918
	-PotEng = -3961.8506 E_bond = 2.4429 E_angle = 0.9318
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9490
	-E_coul = 27039.2470 E_long = -31775.4213 Press = 963.1135
	-Volume = 10811.2579
	+ 2 0.956954 6.39101e-06
	+ 2 104.52 0.00048447
	+---------------- Step 475000 ----- CPU = 4515.9864 (sec) ----------------
	+TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359
	+PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382
	+E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485
	+Volume = 11059.1161
	SHAKE stats (type/ave/delta) on step 480000
	- 2 0.957044 4.89953e-06
	- 2 104.52 0.000427912
	----------------- Step 480000 ----- CPU = 3533.4261 (sec) ----------------
	-TotEng = -3252.7162 KinEng = 608.6825 Temp = 282.0447
	-PotEng = -3861.3987 E_bond = 0.4347 E_angle = 1.4594
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 640.1548
	-E_coul = 27275.3495 E_long = -31778.7971 Press = -1293.1779
	-Volume = 11055.9406
	+ 2 0.957012 6.67e-06
	+ 2 104.52 0.000743037
	+---------------- Step 480000 ----- CPU = 4564.7473 (sec) ----------------
	+TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728
	+PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565
	+E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939
	+Volume = 10814.2904
	SHAKE stats (type/ave/delta) on step 485000
	- 2 0.957016 4.99949e-06
	- 2 104.52 0.000380877
	----------------- Step 485000 ----- CPU = 3571.0970 (sec) ----------------
	-TotEng = -3278.9629 KinEng = 626.1134 Temp = 290.1217
	-PotEng = -3905.0764 E_bond = 1.2847 E_angle = 2.3435
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7267
	-E_coul = 27117.5626 E_long = -31777.9938 Press = 1060.0843
	-Volume = 10813.7287
	+ 2 0.956974 5.04947e-06
	+ 2 104.52 0.00042508
	+---------------- Step 485000 ----- CPU = 4612.7890 (sec) ----------------
	+TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360
	+PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067
	+E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501
	+Volume = 11213.1833
	SHAKE stats (type/ave/delta) on step 490000
	- 2 0.956947 8.94659e-06
	- 2 104.52 0.00093625
	----------------- Step 490000 ----- CPU = 3608.1252 (sec) ----------------
	-TotEng = -3304.2179 KinEng = 680.2266 Temp = 315.1960
	-PotEng = -3984.4445 E_bond = 1.3872 E_angle = 1.3080
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8073
	-E_coul = 27037.9740 E_long = -31776.9210 Press = -255.9185
	-Volume = 11146.5453
	+ 2 0.956956 5.44394e-06
	+ 2 104.52 0.000414523
	+---------------- Step 490000 ----- CPU = 4661.8281 (sec) ----------------
	+TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612
	+PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942
	+E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873
	+Volume = 11195.5288
	SHAKE stats (type/ave/delta) on step 495000
	- 2 0.957093 1.26486e-05
	- 2 104.52 0.000933146
	----------------- Step 495000 ----- CPU = 3646.0939 (sec) ----------------
	-TotEng = -3235.7721 KinEng = 671.0517 Temp = 310.9447
	-PotEng = -3906.8239 E_bond = 0.5294 E_angle = 2.8256
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.2655
	-E_coul = 27180.9387 E_long = -31776.3830 Press = -1103.3463
	-Volume = 11322.6055
	+ 2 0.957025 4.55794e-06
	+ 2 104.52 0.000416897
	+---------------- Step 495000 ----- CPU = 4710.9731 (sec) ----------------
	+TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135
	+PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901
	+E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957
	+Volume = 11250.8097
	SHAKE stats (type/ave/delta) on step 500000
	- 2 0.957062 1.24177e-05
	- 2 104.52 0.00107244
	----------------- Step 500000 ----- CPU = 3682.6269 (sec) ----------------
	-TotEng = -3268.9364 KinEng = 657.2054 Temp = 304.5287
	-PotEng = -3926.1418 E_bond = 0.7889 E_angle = 0.4327
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8943
	-E_coul = 27138.3269 E_long = -31778.5847 Press = -39.6130
	-Volume = 10716.8594
	+ 2 0.956994 6.5933e-06
	+ 2 104.52 0.000545463
	+---------------- Step 500000 ----- CPU = 4758.6210 (sec) ----------------
	+TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063
	+PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178
	+E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181
	+Volume = 10863.6002
	SHAKE stats (type/ave/delta) on step 505000
	- 2 0.956977 1.09362e-05
	- 2 104.52 0.000957579
	----------------- Step 505000 ----- CPU = 3717.5983 (sec) ----------------
	-TotEng = -3264.4722 KinEng = 659.2367 Temp = 305.4699
	-PotEng = -3923.7089 E_bond = 1.9196 E_angle = 1.7811
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6545
	-E_coul = 27147.6129 E_long = -31778.6771 Press = -422.1476
	-Volume = 11002.9383
	+ 2 0.956948 5.08354e-06
	+ 2 104.52 0.000541127
	+---------------- Step 505000 ----- CPU = 4804.9009 (sec) ----------------
	+TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867
	+PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506
	+E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129
	+Volume = 10967.4622
	SHAKE stats (type/ave/delta) on step 510000
	- 2 0.956963 6.62101e-06
	- 2 104.52 0.000532137
	----------------- Step 510000 ----- CPU = 3752.8845 (sec) ----------------
	-TotEng = -3259.5633 KinEng = 641.7578 Temp = 297.3708
	-PotEng = -3901.3211 E_bond = 0.9901 E_angle = 1.2055
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3213
	-E_coul = 27144.1664 E_long = -31777.0045 Press = 231.8806
	-Volume = 11054.7202
	+ 2 0.957029 4.07198e-06
	+ 2 104.52 0.000382323
	+---------------- Step 510000 ----- CPU = 4851.4860 (sec) ----------------
	+TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113
	+PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698
	+E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516
	+Volume = 11014.0383
	SHAKE stats (type/ave/delta) on step 515000
	- 2 0.957011 8.73392e-06
	- 2 104.52 0.000960412
	----------------- Step 515000 ----- CPU = 3788.3813 (sec) ----------------
	-TotEng = -3307.4944 KinEng = 608.9289 Temp = 282.1589
	-PotEng = -3916.4233 E_bond = 0.9491 E_angle = 2.7393
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2757
	-E_coul = 27134.9119 E_long = -31780.2993 Press = 178.1034
	-Volume = 10840.7552
	+ 2 0.957007 4.48952e-06
	+ 2 104.52 0.00042282
	+---------------- Step 515000 ----- CPU = 4897.6119 (sec) ----------------
	+TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934
	+PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280
	+E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797
	+Volume = 10918.5667
	SHAKE stats (type/ave/delta) on step 520000
	- 2 0.956997 7.09885e-06
	- 2 104.52 0.000592095
	----------------- Step 520000 ----- CPU = 3824.6243 (sec) ----------------
	-TotEng = -3279.2242 KinEng = 631.6706 Temp = 292.6967
	-PotEng = -3910.8948 E_bond = 0.6406 E_angle = 1.4059
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9659
	-E_coul = 27115.3864 E_long = -31777.2936 Press = 612.5165
	-Volume = 10988.2696
	+ 2 0.956996 1.54853e-05
	+ 2 104.52 0.00125989
	+---------------- Step 520000 ----- CPU = 4945.0792 (sec) ----------------
	+TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400
	+PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707
	+E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966
	+Volume = 11163.8456
	SHAKE stats (type/ave/delta) on step 525000
	- 2 0.956976 7.41644e-06
	- 2 104.52 0.000703384
	----------------- Step 525000 ----- CPU = 3860.7296 (sec) ----------------
	-TotEng = -3357.4958 KinEng = 626.1393 Temp = 290.1337
	-PotEng = -3983.6351 E_bond = 1.1350 E_angle = 3.0764
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2467
	-E_coul = 27004.8124 E_long = -31780.9056 Press = 105.0156
	-Volume = 11235.9533
	+ 2 0.956963 5.4177e-06
	+ 2 104.52 0.000526088
	+---------------- Step 525000 ----- CPU = 4990.6592 (sec) ----------------
	+TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828
	+PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038
	+E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849
	+Volume = 11150.4172
	SHAKE stats (type/ave/delta) on step 530000
	- 2 0.95694 7.93101e-06
	- 2 104.52 0.000517203
	----------------- Step 530000 ----- CPU = 3897.1218 (sec) ----------------
	-TotEng = -3273.8690 KinEng = 666.9711 Temp = 309.0538
	-PotEng = -3940.8401 E_bond = 0.5769 E_angle = 1.4097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4453
	-E_coul = 27060.8250 E_long = -31776.0969 Press = 247.5029
	-Volume = 11121.0438
	+ 2 0.956962 4.82127e-06
	+ 2 104.52 0.000435985
	+---------------- Step 530000 ----- CPU = 5039.0634 (sec) ----------------
	+TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305
	+PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764
	+E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236
	+Volume = 10961.8362
	SHAKE stats (type/ave/delta) on step 535000
	- 2 0.956976 5.27344e-06
	- 2 104.52 0.000451527
	----------------- Step 535000 ----- CPU = 3933.8387 (sec) ----------------
	-TotEng = -3276.9474 KinEng = 629.2793 Temp = 291.5886
	-PotEng = -3906.2268 E_bond = 1.0155 E_angle = 1.0152
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0716
	-E_coul = 27116.6610 E_long = -31778.9901 Press = 346.0356
	-Volume = 11163.8872
	+ 2 0.957033 4.45467e-06
	+ 2 104.52 0.000375637
	+---------------- Step 535000 ----- CPU = 5087.0494 (sec) ----------------
	+TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733
	+PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308
	+E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833
	+Volume = 10985.1852
	SHAKE stats (type/ave/delta) on step 540000
	- 2 0.956979 9.0361e-06
	- 2 104.52 0.000631159
	----------------- Step 540000 ----- CPU = 3971.1315 (sec) ----------------
	-TotEng = -3381.6107 KinEng = 605.7621 Temp = 280.6915
	-PotEng = -3987.3728 E_bond = 0.4182 E_angle = 0.9332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2299
	-E_coul = 27010.4665 E_long = -31777.4205 Press = -50.1739
	-Volume = 11216.2659
	+ 2 0.956941 7.87711e-06
	+ 2 104.52 0.00039362
	+---------------- Step 540000 ----- CPU = 5135.3402 (sec) ----------------
	+TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893
	+PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978
	+E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250
	+Volume = 10872.0880
	SHAKE stats (type/ave/delta) on step 545000
	- 2 0.957062 5.9149e-06
	- 2 104.52 0.000615961
	----------------- Step 545000 ----- CPU = 4008.4838 (sec) ----------------
	-TotEng = -3302.3329 KinEng = 609.1460 Temp = 282.2595
	-PotEng = -3911.4789 E_bond = 0.4869 E_angle = 1.5813
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1583
	-E_coul = 27128.5974 E_long = -31777.3028 Press = 164.3685
	-Volume = 10974.6853
	+ 2 0.957042 9.05998e-06
	+ 2 104.52 0.000628185
	+---------------- Step 545000 ----- CPU = 5183.7197 (sec) ----------------
	+TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820
	+PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878
	+E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282
	+Volume = 11014.1164
	SHAKE stats (type/ave/delta) on step 550000
	- 2 0.956961 5.85165e-06
	- 2 104.52 0.000364974
	----------------- Step 550000 ----- CPU = 4045.1781 (sec) ----------------
	-TotEng = -3352.0631 KinEng = 663.5348 Temp = 307.4616
	-PotEng = -4015.5979 E_bond = 0.1891 E_angle = 2.9474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.6251
	-E_coul = 26946.1205 E_long = -31776.4800 Press = 539.7075
	-Volume = 11168.4498
	+ 2 0.95696 5.87467e-06
	+ 2 104.52 0.0006609
	+---------------- Step 550000 ----- CPU = 5231.3753 (sec) ----------------
	+TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732
	+PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821
	+E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981
	+Volume = 10976.1713
	SHAKE stats (type/ave/delta) on step 555000
	- 2 0.957052 4.57102e-06
	- 2 104.52 0.000440028
	----------------- Step 555000 ----- CPU = 4082.0558 (sec) ----------------
	-TotEng = -3217.3544 KinEng = 660.0149 Temp = 305.8306
	-PotEng = -3877.3693 E_bond = 0.3121 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1819
	-E_coul = 27213.1930 E_long = -31777.0260 Press = -545.9575
	-Volume = 11037.3899
	+ 2 0.957026 1.26159e-05
	+ 2 104.52 0.00061707
	+---------------- Step 555000 ----- CPU = 5278.6789 (sec) ----------------
	+TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091
	+PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149
	+E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777
	+Volume = 11239.0943
	SHAKE stats (type/ave/delta) on step 560000
	- 2 0.957007 1.0451e-05
	- 2 104.52 0.00102076
	----------------- Step 560000 ----- CPU = 4118.8531 (sec) ----------------
	-TotEng = -3273.9656 KinEng = 654.1319 Temp = 303.1045
	-PotEng = -3928.0975 E_bond = 0.2761 E_angle = 2.2943
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5201
	-E_coul = 27119.7867 E_long = -31778.9747 Press = 103.0980
	-Volume = 10971.0235
	+ 2 0.957009 5.73377e-06
	+ 2 104.52 0.000360196
	+---------------- Step 560000 ----- CPU = 5324.9710 (sec) ----------------
	+TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370
	+PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766
	+E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348
	+Volume = 11018.2627
	SHAKE stats (type/ave/delta) on step 565000
	- 2 0.956991 9.23396e-06
	- 2 104.52 0.000635244
	----------------- Step 565000 ----- CPU = 4155.7204 (sec) ----------------
	-TotEng = -3299.7719 KinEng = 664.8221 Temp = 308.0581
	-PotEng = -3964.5940 E_bond = 0.1481 E_angle = 1.6333
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6555
	-E_coul = 27078.8166 E_long = -31776.8475 Press = -398.5163
	-Volume = 11110.6762
	+ 2 0.956986 5.048e-06
	+ 2 104.52 0.000400799
	+---------------- Step 565000 ----- CPU = 5371.7435 (sec) ----------------
	+TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260
	+PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594
	+E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097
	+Volume = 11043.2273
	SHAKE stats (type/ave/delta) on step 570000
	- 2 0.956987 1.63828e-05
	- 2 104.52 0.00106953
	----------------- Step 570000 ----- CPU = 4192.0398 (sec) ----------------
	-TotEng = -3277.2472 KinEng = 649.8261 Temp = 301.1094
	-PotEng = -3927.0733 E_bond = 0.4562 E_angle = 1.4327
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5884
	-E_coul = 27097.9039 E_long = -31779.4545 Press = 294.8722
	-Volume = 11019.8080
	+ 2 0.957062 1.93364e-05
	+ 2 104.52 0.00121697
	+---------------- Step 570000 ----- CPU = 5419.2566 (sec) ----------------
	+TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738
	+PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546
	+E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344
	+Volume = 10933.4810
	SHAKE stats (type/ave/delta) on step 575000
	- 2 0.95703 5.77389e-06
	- 2 104.52 0.000622174
	----------------- Step 575000 ----- CPU = 4228.7816 (sec) ----------------
	-TotEng = -3327.4832 KinEng = 642.6152 Temp = 297.7681
	-PotEng = -3970.0984 E_bond = 0.4094 E_angle = 0.5276
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2347
	-E_coul = 27050.5361 E_long = -31776.8062 Press = -227.4015
	-Volume = 11230.5644
	+ 2 0.957046 6.60509e-06
	+ 2 104.52 0.000516852
	+---------------- Step 575000 ----- CPU = 5467.8396 (sec) ----------------
	+TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661
	+PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204
	+E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781
	+Volume = 10884.5343
	SHAKE stats (type/ave/delta) on step 580000
	- 2 0.957047 1.4947e-05
	- 2 104.52 0.00103451
	----------------- Step 580000 ----- CPU = 4265.9506 (sec) ----------------
	-TotEng = -3292.9823 KinEng = 641.4654 Temp = 297.2353
	-PotEng = -3934.4477 E_bond = 0.1918 E_angle = 0.7264
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1037
	-E_coul = 27142.5430 E_long = -31777.0126 Press = -734.8808
	-Volume = 10898.0431
	+ 2 0.956986 6.48001e-06
	+ 2 104.52 0.000578203
	+---------------- Step 580000 ----- CPU = 5514.9743 (sec) ----------------
	+TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472
	+PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365
	+E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428
	+Volume = 11140.2745
	SHAKE stats (type/ave/delta) on step 585000
	- 2 0.957006 9.00994e-06
	- 2 104.52 0.000786951
	----------------- Step 585000 ----- CPU = 4303.6258 (sec) ----------------
	-TotEng = -3299.2852 KinEng = 622.5877 Temp = 288.4879
	-PotEng = -3921.8728 E_bond = 0.5280 E_angle = 0.4678
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1963
	-E_coul = 27097.4508 E_long = -31774.5157 Press = 519.3428
	-Volume = 10935.8044
	+ 2 0.956974 5.93458e-06
	+ 2 104.52 0.000391176
	+---------------- Step 585000 ----- CPU = 5562.3083 (sec) ----------------
	+TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007
	+PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799
	+E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774
	+Volume = 10853.4544
	SHAKE stats (type/ave/delta) on step 590000
	- 2 0.957001 5.53344e-06
	- 2 104.52 0.000397291
	----------------- Step 590000 ----- CPU = 4340.3742 (sec) ----------------
	-TotEng = -3298.0140 KinEng = 667.1446 Temp = 309.1342
	-PotEng = -3965.1586 E_bond = 0.4524 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5953
	-E_coul = 27084.0292 E_long = -31777.2053 Press = -46.4441
	-Volume = 10769.1163
	+ 2 0.957028 1.1851e-05
	+ 2 104.52 0.00083052
	+---------------- Step 590000 ----- CPU = 5609.9068 (sec) ----------------
	+TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315
	+PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707
	+E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955
	+Volume = 10877.6054
	SHAKE stats (type/ave/delta) on step 595000
	- 2 0.956999 1.10933e-05
	- 2 104.52 0.00105964
	----------------- Step 595000 ----- CPU = 4376.5133 (sec) ----------------
	-TotEng = -3243.3524 KinEng = 650.9186 Temp = 301.6156
	-PotEng = -3894.2710 E_bond = 0.5048 E_angle = 1.2958
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5906
	-E_coul = 27165.0450 E_long = -31777.7072 Press = -121.5346
	-Volume = 11107.7529
	+ 2 0.956977 7.45097e-06
	+ 2 104.52 0.00061345
	+---------------- Step 595000 ----- CPU = 5658.5206 (sec) ----------------
	+TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714
	+PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210
	+E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054
	+Volume = 11176.9500
	SHAKE stats (type/ave/delta) on step 600000
	- 2 0.95698 8.58552e-06
	- 2 104.52 0.000748038
	----------------- Step 600000 ----- CPU = 4413.8712 (sec) ----------------
	-TotEng = -3283.4465 KinEng = 668.3909 Temp = 309.7117
	-PotEng = -3951.8374 E_bond = 0.1603 E_angle = 1.3910
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2065
	-E_coul = 27098.4273 E_long = -31777.0226 Press = -422.1745
	-Volume = 10990.1297
	+ 2 0.956995 8.06339e-06
	+ 2 104.52 0.000782067
	+---------------- Step 600000 ----- CPU = 5706.7470 (sec) ----------------
	+TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374
	+PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443
	+E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940
	+Volume = 10889.4741
	SHAKE stats (type/ave/delta) on step 605000
	- 2 0.956963 6.42312e-06
	- 2 104.52 0.000413565
	----------------- Step 605000 ----- CPU = 4450.7983 (sec) ----------------
	-TotEng = -3249.5250 KinEng = 664.8027 Temp = 308.0491
	-PotEng = -3914.3277 E_bond = 0.7104 E_angle = 1.2114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2872
	-E_coul = 27126.0017 E_long = -31777.5384 Press = 481.3550
	-Volume = 10991.3607
	+ 2 0.956998 5.54111e-06
	+ 2 104.52 0.000437896
	+---------------- Step 605000 ----- CPU = 5755.1336 (sec) ----------------
	+TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274
	+PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619
	+E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252
	+Volume = 10914.5810
	SHAKE stats (type/ave/delta) on step 610000
	- 2 0.957032 9.7537e-06
	- 2 104.52 0.000902031
	----------------- Step 610000 ----- CPU = 4487.4293 (sec) ----------------
	-TotEng = -3353.1608 KinEng = 653.3310 Temp = 302.7335
	-PotEng = -4006.4918 E_bond = 0.7112 E_angle = 0.5059
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1311
	-E_coul = 27063.7876 E_long = -31779.6275 Press = -828.1178
	-Volume = 10829.0849
	+ 2 0.957003 5.34219e-06
	+ 2 104.52 0.000485888
	+---------------- Step 610000 ----- CPU = 5802.7646 (sec) ----------------
	+TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824
	+PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695
	+E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942
	+Volume = 11117.7739
	SHAKE stats (type/ave/delta) on step 615000
	- 2 0.95703 9.3586e-06
	- 2 104.52 0.000751259
	----------------- Step 615000 ----- CPU = 4524.7907 (sec) ----------------
	-TotEng = -3360.5294 KinEng = 650.9772 Temp = 301.6428
	-PotEng = -4011.5065 E_bond = 0.7776 E_angle = 2.1529
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8884
	-E_coul = 26975.2658 E_long = -31776.5912 Press = -6.4719
	-Volume = 11204.1921
	+ 2 0.957041 5.66356e-06
	+ 2 104.52 0.000408259
	+---------------- Step 615000 ----- CPU = 5851.0255 (sec) ----------------
	+TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206
	+PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784
	+E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629
	+Volume = 10986.4968
	SHAKE stats (type/ave/delta) on step 620000
	- 2 0.957009 7.3442e-06
	- 2 104.52 0.000701127
	----------------- Step 620000 ----- CPU = 4561.1898 (sec) ----------------
	-TotEng = -3261.2674 KinEng = 628.8139 Temp = 291.3730
	-PotEng = -3890.0812 E_bond = 0.1417 E_angle = 2.1483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1099
	-E_coul = 27162.6278 E_long = -31779.1090 Press = 221.5975
	-Volume = 10871.2164
	+ 2 0.957 4.68698e-06
	+ 2 104.52 0.000384304
	+---------------- Step 620000 ----- CPU = 5899.6494 (sec) ----------------
	+TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054
	+PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861
	+E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733
	+Volume = 10923.5014
	SHAKE stats (type/ave/delta) on step 625000
	- 2 0.956978 4.48045e-06
	- 2 104.52 0.000404675
	----------------- Step 625000 ----- CPU = 4597.7336 (sec) ----------------
	-TotEng = -3302.0946 KinEng = 641.4837 Temp = 297.2438
	-PotEng = -3943.5783 E_bond = 0.5827 E_angle = 0.8618
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0410
	-E_coul = 27095.5014 E_long = -31777.5652 Press = -259.4467
	-Volume = 11087.8268
	+ 2 0.957027 5.01287e-06
	+ 2 104.52 0.000399619
	+---------------- Step 625000 ----- CPU = 5947.5388 (sec) ----------------
	+TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179
	+PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822
	+E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724
	+Volume = 10873.7159
	SHAKE stats (type/ave/delta) on step 630000
	- 2 0.957044 4.9803e-06
	- 2 104.52 0.000412073
	----------------- Step 630000 ----- CPU = 4633.0181 (sec) ----------------
	-TotEng = -3346.7921 KinEng = 649.1447 Temp = 300.7936
	-PotEng = -3995.9368 E_bond = 0.9703 E_angle = 1.2352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9755
	-E_coul = 27020.2099 E_long = -31777.3277 Press = -478.0841
	-Volume = 11068.5857
	+ 2 0.956983 6.97021e-06
	+ 2 104.52 0.000710267
	+---------------- Step 630000 ----- CPU = 5993.7642 (sec) ----------------
	+TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690
	+PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995
	+E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597
	+Volume = 10968.4871
	SHAKE stats (type/ave/delta) on step 635000
	- 2 0.956972 7.08966e-06
	- 2 104.52 0.000543618
	----------------- Step 635000 ----- CPU = 4668.2932 (sec) ----------------
	-TotEng = -3292.0083 KinEng = 646.5653 Temp = 299.5984
	-PotEng = -3938.5737 E_bond = 0.8068 E_angle = 1.0061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0863
	-E_coul = 27060.8090 E_long = -31779.2820 Press = 1141.3307
	-Volume = 10859.1370
	+ 2 0.95698 1.33872e-05
	+ 2 104.52 0.0013537
	+---------------- Step 635000 ----- CPU = 6039.3629 (sec) ----------------
	+TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433
	+PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761
	+E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405
	+Volume = 11126.2701
	SHAKE stats (type/ave/delta) on step 640000
	- 2 0.957021 1.09116e-05
	- 2 104.52 0.000952678
	----------------- Step 640000 ----- CPU = 4703.3455 (sec) ----------------
	-TotEng = -3387.5542 KinEng = 608.8724 Temp = 282.1327
	-PotEng = -3996.4266 E_bond = 0.9328 E_angle = 1.1543
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1138
	-E_coul = 27031.0823 E_long = -31781.7099 Press = -575.6113
	-Volume = 11186.4550
	+ 2 0.956987 5.84775e-06
	+ 2 104.52 0.000530336
	+---------------- Step 640000 ----- CPU = 6085.8891 (sec) ----------------
	+TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809
	+PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057
	+E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782
	+Volume = 10695.6278
	SHAKE stats (type/ave/delta) on step 645000
	- 2 0.957022 6.02617e-06
	- 2 104.52 0.000496219
	----------------- Step 645000 ----- CPU = 4737.4678 (sec) ----------------
	-TotEng = -3286.8567 KinEng = 656.0406 Temp = 303.9890
	-PotEng = -3942.8973 E_bond = 1.3279 E_angle = 0.7466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9090
	-E_coul = 27045.2521 E_long = -31780.1328 Press = 1042.5642
	-Volume = 10907.2316
	+ 2 0.956981 6.58232e-06
	+ 2 104.52 0.000542612
	+---------------- Step 645000 ----- CPU = 6132.4455 (sec) ----------------
	+TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218
	+PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026
	+E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337
	+Volume = 10670.5024
	SHAKE stats (type/ave/delta) on step 650000
	- 2 0.956986 9.90196e-06
	- 2 104.52 0.00092483
	----------------- Step 650000 ----- CPU = 4771.8582 (sec) ----------------
	-TotEng = -3316.0016 KinEng = 624.1979 Temp = 289.2341
	-PotEng = -3940.1995 E_bond = 0.9028 E_angle = 2.4141
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7025
	-E_coul = 27119.2308 E_long = -31775.4497 Press = -420.8162
	-Volume = 10930.6845
	+ 2 0.957037 4.7005e-06
	+ 2 104.52 0.000425198
	+---------------- Step 650000 ----- CPU = 6178.7191 (sec) ----------------
	+TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128
	+PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887
	+E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614
	+Volume = 11004.4120
	SHAKE stats (type/ave/delta) on step 655000
	- 2 0.957077 9.56036e-06
	- 2 104.52 0.00057954
	----------------- Step 655000 ----- CPU = 4808.0713 (sec) ----------------
	-TotEng = -3366.7026 KinEng = 614.6163 Temp = 284.7942
	-PotEng = -3981.3189 E_bond = 1.9354 E_angle = 2.9409
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1572
	-E_coul = 27031.9048 E_long = -31779.2571 Press = 132.3731
	-Volume = 10790.0315
	+ 2 0.956986 5.15668e-06
	+ 2 104.52 0.000497041
	+---------------- Step 655000 ----- CPU = 6226.3125 (sec) ----------------
	+TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691
	+PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652
	+E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549
	+Volume = 10789.6286
	SHAKE stats (type/ave/delta) on step 660000
	- 2 0.956991 7.33176e-06
	- 2 104.52 0.000468576
	----------------- Step 660000 ----- CPU = 4845.2779 (sec) ----------------
	-TotEng = -3302.2542 KinEng = 657.3601 Temp = 304.6004
	-PotEng = -3959.6143 E_bond = 0.7807 E_angle = 1.0137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7593
	-E_coul = 27026.4522 E_long = -31778.6202 Press = 1024.8739
	-Volume = 10955.5541
	+ 2 0.956988 5.78544e-06
	+ 2 104.52 0.000479039
	+---------------- Step 660000 ----- CPU = 6274.0847 (sec) ----------------
	+TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779
	+PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368
	+E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948
	+Volume = 11093.1681
	SHAKE stats (type/ave/delta) on step 665000
	- 2 0.957014 1.43313e-05
	- 2 104.52 0.00128814
	----------------- Step 665000 ----- CPU = 4882.7282 (sec) ----------------
	-TotEng = -3354.6796 KinEng = 609.6751 Temp = 282.5047
	-PotEng = -3964.3547 E_bond = 0.9501 E_angle = 1.8224
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9516
	-E_coul = 27074.2494 E_long = -31777.3282 Press = -282.0725
	-Volume = 10934.0756
	+ 2 0.956973 4.51664e-06
	+ 2 104.52 0.000386322
	+---------------- Step 665000 ----- CPU = 6322.3364 (sec) ----------------
	+TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071
	+PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938
	+E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633
	+Volume = 11067.1819
	SHAKE stats (type/ave/delta) on step 670000
	- 2 0.956975 7.08755e-06
	- 2 104.52 0.000578494
	----------------- Step 670000 ----- CPU = 4919.0649 (sec) ----------------
	-TotEng = -3313.5844 KinEng = 620.1981 Temp = 287.3807
	-PotEng = -3933.7824 E_bond = 1.5853 E_angle = 1.9832
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8170
	-E_coul = 27098.6921 E_long = -31779.8600 Press = 227.7079
	-Volume = 10887.6426
	+ 2 0.956992 7.54339e-06
	+ 2 104.52 0.000538456
	+---------------- Step 670000 ----- CPU = 6370.1465 (sec) ----------------
	+TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406
	+PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537
	+E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075
	+Volume = 10879.5649
	SHAKE stats (type/ave/delta) on step 675000
	- 2 0.957035 6.19675e-06
	- 2 104.52 0.000917693
	----------------- Step 675000 ----- CPU = 4956.1217 (sec) ----------------
	-TotEng = -3301.2776 KinEng = 650.5929 Temp = 301.4647
	-PotEng = -3951.8704 E_bond = 0.3130 E_angle = 1.1353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0658
	-E_coul = 27079.3969 E_long = -31778.7814 Press = 431.8418
	-Volume = 10830.0693
	+ 2 0.956997 9.49021e-06
	+ 2 104.52 0.000982895
	+---------------- Step 675000 ----- CPU = 6418.1505 (sec) ----------------
	+TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850
	+PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474
	+E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165
	+Volume = 10777.8357
	SHAKE stats (type/ave/delta) on step 680000
	- 2 0.957069 6.78085e-06
	- 2 104.52 0.000414225
	----------------- Step 680000 ----- CPU = 4992.8693 (sec) ----------------
	-TotEng = -3352.3995 KinEng = 644.8634 Temp = 298.8098
	-PotEng = -3997.2629 E_bond = 1.6783 E_angle = 3.4906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9530
	-E_coul = 27000.7701 E_long = -31777.1549 Press = -240.5485
	-Volume = 11266.7840
	+ 2 0.957085 5.33662e-06
	+ 2 104.52 0.000559241
	+---------------- Step 680000 ----- CPU = 6465.7651 (sec) ----------------
	+TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923
	+PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754
	+E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823
	+Volume = 10936.7895
	SHAKE stats (type/ave/delta) on step 685000
	- 2 0.956995 4.86134e-06
	- 2 104.52 0.000407543
	----------------- Step 685000 ----- CPU = 5031.0545 (sec) ----------------
	-TotEng = -3346.2831 KinEng = 645.2696 Temp = 298.9980
	-PotEng = -3991.5527 E_bond = 1.2897 E_angle = 2.3908
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0254
	-E_coul = 27080.1500 E_long = -31779.4086 Press = -1077.6680
	-Volume = 10800.4315
	+ 2 0.957027 5.84157e-06
	+ 2 104.52 0.000498907
	+---------------- Step 685000 ----- CPU = 6513.3136 (sec) ----------------
	+TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513
	+PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780
	+E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467
	+Volume = 10910.0443
	SHAKE stats (type/ave/delta) on step 690000
	- 2 0.957041 1.23259e-05
	- 2 104.52 0.0011563
	----------------- Step 690000 ----- CPU = 5067.9163 (sec) ----------------
	-TotEng = -3346.1033 KinEng = 620.6562 Temp = 287.5929
	-PotEng = -3966.7594 E_bond = 0.3483 E_angle = 1.2544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4416
	-E_coul = 27068.8724 E_long = -31780.6760 Press = 198.2012
	-Volume = 10728.7489
	+ 2 0.957057 7.59877e-06
	+ 2 104.52 0.000648997
	+---------------- Step 690000 ----- CPU = 6561.2850 (sec) ----------------
	+TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267
	+PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302
	+E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953
	+Volume = 10891.9249
	SHAKE stats (type/ave/delta) on step 695000
	- 2 0.956994 1.31339e-05
	- 2 104.52 0.000769761
	----------------- Step 695000 ----- CPU = 5105.2322 (sec) ----------------
	-TotEng = -3311.9761 KinEng = 652.2509 Temp = 302.2330
	-PotEng = -3964.2270 E_bond = 0.5864 E_angle = 1.3729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6602
	-E_coul = 27012.1907 E_long = -31778.0372 Press = 1285.9818
	-Volume = 10796.0717
	+ 2 0.95699 4.38583e-06
	+ 2 104.52 0.000384228
	+---------------- Step 695000 ----- CPU = 6610.4215 (sec) ----------------
	+TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298
	+PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260
	+E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239
	+Volume = 10831.6002
	SHAKE stats (type/ave/delta) on step 700000
	- 2 0.956999 5.96961e-06
	- 2 104.52 0.000481186
	----------------- Step 700000 ----- CPU = 5143.2437 (sec) ----------------
	-TotEng = -3276.7485 KinEng = 666.6969 Temp = 308.9268
	-PotEng = -3943.4454 E_bond = 1.4007 E_angle = 4.1203
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1011
	-E_coul = 27102.9077 E_long = -31774.9753 Press = -459.8433
	-Volume = 11155.8544
	+ 2 0.956995 9.47249e-06
	+ 2 104.52 0.000828394
	+---------------- Step 700000 ----- CPU = 6659.2102 (sec) ----------------
	+TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667
	+PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220
	+E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616
	+Volume = 11153.5790
	SHAKE stats (type/ave/delta) on step 705000
	- 2 0.957024 5.39811e-06
	- 2 104.52 0.000509157
	----------------- Step 705000 ----- CPU = 5181.5829 (sec) ----------------
	-TotEng = -3314.5821 KinEng = 647.8850 Temp = 300.2099
	-PotEng = -3962.4670 E_bond = 0.4848 E_angle = 1.6379
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9951
	-E_coul = 27075.1886 E_long = -31778.7734 Press = -130.4096
	-Volume = 11180.9360
	+ 2 0.957013 1.80953e-05
	+ 2 104.52 0.00130776
	+---------------- Step 705000 ----- CPU = 6707.0907 (sec) ----------------
	+TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819
	+PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928
	+E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595
	+Volume = 10958.7113
	SHAKE stats (type/ave/delta) on step 710000
	- 2 0.956953 6.99658e-06
	- 2 104.52 0.00071691
	----------------- Step 710000 ----- CPU = 5217.9720 (sec) ----------------
	-TotEng = -3282.9240 KinEng = 654.8521 Temp = 303.4383
	-PotEng = -3937.7761 E_bond = 0.9275 E_angle = 2.3088
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8751
	-E_coul = 27113.7114 E_long = -31776.5989 Press = -312.5397
	-Volume = 11219.9820
	+ 2 0.956967 6.01507e-06
	+ 2 104.52 0.000533466
	+---------------- Step 710000 ----- CPU = 6755.1606 (sec) ----------------
	+TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506
	+PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184
	+E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804
	+Volume = 10993.9650
	SHAKE stats (type/ave/delta) on step 715000
	- 2 0.956977 1.13833e-05
	- 2 104.52 0.000843884
	----------------- Step 715000 ----- CPU = 5254.9302 (sec) ----------------
	-TotEng = -3300.8633 KinEng = 646.5943 Temp = 299.6119
	-PotEng = -3947.4577 E_bond = 0.9060 E_angle = 0.5970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.6684
	-E_coul = 27135.3392 E_long = -31776.9682 Press = -799.8216
	-Volume = 10941.4097
	+ 2 0.956955 9.78753e-06
	+ 2 104.52 0.000560437
	+---------------- Step 715000 ----- CPU = 6802.6152 (sec) ----------------
	+TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994
	+PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114
	+E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978
	+Volume = 10802.3231
	SHAKE stats (type/ave/delta) on step 720000
	- 2 0.957029 5.50702e-06
	- 2 104.52 0.000589643
	----------------- Step 720000 ----- CPU = 5291.4291 (sec) ----------------
	-TotEng = -3276.7866 KinEng = 622.3628 Temp = 288.3837
	-PotEng = -3899.1494 E_bond = 0.8673 E_angle = 1.3989
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7289
	-E_coul = 27144.6287 E_long = -31780.7731 Press = 545.7895
	-Volume = 10802.7050
	+ 2 0.956972 6.23556e-06
	+ 2 104.52 0.000407231
	+---------------- Step 720000 ----- CPU = 6850.6860 (sec) ----------------
	+TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507
	+PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239
	+E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019
	+Volume = 11015.9313
	SHAKE stats (type/ave/delta) on step 725000
	- 2 0.956957 1.36413e-05
	- 2 104.52 0.00107384
	----------------- Step 725000 ----- CPU = 5327.6042 (sec) ----------------
	-TotEng = -3345.4539 KinEng = 617.4059 Temp = 286.0869
	-PotEng = -3962.8598 E_bond = 0.3239 E_angle = 0.6837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.0549
	-E_coul = 27053.7498 E_long = -31778.6721 Press = 329.4723
	-Volume = 10829.0575
	+ 2 0.957004 7.96251e-06
	+ 2 104.52 0.000595524
	+---------------- Step 725000 ----- CPU = 6898.4463 (sec) ----------------
	+TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562
	+PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656
	+E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209
	+Volume = 11197.0617
	SHAKE stats (type/ave/delta) on step 730000
	- 2 0.956996 6.4883e-06
	- 2 104.52 0.000534519
	----------------- Step 730000 ----- CPU = 5364.5118 (sec) ----------------
	-TotEng = -3328.9032 KinEng = 615.1915 Temp = 285.0608
	-PotEng = -3944.0947 E_bond = 0.5651 E_angle = 2.6462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5551
	-E_coul = 27100.5319 E_long = -31781.3930 Press = 298.2847
	-Volume = 10879.5150
	+ 2 0.956982 4.54289e-06
	+ 2 104.52 0.00046674
	+---------------- Step 730000 ----- CPU = 6947.1053 (sec) ----------------
	+TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327
	+PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881
	+E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588
	+Volume = 10724.2250
	SHAKE stats (type/ave/delta) on step 735000
	- 2 0.957008 4.87226e-06
	- 2 104.52 0.000394498
	----------------- Step 735000 ----- CPU = 5401.0856 (sec) ----------------
	-TotEng = -3344.7480 KinEng = 669.6967 Temp = 310.3168
	-PotEng = -4014.4447 E_bond = 0.6890 E_angle = 1.8356
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.0188
	-E_coul = 26944.1316 E_long = -31778.1197 Press = 1099.3018
	-Volume = 10791.0782
	+ 2 0.956971 8.33711e-06
	+ 2 104.52 0.000749582
	+---------------- Step 735000 ----- CPU = 6994.2934 (sec) ----------------
	+TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948
	+PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465
	+E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270
	+Volume = 11133.2019
	SHAKE stats (type/ave/delta) on step 740000
	- 2 0.95696 1.1915e-05
	- 2 104.52 0.000937994
	----------------- Step 740000 ----- CPU = 5437.2424 (sec) ----------------
	-TotEng = -3326.3665 KinEng = 645.0964 Temp = 298.9178
	-PotEng = -3971.4629 E_bond = 0.3573 E_angle = 1.0019
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0820
	-E_coul = 27013.5011 E_long = -31780.4052 Press = 899.9352
	-Volume = 11027.1940
	+ 2 0.956949 1.21608e-05
	+ 2 104.52 0.00111466
	+---------------- Step 740000 ----- CPU = 7042.3947 (sec) ----------------
	+TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798
	+PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114
	+E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484
	+Volume = 11213.7801
	SHAKE stats (type/ave/delta) on step 745000
	- 2 0.957014 9.77558e-06
	- 2 104.52 0.000649609
	----------------- Step 745000 ----- CPU = 5474.1970 (sec) ----------------
	-TotEng = -3244.6480 KinEng = 656.2699 Temp = 304.0953
	-PotEng = -3900.9180 E_bond = 0.2134 E_angle = 4.3495
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8937
	-E_coul = 27183.1860 E_long = -31776.5606 Press = -1127.2610
	-Volume = 11254.4146
	+ 2 0.957021 7.47766e-06
	+ 2 104.52 0.00063664
	+---------------- Step 745000 ----- CPU = 7091.0610 (sec) ----------------
	+TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875
	+PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158
	+E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739
	+Volume = 10803.7247
	SHAKE stats (type/ave/delta) on step 750000
	- 2 0.957014 6.83458e-06
	- 2 104.52 0.000450454
	----------------- Step 750000 ----- CPU = 5511.1018 (sec) ----------------
	-TotEng = -3275.0825 KinEng = 644.0695 Temp = 298.4420
	-PotEng = -3919.1520 E_bond = 2.9395 E_angle = 4.4922
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2546
	-E_coul = 27157.6997 E_long = -31773.5380 Press = -768.2566
	-Volume = 10871.3222
	+ 2 0.956986 1.06217e-05
	+ 2 104.52 0.000860677
	+---------------- Step 750000 ----- CPU = 7139.1649 (sec) ----------------
	+TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713
	+PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254
	+E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934
	+Volume = 11172.5913
	SHAKE stats (type/ave/delta) on step 755000
	- 2 0.956971 9.31092e-06
	- 2 104.52 0.000802603
	----------------- Step 755000 ----- CPU = 5546.2481 (sec) ----------------
	-TotEng = -3287.1220 KinEng = 671.8820 Temp = 311.3294
	-PotEng = -3959.0041 E_bond = 1.1825 E_angle = 3.8821
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3582
	-E_coul = 27079.9386 E_long = -31774.3655 Press = -48.9487
	-Volume = 10925.0148
	+ 2 0.956968 1.22411e-05
	+ 2 104.52 0.00123958
	+---------------- Step 755000 ----- CPU = 7184.3416 (sec) ----------------
	+TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006
	+PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602
	+E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676
	+Volume = 10957.7833
	SHAKE stats (type/ave/delta) on step 760000
	- 2 0.957013 7.59364e-06
	- 2 104.52 0.000647406
	----------------- Step 760000 ----- CPU = 5581.0374 (sec) ----------------
	-TotEng = -3327.2780 KinEng = 643.0078 Temp = 297.9500
	-PotEng = -3970.2858 E_bond = 2.1543 E_angle = 2.5984
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9375
	-E_coul = 27040.6772 E_long = -31776.6532 Press = 274.1884
	-Volume = 10883.0442
	+ 2 0.957024 7.59313e-06
	+ 2 104.52 0.000505942
	+---------------- Step 760000 ----- CPU = 7230.5953 (sec) ----------------
	+TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457
	+PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013
	+E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795
	+Volume = 10958.6297
	SHAKE stats (type/ave/delta) on step 765000
	- 2 0.957027 6.43931e-06
	- 2 104.52 0.000507806
	----------------- Step 765000 ----- CPU = 5615.5846 (sec) ----------------
	-TotEng = -3318.3888 KinEng = 645.8528 Temp = 299.2683
	-PotEng = -3964.2416 E_bond = 2.5518 E_angle = 2.6442
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8710
	-E_coul = 27052.1515 E_long = -31776.4602 Press = 323.0060
	-Volume = 10890.4353
	+ 2 0.95704 1.25127e-05
	+ 2 104.52 0.00107005
	+---------------- Step 765000 ----- CPU = 7275.3244 (sec) ----------------
	+TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783
	+PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805
	+E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079
	+Volume = 11110.1048
	SHAKE stats (type/ave/delta) on step 770000
	- 2 0.956993 6.56841e-06
	- 2 104.52 0.000666734
	----------------- Step 770000 ----- CPU = 5650.7840 (sec) ----------------
	-TotEng = -3283.3802 KinEng = 619.5782 Temp = 287.0934
	-PotEng = -3902.9584 E_bond = 2.2106 E_angle = 1.9107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8007
	-E_coul = 27125.0527 E_long = -31778.9330 Press = 684.0979
	-Volume = 10814.9995
	+ 2 0.957009 4.9976e-06
	+ 2 104.52 0.000386271
	+---------------- Step 770000 ----- CPU = 7320.7832 (sec) ----------------
	+TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043
	+PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178
	+E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872
	+Volume = 10926.2435
	SHAKE stats (type/ave/delta) on step 775000
	- 2 0.956996 9.77018e-06
	- 2 104.52 0.000642111
	----------------- Step 775000 ----- CPU = 5686.0746 (sec) ----------------
	-TotEng = -3274.0087 KinEng = 649.4814 Temp = 300.9496
	-PotEng = -3923.4901 E_bond = 0.7792 E_angle = 0.4509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5793
	-E_coul = 27114.1867 E_long = -31779.4862 Press = 570.2187
	-Volume = 10709.6615
	+ 2 0.956967 6.96725e-06
	+ 2 104.52 0.000806431
	+---------------- Step 775000 ----- CPU = 7365.1574 (sec) ----------------
	+TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272
	+PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031
	+E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294
	+Volume = 11070.0613
	SHAKE stats (type/ave/delta) on step 780000
	- 2 0.957012 4.50898e-06
	- 2 104.52 0.000440536
	----------------- Step 780000 ----- CPU = 5722.4890 (sec) ----------------
	-TotEng = -3348.2655 KinEng = 608.3375 Temp = 281.8848
	-PotEng = -3956.6030 E_bond = 2.4979 E_angle = 1.2530
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9233
	-E_coul = 27127.9426 E_long = -31779.2197 Press = -1622.5835
	-Volume = 11209.7661
	+ 2 0.956988 1.29874e-05
	+ 2 104.52 0.00100738
	+---------------- Step 780000 ----- CPU = 7413.1432 (sec) ----------------
	+TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754
	+PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995
	+E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434
	+Volume = 11005.2030
	SHAKE stats (type/ave/delta) on step 785000
	- 2 0.956997 8.05928e-06
	- 2 104.52 0.000778054
	----------------- Step 785000 ----- CPU = 5759.3544 (sec) ----------------
	-TotEng = -3357.3625 KinEng = 644.0824 Temp = 298.4479
	-PotEng = -4001.4449 E_bond = 4.4984 E_angle = 2.1560
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0299
	-E_coul = 27025.3178 E_long = -31778.4470 Press = -644.4824
	-Volume = 10974.6567
	+ 2 0.957042 5.47055e-06
	+ 2 104.52 0.000486694
	+---------------- Step 785000 ----- CPU = 7460.2445 (sec) ----------------
	+TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542
	+PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845
	+E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904
	+Volume = 10701.4816
	SHAKE stats (type/ave/delta) on step 790000
	- 2 0.95697 5.91338e-06
	- 2 104.52 0.000448177
	----------------- Step 790000 ----- CPU = 5796.6998 (sec) ----------------
	-TotEng = -3326.6356 KinEng = 656.9728 Temp = 304.4209
	-PotEng = -3983.6084 E_bond = 2.5278 E_angle = 2.1698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2015
	-E_coul = 27022.1523 E_long = -31775.6599 Press = 678.2474
	-Volume = 10772.0767
	+ 2 0.956994 5.79006e-06
	+ 2 104.52 0.00042675
	+---------------- Step 790000 ----- CPU = 7508.3511 (sec) ----------------
	+TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218
	+PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676
	+E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346
	+Volume = 11128.7761
	SHAKE stats (type/ave/delta) on step 795000
	- 2 0.956956 8.95648e-06
	- 2 104.52 0.000824247
	----------------- Step 795000 ----- CPU = 5834.3942 (sec) ----------------
	-TotEng = -3315.4562 KinEng = 657.4401 Temp = 304.6375
	-PotEng = -3972.8963 E_bond = 0.5548 E_angle = 0.9735
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4344
	-E_coul = 27014.9904 E_long = -31777.8494 Press = 785.3009
	-Volume = 10844.9358
	+ 2 0.956926 4.57708e-06
	+ 2 104.52 0.000379294
	+---------------- Step 795000 ----- CPU = 7556.3507 (sec) ----------------
	+TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863
	+PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760
	+E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554
	+Volume = 10995.4699
	SHAKE stats (type/ave/delta) on step 800000
	- 2 0.956993 8.77578e-06
	- 2 104.52 0.000890552
	----------------- Step 800000 ----- CPU = 5871.6033 (sec) ----------------
	-TotEng = -3329.9635 KinEng = 637.1835 Temp = 295.2512
	-PotEng = -3967.1470 E_bond = 1.7150 E_angle = 1.4880
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9191
	-E_coul = 27060.9512 E_long = -31780.2202 Press = -39.4198
	-Volume = 11107.3767
	+ 2 0.957005 1.1171e-05
	+ 2 104.52 0.000857159
	+---------------- Step 800000 ----- CPU = 7604.6389 (sec) ----------------
	+TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304
	+PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139
	+E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723
	+Volume = 10947.6581
	SHAKE stats (type/ave/delta) on step 805000
	- 2 0.95705 9.69588e-06
	- 2 104.52 0.000689837
	----------------- Step 805000 ----- CPU = 5908.7433 (sec) ----------------
	-TotEng = -3273.5503 KinEng = 642.1678 Temp = 297.5608
	-PotEng = -3915.7181 E_bond = 0.2986 E_angle = 4.1420
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1920
	-E_coul = 27144.7840 E_long = -31777.1347 Press = 111.9183
	-Volume = 10885.0083
	+ 2 0.956974 6.42454e-06
	+ 2 104.52 0.000443676
	+---------------- Step 805000 ----- CPU = 7652.4314 (sec) ----------------
	+TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654
	+PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761
	+E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188
	+Volume = 10892.0773
	SHAKE stats (type/ave/delta) on step 810000
	- 2 0.956978 8.61161e-06
	- 2 104.52 0.000775012
	----------------- Step 810000 ----- CPU = 5946.3294 (sec) ----------------
	-TotEng = -3315.8802 KinEng = 634.4860 Temp = 294.0012
	-PotEng = -3950.3662 E_bond = 2.7854 E_angle = 1.1728
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7287
	-E_coul = 27055.6267 E_long = -31779.6797 Press = 468.0684
	-Volume = 10960.1106
	+ 2 0.956982 4.99828e-06
	+ 2 104.52 0.000475982
	+---------------- Step 810000 ----- CPU = 7700.8252 (sec) ----------------
	+TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740
	+PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635
	+E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156
	+Volume = 11066.3777
	SHAKE stats (type/ave/delta) on step 815000
	- 2 0.957029 6.01988e-06
	- 2 104.52 0.000434445
	----------------- Step 815000 ----- CPU = 5983.0764 (sec) ----------------
	-TotEng = -3249.4442 KinEng = 662.0495 Temp = 306.7733
	-PotEng = -3911.4937 E_bond = 1.8485 E_angle = 2.1787
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8896
	-E_coul = 27080.3025 E_long = -31775.7131 Press = 916.6311
	-Volume = 11075.8099
	+ 2 0.956978 9.94591e-06
	+ 2 104.52 0.000736322
	+---------------- Step 815000 ----- CPU = 7748.5406 (sec) ----------------
	+TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528
	+PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149
	+E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049
	+Volume = 11272.2381
	SHAKE stats (type/ave/delta) on step 820000
	- 2 0.956928 1.41802e-05
	- 2 104.52 0.00146321
	----------------- Step 820000 ----- CPU = 6019.3380 (sec) ----------------
	-TotEng = -3283.2355 KinEng = 660.1671 Temp = 305.9011
	-PotEng = -3943.4026 E_bond = 1.2802 E_angle = 1.2660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9764
	-E_coul = 27063.2311 E_long = -31776.1563 Press = 573.1803
	-Volume = 11149.0808
	+ 2 0.956994 8.85427e-06
	+ 2 104.52 0.000600927
	+---------------- Step 820000 ----- CPU = 7797.1188 (sec) ----------------
	+TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896
	+PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298
	+E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764
	+Volume = 10817.7623
	SHAKE stats (type/ave/delta) on step 825000
	- 2 0.957017 4.69156e-06
	- 2 104.52 0.000451694
	----------------- Step 825000 ----- CPU = 6056.5262 (sec) ----------------
	-TotEng = -3220.3365 KinEng = 671.5010 Temp = 311.1529
	-PotEng = -3891.8375 E_bond = 1.7019 E_angle = 3.2988
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5221
	-E_coul = 27186.5894 E_long = -31775.9496 Press = -834.6979
	-Volume = 11165.0087
	+ 2 0.956996 1.06735e-05
	+ 2 104.52 0.00105854
	+---------------- Step 825000 ----- CPU = 7845.4898 (sec) ----------------
	+TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103
	+PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782
	+E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031
	+Volume = 11060.1174
	SHAKE stats (type/ave/delta) on step 830000
	- 2 0.95699 6.49607e-06
	- 2 104.52 0.000501176
	----------------- Step 830000 ----- CPU = 6093.8387 (sec) ----------------
	-TotEng = -3315.2544 KinEng = 656.9038 Temp = 304.3890
	-PotEng = -3972.1582 E_bond = 2.8373 E_angle = 2.4874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5953
	-E_coul = 27061.5277 E_long = -31779.6058 Press = 280.2146
	-Volume = 10752.4082
	+ 2 0.95709 1.01842e-05
	+ 2 104.52 0.00133591
	+---------------- Step 830000 ----- CPU = 7893.1327 (sec) ----------------
	+TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683
	+PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114
	+E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005
	+Volume = 10870.3224
	SHAKE stats (type/ave/delta) on step 835000
	- 2 0.95699 4.65602e-06
	- 2 104.52 0.000335583
	----------------- Step 835000 ----- CPU = 6131.1425 (sec) ----------------
	-TotEng = -3352.8519 KinEng = 629.6654 Temp = 291.7675
	-PotEng = -3982.5173 E_bond = 1.3922 E_angle = 2.2887
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0649
	-E_coul = 27090.3749 E_long = -31779.6380 Press = -1026.4313
	-Volume = 11079.9333
	+ 2 0.957002 5.89592e-06
	+ 2 104.52 0.00043172
	+---------------- Step 835000 ----- CPU = 7940.2708 (sec) ----------------
	+TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493
	+PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131
	+E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549
	+Volume = 10802.4147
	SHAKE stats (type/ave/delta) on step 840000
	- 2 0.956984 7.27376e-06
	- 2 104.52 0.000500495
	----------------- Step 840000 ----- CPU = 6167.4454 (sec) ----------------
	-TotEng = -3246.3660 KinEng = 674.7029 Temp = 312.6365
	-PotEng = -3921.0688 E_bond = 1.5920 E_angle = 1.0963
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6052
	-E_coul = 27141.0092 E_long = -31777.3716 Press = -486.2335
	-Volume = 11071.9947
	+ 2 0.95707 7.07116e-06
	+ 2 104.52 0.00051756
	+---------------- Step 840000 ----- CPU = 7987.4452 (sec) ----------------
	+TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403
	+PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378
	+E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851
	+Volume = 10869.1357
	SHAKE stats (type/ave/delta) on step 845000
	- 2 0.956998 7.27932e-06
	- 2 104.52 0.000528287
	----------------- Step 845000 ----- CPU = 6204.0746 (sec) ----------------
	-TotEng = -3326.8015 KinEng = 605.6684 Temp = 280.6481
	-PotEng = -3932.4699 E_bond = 2.7549 E_angle = 0.6992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.7160
	-E_coul = 27165.6401 E_long = -31778.2801 Press = -994.5167
	-Volume = 11086.9740
	+ 2 0.956966 6.54658e-06
	+ 2 104.52 0.000857792
	+---------------- Step 845000 ----- CPU = 8034.4495 (sec) ----------------
	+TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012
	+PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611
	+E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013
	+Volume = 11016.8594
	SHAKE stats (type/ave/delta) on step 850000
	- 2 0.957048 7.8671e-06
	- 2 104.52 0.000772564
	----------------- Step 850000 ----- CPU = 6240.9264 (sec) ----------------
	-TotEng = -3236.2572 KinEng = 669.0224 Temp = 310.0044
	-PotEng = -3905.2797 E_bond = 1.2067 E_angle = 1.7938
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.0283
	-E_coul = 27223.7141 E_long = -31777.0226 Press = -1331.2537
	-Volume = 10864.2260
	+ 2 0.956968 1.25966e-05
	+ 2 104.52 0.00112175
	+---------------- Step 850000 ----- CPU = 8081.6543 (sec) ----------------
	+TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916
	+PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836
	+E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827
	+Volume = 10882.5985
	SHAKE stats (type/ave/delta) on step 855000
	- 2 0.957032 6.89017e-06
	- 2 104.52 0.000512029
	----------------- Step 855000 ----- CPU = 6277.7026 (sec) ----------------
	-TotEng = -3340.7941 KinEng = 628.4737 Temp = 291.2153
	-PotEng = -3969.2678 E_bond = 0.6800 E_angle = 2.0271
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6106
	-E_coul = 27040.0476 E_long = -31781.6332 Press = 58.8913
	-Volume = 11236.1007
	+ 2 0.95703 7.33474e-06
	+ 2 104.52 0.000724181
	+---------------- Step 855000 ----- CPU = 8129.6228 (sec) ----------------
	+TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162
	+PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094
	+E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962
	+Volume = 10882.7476
	SHAKE stats (type/ave/delta) on step 860000
	- 2 0.956995 4.68715e-06
	- 2 104.52 0.000427743
	----------------- Step 860000 ----- CPU = 6314.6185 (sec) ----------------
	-TotEng = -3358.3186 KinEng = 624.1288 Temp = 289.2021
	-PotEng = -3982.4475 E_bond = 1.7388 E_angle = 0.4944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2571
	-E_coul = 27059.7342 E_long = -31779.6720 Press = -622.7685
	-Volume = 11054.3217
	+ 2 0.956961 5.36148e-06
	+ 2 104.52 0.000583472
	+---------------- Step 860000 ----- CPU = 8177.2207 (sec) ----------------
	+TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931
	+PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039
	+E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823
	+Volume = 10820.9442
	SHAKE stats (type/ave/delta) on step 865000
	- 2 0.956944 7.37254e-06
	- 2 104.52 0.00063208
	----------------- Step 865000 ----- CPU = 6351.7898 (sec) ----------------
	-TotEng = -3311.1186 KinEng = 667.9649 Temp = 309.5143
	-PotEng = -3979.0835 E_bond = 1.5920 E_angle = 1.3707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6622
	-E_coul = 27025.6603 E_long = -31774.3688 Press = 140.4964
	-Volume = 11030.9371
	+ 2 0.956956 5.01127e-06
	+ 2 104.52 0.000391411
	+---------------- Step 865000 ----- CPU = 8225.2256 (sec) ----------------
	+TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467
	+PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608
	+E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232
	+Volume = 11145.3123
	SHAKE stats (type/ave/delta) on step 870000
	- 2 0.956975 1.27826e-05
	- 2 104.52 0.000685829
	----------------- Step 870000 ----- CPU = 6389.3137 (sec) ----------------
	-TotEng = -3247.5819 KinEng = 665.9022 Temp = 308.5586
	-PotEng = -3913.4841 E_bond = 0.9804 E_angle = 1.1729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3766
	-E_coul = 27146.4837 E_long = -31779.4977 Press = -111.0690
	-Volume = 10871.4291
	+ 2 0.95703 4.62546e-06
	+ 2 104.52 0.00045099
	+---------------- Step 870000 ----- CPU = 8273.1625 (sec) ----------------
	+TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905
	+PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399
	+E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243
	+Volume = 10711.8301
	SHAKE stats (type/ave/delta) on step 875000
	- 2 0.956982 8.42058e-06
	- 2 104.52 0.0005043
	----------------- Step 875000 ----- CPU = 6426.1896 (sec) ----------------
	-TotEng = -3272.9766 KinEng = 622.6508 Temp = 288.5172
	-PotEng = -3895.6274 E_bond = 1.4485 E_angle = 0.7156
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9986
	-E_coul = 27176.5141 E_long = -31775.3041 Press = 225.7965
	-Volume = 10820.8404
	+ 2 0.956995 1.04645e-05
	+ 2 104.52 0.00100717
	+---------------- Step 875000 ----- CPU = 8322.1238 (sec) ----------------
	+TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229
	+PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802
	+E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797
	+Volume = 10973.8065
	SHAKE stats (type/ave/delta) on step 880000
	- 2 0.956993 5.5117e-06
	- 2 104.52 0.000481821
	----------------- Step 880000 ----- CPU = 6461.0084 (sec) ----------------
	-TotEng = -3259.3719 KinEng = 639.3910 Temp = 296.2741
	-PotEng = -3898.7629 E_bond = 0.8487 E_angle = 1.0514
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0748
	-E_coul = 27169.3510 E_long = -31777.0888 Press = 32.2266
	-Volume = 10937.7801
	+ 2 0.95699 7.36131e-06
	+ 2 104.52 0.000806109
	+---------------- Step 880000 ----- CPU = 8368.2233 (sec) ----------------
	+TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063
	+PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234
	+E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213
	+Volume = 11180.3407
	SHAKE stats (type/ave/delta) on step 885000
	- 2 0.957037 5.24902e-06
	- 2 104.52 0.00041119
	----------------- Step 885000 ----- CPU = 6496.0185 (sec) ----------------
	-TotEng = -3309.9811 KinEng = 661.3490 Temp = 306.4487
	-PotEng = -3971.3302 E_bond = 0.4860 E_angle = 0.3079
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8026
	-E_coul = 27096.8302 E_long = -31776.7568 Press = -856.2759
	-Volume = 11101.7385
	+ 2 0.956967 5.54073e-06
	+ 2 104.52 0.000446312
	+---------------- Step 885000 ----- CPU = 8415.0181 (sec) ----------------
	+TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409
	+PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654
	+E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644
	+Volume = 10719.3962
	SHAKE stats (type/ave/delta) on step 890000
	- 2 0.957008 6.81496e-06
	- 2 104.52 0.000505079
	----------------- Step 890000 ----- CPU = 6530.8245 (sec) ----------------
	-TotEng = -3291.4603 KinEng = 653.4769 Temp = 302.8010
	-PotEng = -3944.9371 E_bond = 1.6249 E_angle = 2.0483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.8233
	-E_coul = 27159.4854 E_long = -31779.9190 Press = -1524.8378
	-Volume = 11089.4970
	+ 2 0.957031 1.08877e-05
	+ 2 104.52 0.000802821
	+---------------- Step 890000 ----- CPU = 8460.8102 (sec) ----------------
	+TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285
	+PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374
	+E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952
	+Volume = 10857.4022
	SHAKE stats (type/ave/delta) on step 895000
	- 2 0.956957 4.74951e-06
	- 2 104.52 0.00038556
	----------------- Step 895000 ----- CPU = 6566.0608 (sec) ----------------
	-TotEng = -3319.1459 KinEng = 651.4874 Temp = 301.8792
	-PotEng = -3970.6333 E_bond = 1.8523 E_angle = 1.5662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0089
	-E_coul = 27077.4956 E_long = -31778.5564 Press = -357.8840
	-Volume = 10906.2934
	+ 2 0.956972 5.83689e-06
	+ 2 104.52 0.000455875
	+---------------- Step 895000 ----- CPU = 8506.9644 (sec) ----------------
	+TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879
	+PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396
	+E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524
	+Volume = 10936.9730
	SHAKE stats (type/ave/delta) on step 900000
	- 2 0.957053 4.52411e-06
	- 2 104.52 0.000444001
	----------------- Step 900000 ----- CPU = 6601.1059 (sec) ----------------
	-TotEng = -3349.9226 KinEng = 624.4620 Temp = 289.3564
	-PotEng = -3974.3846 E_bond = 0.4560 E_angle = 2.5473
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4732
	-E_coul = 27057.8510 E_long = -31778.7122 Press = 279.5168
	-Volume = 10743.1438
	+ 2 0.957057 6.95178e-06
	+ 2 104.52 0.000467141
	+---------------- Step 900000 ----- CPU = 8552.5779 (sec) ----------------
	+TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072
	+PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405
	+E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307
	+Volume = 10855.6889
	SHAKE stats (type/ave/delta) on step 905000
	- 2 0.957028 6.69838e-06
	- 2 104.52 0.000489453
	----------------- Step 905000 ----- CPU = 6638.0471 (sec) ----------------
	-TotEng = -3293.8031 KinEng = 629.2046 Temp = 291.5540
	-PotEng = -3923.0078 E_bond = 1.7791 E_angle = 2.5362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6534
	-E_coul = 27126.6383 E_long = -31780.6148 Press = -36.9527
	-Volume = 10905.5020
	+ 2 0.956989 5.89327e-06
	+ 2 104.52 0.000593295
	+---------------- Step 905000 ----- CPU = 8600.8277 (sec) ----------------
	+TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629
	+PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121
	+E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613
	+Volume = 10939.8222
	SHAKE stats (type/ave/delta) on step 910000
	- 2 0.957012 5.63025e-06
	- 2 104.52 0.000444173
	----------------- Step 910000 ----- CPU = 6673.9683 (sec) ----------------
	-TotEng = -3292.0840 KinEng = 637.5762 Temp = 295.4332
	-PotEng = -3929.6602 E_bond = 0.8784 E_angle = 1.0087
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9078
	-E_coul = 27078.7046 E_long = -31778.1597 Press = 615.8851
	-Volume = 11045.8971
	+ 2 0.956956 1.40157e-05
	+ 2 104.52 0.0011803
	+---------------- Step 910000 ----- CPU = 8649.1694 (sec) ----------------
	+TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290
	+PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028
	+E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559
	+Volume = 11178.2647
	SHAKE stats (type/ave/delta) on step 915000
	- 2 0.95708 6.08671e-06
	- 2 104.52 0.000418257
	----------------- Step 915000 ----- CPU = 6710.4387 (sec) ----------------
	-TotEng = -3264.4348 KinEng = 663.4250 Temp = 307.4107
	-PotEng = -3927.8598 E_bond = 1.4536 E_angle = 2.3074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0178
	-E_coul = 27120.4816 E_long = -31778.1202 Press = -265.9038
	-Volume = 11085.5316
	+ 2 0.957061 5.16174e-06
	+ 2 104.52 0.000428455
	+---------------- Step 915000 ----- CPU = 8698.0876 (sec) ----------------
	+TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825
	+PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851
	+E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868
	+Volume = 11273.9067
	SHAKE stats (type/ave/delta) on step 920000
	- 2 0.95706 4.0759e-06
	- 2 104.52 0.000415604
	----------------- Step 920000 ----- CPU = 6747.2001 (sec) ----------------
	-TotEng = -3284.5620 KinEng = 652.7262 Temp = 302.4532
	-PotEng = -3937.2882 E_bond = 2.1643 E_angle = 1.1655
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4715
	-E_coul = 27082.0509 E_long = -31777.1403 Press = 879.4568
	-Volume = 10722.3957
	+ 2 0.95693 5.63115e-06
	+ 2 104.52 0.000428761
	+---------------- Step 920000 ----- CPU = 8746.4772 (sec) ----------------
	+TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044
	+PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033
	+E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949
	+Volume = 10935.4055
	SHAKE stats (type/ave/delta) on step 925000
	- 2 0.957029 8.61134e-06
	- 2 104.52 0.000567389
	----------------- Step 925000 ----- CPU = 6784.0372 (sec) ----------------
	-TotEng = -3274.7318 KinEng = 650.6622 Temp = 301.4968
	-PotEng = -3925.3940 E_bond = 0.6198 E_angle = 1.9354
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6046
	-E_coul = 27119.3172 E_long = -31780.8710 Press = 40.2061
	-Volume = 11045.1505
	+ 2 0.957013 4.68287e-06
	+ 2 104.52 0.000378121
	+---------------- Step 925000 ----- CPU = 8794.4629 (sec) ----------------
	+TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913
	+PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793
	+E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199
	+Volume = 11124.9530
	SHAKE stats (type/ave/delta) on step 930000
	- 2 0.957033 4.8267e-06
	- 2 104.52 0.000393796
	----------------- Step 930000 ----- CPU = 6820.7701 (sec) ----------------
	-TotEng = -3349.8534 KinEng = 635.1308 Temp = 294.3000
	-PotEng = -3984.9842 E_bond = 1.0293 E_angle = 0.4418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5332
	-E_coul = 26984.9397 E_long = -31778.9281 Press = 1404.7679
	-Volume = 10657.5277
	+ 2 0.957013 4.95115e-06
	+ 2 104.52 0.000413775
	+---------------- Step 930000 ----- CPU = 8842.3272 (sec) ----------------
	+TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034
	+PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372
	+E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486
	+Volume = 11073.3808
	SHAKE stats (type/ave/delta) on step 935000
	- 2 0.956972 9.18526e-06
	- 2 104.52 0.000665163
	----------------- Step 935000 ----- CPU = 6857.6579 (sec) ----------------
	-TotEng = -3316.8313 KinEng = 651.2808 Temp = 301.7834
	-PotEng = -3968.1120 E_bond = 0.3834 E_angle = 1.3518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1635
	-E_coul = 27040.1399 E_long = -31781.1507 Press = 662.4314
	-Volume = 10813.4618
	+ 2 0.957013 6.10098e-06
	+ 2 104.52 0.000499488
	+---------------- Step 935000 ----- CPU = 8889.7383 (sec) ----------------
	+TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201
	+PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980
	+E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085
	+Volume = 10916.5667
	SHAKE stats (type/ave/delta) on step 940000
	- 2 0.956959 7.51435e-06
	- 2 104.52 0.000579225
	----------------- Step 940000 ----- CPU = 6893.6877 (sec) ----------------
	-TotEng = -3324.2185 KinEng = 643.1345 Temp = 298.0087
	-PotEng = -3967.3530 E_bond = 1.6812 E_angle = 1.0003
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2788
	-E_coul = 27043.9846 E_long = -31777.2979 Press = 172.0204
	-Volume = 10995.1463
	+ 2 0.957002 6.15593e-06
	+ 2 104.52 0.000669245
	+---------------- Step 940000 ----- CPU = 8938.2082 (sec) ----------------
	+TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626
	+PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294
	+E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279
	+Volume = 11188.4709
	SHAKE stats (type/ave/delta) on step 945000
	- 2 0.95706 7.039e-06
	- 2 104.52 0.000490601
	----------------- Step 945000 ----- CPU = 6930.2778 (sec) ----------------
	-TotEng = -3366.7450 KinEng = 607.5755 Temp = 281.5317
	-PotEng = -3974.3205 E_bond = 0.5251 E_angle = 2.8691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5985
	-E_coul = 27071.7832 E_long = -31779.0964 Press = -263.5585
	-Volume = 10850.0356
	+ 2 0.957009 6.25747e-06
	+ 2 104.52 0.00059634
	+---------------- Step 945000 ----- CPU = 8986.9190 (sec) ----------------
	+TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806
	+PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577
	+E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571
	+Volume = 10774.6546
	SHAKE stats (type/ave/delta) on step 950000
	- 2 0.956977 9.67771e-06
	- 2 104.52 0.000747788
	----------------- Step 950000 ----- CPU = 6967.2626 (sec) ----------------
	-TotEng = -3280.8787 KinEng = 677.6381 Temp = 313.9966
	-PotEng = -3958.5168 E_bond = 3.4894 E_angle = 2.0131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4224
	-E_coul = 27035.4157 E_long = -31777.8574 Press = 457.5542
	-Volume = 11004.9410
	+ 2 0.957002 4.19974e-06
	+ 2 104.52 0.000408529
	+---------------- Step 950000 ----- CPU = 9036.3563 (sec) ----------------
	+TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122
	+PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124
	+E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915
	+Volume = 10798.0596
	SHAKE stats (type/ave/delta) on step 955000
	- 2 0.957035 4.80767e-06
	- 2 104.52 0.00047987
	----------------- Step 955000 ----- CPU = 7003.5512 (sec) ----------------
	-TotEng = -3280.5234 KinEng = 675.9925 Temp = 313.2341
	-PotEng = -3956.5159 E_bond = 2.8895 E_angle = 0.5471
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6404
	-E_coul = 27119.2116 E_long = -31780.8045 Press = -541.3977
	-Volume = 10985.5790
	+ 2 0.956989 7.68745e-06
	+ 2 104.52 0.0005761
	+---------------- Step 955000 ----- CPU = 9084.8725 (sec) ----------------
	+TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702
	+PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552
	+E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915
	+Volume = 10866.2659
	SHAKE stats (type/ave/delta) on step 960000
	- 2 0.957039 5.62975e-06
	- 2 104.52 0.000433574
	----------------- Step 960000 ----- CPU = 7039.0091 (sec) ----------------
	-TotEng = -3328.5185 KinEng = 623.8706 Temp = 289.0824
	-PotEng = -3952.3891 E_bond = 2.4199 E_angle = 6.0610
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.5611
	-E_coul = 27173.6397 E_long = -31780.0708 Press = -2245.6625
	-Volume = 11146.4886
	+ 2 0.957005 5.34761e-06
	+ 2 104.52 0.000457009
	+---------------- Step 960000 ----- CPU = 9133.2739 (sec) ----------------
	+TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840
	+PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072
	+E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747
	+Volume = 11168.0668
	SHAKE stats (type/ave/delta) on step 965000
	- 2 0.956959 1.2518e-05
	- 2 104.52 0.000901139
	----------------- Step 965000 ----- CPU = 7075.6642 (sec) ----------------
	-TotEng = -3283.6877 KinEng = 645.1513 Temp = 298.9432
	-PotEng = -3928.8390 E_bond = 1.6444 E_angle = 3.7185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.3023
	-E_coul = 27174.4887 E_long = -31777.9928 Press = -1405.5745
	-Volume = 10922.8295
	+ 2 0.956998 1.24095e-05
	+ 2 104.52 0.00115795
	+---------------- Step 965000 ----- CPU = 9179.7853 (sec) ----------------
	+TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767
	+PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528
	+E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003
	+Volume = 11181.8971
	SHAKE stats (type/ave/delta) on step 970000
	- 2 0.957022 5.05706e-06
	- 2 104.52 0.000392195
	----------------- Step 970000 ----- CPU = 7112.0553 (sec) ----------------
	-TotEng = -3284.3473 KinEng = 670.1802 Temp = 310.5409
	-PotEng = -3954.5275 E_bond = 0.3110 E_angle = 4.2858
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2853
	-E_coul = 27067.0378 E_long = -31778.4475 Press = 469.2211
	-Volume = 10821.4577
	+ 2 0.957037 8.72843e-06
	+ 2 104.52 0.000814396
	+---------------- Step 970000 ----- CPU = 9227.8721 (sec) ----------------
	+TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144
	+PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275
	+E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648
	+Volume = 10998.5192
	SHAKE stats (type/ave/delta) on step 975000
	- 2 0.957001 6.71519e-06
	- 2 104.52 0.000888944
	----------------- Step 975000 ----- CPU = 7149.4040 (sec) ----------------
	-TotEng = -3305.6374 KinEng = 677.1563 Temp = 313.7733
	-PotEng = -3982.7936 E_bond = 1.2233 E_angle = 2.1607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9055
	-E_coul = 27027.8500 E_long = -31778.9331 Press = -138.6522
	-Volume = 11146.5916
	+ 2 0.956964 5.42645e-06
	+ 2 104.52 0.000444557
	+---------------- Step 975000 ----- CPU = 9275.4163 (sec) ----------------
	+TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335
	+PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960
	+E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724
	+Volume = 11132.3743
	SHAKE stats (type/ave/delta) on step 980000
	- 2 0.957064 6.22433e-06
	- 2 104.52 0.000509462
	----------------- Step 980000 ----- CPU = 7187.5327 (sec) ----------------
	-TotEng = -3347.0063 KinEng = 628.6702 Temp = 291.3064
	-PotEng = -3975.6765 E_bond = 1.9855 E_angle = 1.0230
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6213
	-E_coul = 27042.8985 E_long = -31779.2047 Press = 141.8200
	-Volume = 10801.3853
	+ 2 0.957043 9.25264e-06
	+ 2 104.52 0.00092678
	+---------------- Step 980000 ----- CPU = 9324.6874 (sec) ----------------
	+TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955
	+PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989
	+E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972
	+Volume = 10994.1398
	SHAKE stats (type/ave/delta) on step 985000
	- 2 0.956952 4.62485e-06
	- 2 104.52 0.000465118
	----------------- Step 985000 ----- CPU = 7224.0954 (sec) ----------------
	-TotEng = -3266.8219 KinEng = 648.6282 Temp = 300.5543
	-PotEng = -3915.4501 E_bond = 1.4529 E_angle = 2.7855
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9062
	-E_coul = 27105.5407 E_long = -31774.1354 Press = -19.9324
	-Volume = 11168.5933
	+ 2 0.957054 6.82566e-06
	+ 2 104.52 0.000496254
	+---------------- Step 985000 ----- CPU = 9373.6496 (sec) ----------------
	+TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381
	+PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053
	+E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236
	+Volume = 10749.9042
	SHAKE stats (type/ave/delta) on step 990000
	- 2 0.957006 6.32614e-06
	- 2 104.52 0.0004592
	----------------- Step 990000 ----- CPU = 7261.0537 (sec) ----------------
	-TotEng = -3320.1668 KinEng = 639.1456 Temp = 296.1604
	-PotEng = -3959.3124 E_bond = 3.4747 E_angle = 1.0857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6702
	-E_coul = 27040.9511 E_long = -31775.4941 Press = -230.4882
	-Volume = 11257.8358
	+ 2 0.957005 5.43095e-06
	+ 2 104.52 0.00045786
	+---------------- Step 990000 ----- CPU = 9422.2530 (sec) ----------------
	+TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719
	+PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437
	+E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944
	+Volume = 10843.9203
	SHAKE stats (type/ave/delta) on step 995000
	- 2 0.957017 1.11053e-05
	- 2 104.52 0.000596316
	----------------- Step 995000 ----- CPU = 7298.2102 (sec) ----------------
	-TotEng = -3283.0447 KinEng = 642.8915 Temp = 297.8961
	-PotEng = -3925.9362 E_bond = 1.0569 E_angle = 2.8453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5543
	-E_coul = 27136.7092 E_long = -31777.1019 Press = -739.4951
	-Volume = 11232.6773
	+ 2 0.956962 7.91948e-06
	+ 2 104.52 0.000791734
	+---------------- Step 995000 ----- CPU = 9470.2613 (sec) ----------------
	+TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675
	+PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333
	+E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471
	+Volume = 10912.2390
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 0.957074 4.29443e-06
	- 2 104.52 0.000381398
	----------------- Step 1000000 ----- CPU = 7334.4083 (sec) ----------------
	-TotEng = -3316.3100 KinEng = 644.3562 Temp = 298.5748
	-PotEng = -3960.6662 E_bond = 1.7714 E_angle = 1.7997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9896
	-E_coul = 27044.3316 E_long = -31778.5586 Press = 502.7049
	-Volume = 10824.5526
	+ 2 0.956985 9.81406e-06
	+ 2 104.52 0.000631336
	+---------------- Step 1000000 ----- CPU = 9517.9826 (sec) ----------------
	+TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109
	+PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836
	+E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197
	+Volume = 10998.4812
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 0.957007 5.70228e-06
	- 2 104.52 0.000478676
	----------------- Step 1005000 ----- CPU = 7369.4121 (sec) ----------------
	-TotEng = -3289.2924 KinEng = 662.6319 Temp = 307.0432
	-PotEng = -3951.9243 E_bond = 1.7707 E_angle = 3.4239
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3393
	-E_coul = 27053.3627 E_long = -31779.8208 Press = 511.0223
	-Volume = 11124.6109
	+ 2 0.957017 5.66063e-06
	+ 2 104.52 0.000458834
	+---------------- Step 1005000 ----- CPU = 9563.6364 (sec) ----------------
	+TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976
	+PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940
	+E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185
	+Volume = 11053.9455
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 0.956962 5.20411e-06
	- 2 104.52 0.000459058
	----------------- Step 1010000 ----- CPU = 7404.5970 (sec) ----------------
	-TotEng = -3329.2747 KinEng = 616.7715 Temp = 285.7929
	-PotEng = -3946.0462 E_bond = 3.1720 E_angle = 1.3703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7859
	-E_coul = 27147.3463 E_long = -31778.7206 Press = -539.4452
	-Volume = 10799.7245
	+ 2 0.957014 9.41982e-06
	+ 2 104.52 0.000916705
	+---------------- Step 1010000 ----- CPU = 9609.2835 (sec) ----------------
	+TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378
	+PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608
	+E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270
	+Volume = 11300.1137
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 0.956909 9.79675e-06
	- 2 104.52 0.00087849
	----------------- Step 1015000 ----- CPU = 7439.3155 (sec) ----------------
	-TotEng = -3281.8952 KinEng = 659.4002 Temp = 305.5457
	-PotEng = -3941.2954 E_bond = 3.3033 E_angle = 0.7744
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3281
	-E_coul = 27042.4427 E_long = -31775.1439 Press = 1353.5739
	-Volume = 10742.6342
	+ 2 0.957021 5.6568e-06
	+ 2 104.52 0.000387295
	+---------------- Step 1015000 ----- CPU = 9655.5048 (sec) ----------------
	+TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944
	+PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526
	+E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174
	+Volume = 10900.1091
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 0.957018 1.36593e-05
	- 2 104.52 0.00118846
	----------------- Step 1020000 ----- CPU = 7474.0232 (sec) ----------------
	-TotEng = -3321.3734 KinEng = 627.1841 Temp = 290.6178
	-PotEng = -3948.5575 E_bond = 0.9407 E_angle = 1.6499
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0565
	-E_coul = 27054.2473 E_long = -31778.4519 Press = 514.7177
	-Volume = 10989.7832
	+ 2 0.957013 7.04779e-06
	+ 2 104.52 0.000691327
	+---------------- Step 1020000 ----- CPU = 9700.1701 (sec) ----------------
	+TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743
	+PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502
	+E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848
	+Volume = 10930.1877
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 0.95696 4.72601e-06
	- 2 104.52 0.000448212
	----------------- Step 1025000 ----- CPU = 7508.6053 (sec) ----------------
	-TotEng = -3292.0074 KinEng = 620.7304 Temp = 287.6273
	-PotEng = -3912.7378 E_bond = 2.4655 E_angle = 1.0707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7500
	-E_coul = 27138.8593 E_long = -31777.8833 Press = -215.0738
	-Volume = 10988.7814
	+ 2 0.957002 9.31566e-06
	+ 2 104.52 0.000719907
	+---------------- Step 1025000 ----- CPU = 9746.1774 (sec) ----------------
	+TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869
	+PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136
	+E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340
	+Volume = 11119.0659
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 0.956997 4.65375e-06
	- 2 104.52 0.000426228
	----------------- Step 1030000 ----- CPU = 7544.2929 (sec) ----------------
	-TotEng = -3291.7723 KinEng = 678.7733 Temp = 314.5226
	-PotEng = -3970.5456 E_bond = 1.4968 E_angle = 0.8531
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3146
	-E_coul = 27054.2296 E_long = -31779.4397 Press = -41.9985
	-Volume = 10982.6402
	+ 2 0.95708 4.71259e-06
	+ 2 104.52 0.000400966
	+---------------- Step 1030000 ----- CPU = 9793.6370 (sec) ----------------
	+TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068
	+PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274
	+E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738
	+Volume = 10524.8685
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 0.957014 8.70812e-06
	- 2 104.52 0.0011387
	----------------- Step 1035000 ----- CPU = 7581.6059 (sec) ----------------
	-TotEng = -3291.3262 KinEng = 651.9261 Temp = 302.0825
	-PotEng = -3943.2523 E_bond = 2.0442 E_angle = 1.8060
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1752
	-E_coul = 27125.3272 E_long = -31776.6049 Press = -946.0602
	-Volume = 11097.6384
	+ 2 0.957001 1.46118e-05
	+ 2 104.52 0.00111134
	+---------------- Step 1035000 ----- CPU = 9841.8337 (sec) ----------------
	+TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351
	+PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302
	+E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906
	+Volume = 10870.0170
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 0.95698 1.06907e-05
	- 2 104.52 0.000756943
	----------------- Step 1040000 ----- CPU = 7619.4842 (sec) ----------------
	-TotEng = -3272.8680 KinEng = 658.4793 Temp = 305.1190
	-PotEng = -3931.3473 E_bond = 0.3444 E_angle = 1.2061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8363
	-E_coul = 27058.5532 E_long = -31776.2872 Press = 1378.5462
	-Volume = 10804.2412
	+ 2 0.956957 9.10918e-06
	+ 2 104.52 0.000683773
	+---------------- Step 1040000 ----- CPU = 9890.5787 (sec) ----------------
	+TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613
	+PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857
	+E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800
	+Volume = 10599.8963
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 0.956999 5.47328e-06
	- 2 104.52 0.000606254
	----------------- Step 1045000 ----- CPU = 7655.9519 (sec) ----------------
	-TotEng = -3261.9325 KinEng = 681.6002 Temp = 315.8325
	-PotEng = -3943.5327 E_bond = 3.2534 E_angle = 1.0511
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0257
	-E_coul = 27110.2018 E_long = -31779.0647 Press = -18.3702
	-Volume = 10919.3494
	+ 2 0.956951 6.59958e-06
	+ 2 104.52 0.000569325
	+---------------- Step 1045000 ----- CPU = 9938.4747 (sec) ----------------
	+TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784
	+PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475
	+E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172
	+Volume = 10905.9566
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 0.957078 6.42907e-06
	- 2 104.52 0.000501835
	----------------- Step 1050000 ----- CPU = 7692.2884 (sec) ----------------
	-TotEng = -3307.5409 KinEng = 653.6099 Temp = 302.8627
	-PotEng = -3961.1508 E_bond = 3.0483 E_angle = 0.6074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7245
	-E_coul = 27028.6908 E_long = -31779.2218 Press = 1223.2693
	-Volume = 10682.7091
	+ 2 0.95697 6.59251e-06
	+ 2 104.52 0.000466173
	+---------------- Step 1050000 ----- CPU = 9987.2399 (sec) ----------------
	+TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132
	+PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951
	+E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795
	+Volume = 11082.4856
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 0.957043 1.03854e-05
	- 2 104.52 0.000810847
	----------------- Step 1055000 ----- CPU = 7728.7248 (sec) ----------------
	-TotEng = -3297.1128 KinEng = 657.1912 Temp = 304.5221
	-PotEng = -3954.3040 E_bond = 1.8677 E_angle = 0.3801
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1538
	-E_coul = 27060.8578 E_long = -31777.5635 Press = 146.4290
	-Volume = 11080.7930
	+ 2 0.957018 4.50086e-06
	+ 2 104.52 0.000481657
	+---------------- Step 1055000 ----- CPU = 10035.3591 (sec) ----------------
	+TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570
	+PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763
	+E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177
	+Volume = 11010.4384
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 0.956971 5.82264e-06
	- 2 104.52 0.000495487
	----------------- Step 1060000 ----- CPU = 7766.5297 (sec) ----------------
	-TotEng = -3334.6876 KinEng = 632.1539 Temp = 292.9206
	-PotEng = -3966.8415 E_bond = 0.8621 E_angle = 1.1376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0507
	-E_coul = 27085.6933 E_long = -31778.5852 Press = -351.8575
	-Volume = 10893.9629
	+ 2 0.957024 3.90349e-06
	+ 2 104.52 0.00047651
	+---------------- Step 1060000 ----- CPU = 10082.9952 (sec) ----------------
	+TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535
	+PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548
	+E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733
	+Volume = 10980.5536
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 0.957006 5.18855e-06
	- 2 104.52 0.000397162
	----------------- Step 1065000 ----- CPU = 7803.1547 (sec) ----------------
	-TotEng = -3300.5434 KinEng = 652.5867 Temp = 302.3885
	-PotEng = -3953.1300 E_bond = 4.2437 E_angle = 1.8246
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3809
	-E_coul = 27088.9906 E_long = -31774.5698 Press = -217.6508
	-Volume = 11053.8952
	+ 2 0.957002 5.06764e-06
	+ 2 104.52 0.000420503
	+---------------- Step 1065000 ----- CPU = 10131.3742 (sec) ----------------
	+TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809
	+PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998
	+E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716
	+Volume = 10464.5634
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 0.957027 6.56328e-06
	- 2 104.52 0.000557859
	----------------- Step 1070000 ----- CPU = 7840.1669 (sec) ----------------
	-TotEng = -3300.7991 KinEng = 611.8517 Temp = 283.5132
	-PotEng = -3912.6509 E_bond = 0.6936 E_angle = 2.1260
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1698
	-E_coul = 27151.9167 E_long = -31777.5570 Press = -488.5476
	-Volume = 11019.0900
	+ 2 0.957043 6.17219e-06
	+ 2 104.52 0.000417867
	+---------------- Step 1070000 ----- CPU = 10179.7344 (sec) ----------------
	+TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738
	+PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553
	+E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821
	+Volume = 10863.0622
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 0.957051 5.70676e-06
	- 2 104.52 0.00053024
	----------------- Step 1075000 ----- CPU = 7876.8097 (sec) ----------------
	-TotEng = -3241.3202 KinEng = 647.8591 Temp = 300.1979
	-PotEng = -3889.1794 E_bond = 1.6683 E_angle = 2.2259
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5126
	-E_coul = 27140.4766 E_long = -31777.0627 Press = -351.4034
	-Volume = 11525.8304
	+ 2 0.95699 5.33376e-06
	+ 2 104.52 0.000448231
	+---------------- Step 1075000 ----- CPU = 10228.1371 (sec) ----------------
	+TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971
	+PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797
	+E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186
	+Volume = 11031.9551
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 0.957044 4.60979e-06
	- 2 104.52 0.000394264
	----------------- Step 1080000 ----- CPU = 7913.6828 (sec) ----------------
	-TotEng = -3368.2890 KinEng = 631.6455 Temp = 292.6851
	-PotEng = -3999.9345 E_bond = 1.9764 E_angle = 2.5610
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9295
	-E_coul = 27032.4592 E_long = -31777.8606 Press = -747.9201
	-Volume = 11166.0238
	+ 2 0.956985 5.84438e-06
	+ 2 104.52 0.000569602
	+---------------- Step 1080000 ----- CPU = 10277.0596 (sec) ----------------
	+TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239
	+PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854
	+E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984
	+Volume = 11152.0191
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 0.957042 6.86065e-06
	- 2 104.52 0.000568182
	----------------- Step 1085000 ----- CPU = 7949.8036 (sec) ----------------
	-TotEng = -3246.4740 KinEng = 655.6406 Temp = 303.8036
	-PotEng = -3902.1146 E_bond = 0.7595 E_angle = 3.2726
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8498
	-E_coul = 27167.0239 E_long = -31780.0204 Press = 222.7469
	-Volume = 10654.1648
	+ 2 0.956958 9.79403e-06
	+ 2 104.52 0.000828536
	+---------------- Step 1085000 ----- CPU = 10326.4352 (sec) ----------------
	+TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805
	+PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807
	+E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306
	+Volume = 10925.5641
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 0.956985 6.64441e-06
	- 2 104.52 0.00044521
	----------------- Step 1090000 ----- CPU = 7986.7665 (sec) ----------------
	-TotEng = -3253.0197 KinEng = 664.9381 Temp = 308.1118
	-PotEng = -3917.9578 E_bond = 1.4971 E_angle = 2.6629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8192
	-E_coul = 27110.6491 E_long = -31778.5862 Press = 618.6671
	-Volume = 10849.4660
	+ 2 0.95696 7.71855e-06
	+ 2 104.52 0.000858289
	+---------------- Step 1090000 ----- CPU = 10375.1440 (sec) ----------------
	+TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316
	+PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601
	+E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911
	+Volume = 10910.2537
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 0.957008 8.13191e-06
	- 2 104.52 0.00064247
	----------------- Step 1095000 ----- CPU = 8023.2089 (sec) ----------------
	-TotEng = -3271.0586 KinEng = 677.2176 Temp = 313.8018
	-PotEng = -3948.2762 E_bond = 1.3553 E_angle = 0.9293
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1703
	-E_coul = 27097.4984 E_long = -31779.2295 Press = 223.7155
	-Volume = 10898.7226
	+ 2 0.957059 5.3388e-06
	+ 2 104.52 0.000579364
	+---------------- Step 1095000 ----- CPU = 10423.6528 (sec) ----------------
	+TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162
	+PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380
	+E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506
	+Volume = 10954.1746
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 0.957007 1.48572e-05
	- 2 104.52 0.00122633
	----------------- Step 1100000 ----- CPU = 8059.6688 (sec) ----------------
	-TotEng = -3247.2700 KinEng = 689.0475 Temp = 319.2834
	-PotEng = -3936.3175 E_bond = 1.6970 E_angle = 0.3679
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8992
	-E_coul = 27155.8018 E_long = -31777.0834 Press = -1084.7720
	-Volume = 11093.1329
	+ 2 0.957048 1.21392e-05
	+ 2 104.52 0.000700723
	+---------------- Step 1100000 ----- CPU = 10473.6744 (sec) ----------------
	+TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369
	+PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727
	+E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510
	+Volume = 11225.8759
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 0.957039 4.50299e-06
	- 2 104.52 0.000411408
	----------------- Step 1105000 ----- CPU = 8097.0372 (sec) ----------------
	-TotEng = -3313.4745 KinEng = 639.7869 Temp = 296.4575
	-PotEng = -3953.2614 E_bond = 0.9799 E_angle = 0.6568
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8091
	-E_coul = 27038.3773 E_long = -31777.0845 Press = 942.1205
	-Volume = 10860.6355
	+ 2 0.956967 1.12235e-05
	+ 2 104.52 0.000543358
	+---------------- Step 1105000 ----- CPU = 10522.2582 (sec) ----------------
	+TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318
	+PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647
	+E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945
	+Volume = 10890.4303
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 0.957052 6.05461e-06
	- 2 104.52 0.000440133
	----------------- Step 1110000 ----- CPU = 8134.2371 (sec) ----------------
	-TotEng = -3293.1263 KinEng = 627.3454 Temp = 290.6925
	-PotEng = -3920.4717 E_bond = 1.5215 E_angle = 0.8978
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1707
	-E_coul = 27103.4109 E_long = -31778.4725 Press = 480.9169
	-Volume = 10951.6603
	+ 2 0.956976 6.01352e-06
	+ 2 104.52 0.00044498
	+---------------- Step 1110000 ----- CPU = 10570.2843 (sec) ----------------
	+TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779
	+PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102
	+E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841
	+Volume = 11184.7463
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 0.956985 5.47133e-06
	- 2 104.52 0.000505097
	----------------- Step 1115000 ----- CPU = 8171.5191 (sec) ----------------
	-TotEng = -3295.5626 KinEng = 655.7440 Temp = 303.8516
	-PotEng = -3951.3066 E_bond = 1.7453 E_angle = 0.9755
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5336
	-E_coul = 27062.0537 E_long = -31779.6148 Press = 415.2163
	-Volume = 10921.4514
	+ 2 0.956976 9.37838e-06
	+ 2 104.52 0.000705072
	+---------------- Step 1115000 ----- CPU = 10618.1391 (sec) ----------------
	+TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375
	+PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440
	+E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441
	+Volume = 10932.7850
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 0.95697 5.00064e-06
	- 2 104.52 0.000409635
	----------------- Step 1120000 ----- CPU = 8208.0096 (sec) ----------------
	-TotEng = -3306.5390 KinEng = 638.1860 Temp = 295.7157
	-PotEng = -3944.7251 E_bond = 0.8426 E_angle = 0.9752
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8654
	-E_coul = 27089.8264 E_long = -31778.2347 Press = 377.1741
	-Volume = 10781.2319
	+ 2 0.95703 5.71359e-06
	+ 2 104.52 0.000419667
	+---------------- Step 1120000 ----- CPU = 10667.0933 (sec) ----------------
	+TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655
	+PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807
	+E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295
	+Volume = 10716.7224
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 0.95705 1.02482e-05
	- 2 104.52 0.000722614
	----------------- Step 1125000 ----- CPU = 8245.9179 (sec) ----------------
	-TotEng = -3308.7217 KinEng = 644.2798 Temp = 298.5394
	-PotEng = -3953.0016 E_bond = 2.9989 E_angle = 1.3645
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4102
	-E_coul = 27081.0372 E_long = -31776.8125 Press = 163.9391
	-Volume = 10981.2404
	+ 2 0.957024 1.02084e-05
	+ 2 104.52 0.00100185
	+---------------- Step 1125000 ----- CPU = 10715.7788 (sec) ----------------
	+TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283
	+PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881
	+E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746
	+Volume = 10728.4828
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 0.957026 7.84141e-06
	- 2 104.52 0.000682604
	----------------- Step 1130000 ----- CPU = 8281.5323 (sec) ----------------
	-TotEng = -3342.8719 KinEng = 608.0363 Temp = 281.7453
	-PotEng = -3950.9081 E_bond = 0.5850 E_angle = 1.5617
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6280
	-E_coul = 27109.7506 E_long = -31778.4335 Press = -541.2659
	-Volume = 10923.7025
	+ 2 0.956984 6.44148e-06
	+ 2 104.52 0.000509185
	+---------------- Step 1130000 ----- CPU = 10761.1024 (sec) ----------------
	+TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165
	+PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109
	+E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769
	+Volume = 11254.6824
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 0.957026 5.99295e-06
	- 2 104.52 0.000438704
	----------------- Step 1135000 ----- CPU = 8316.4561 (sec) ----------------
	-TotEng = -3307.1727 KinEng = 640.3846 Temp = 296.7345
	-PotEng = -3947.5573 E_bond = 1.0624 E_angle = 1.1672
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3521
	-E_coul = 27122.6548 E_long = -31780.7938 Press = -694.5698
	-Volume = 10903.1702
	+ 2 0.957011 4.88891e-06
	+ 2 104.52 0.000412991
	+---------------- Step 1135000 ----- CPU = 10807.4076 (sec) ----------------
	+TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424
	+PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808
	+E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936
	+Volume = 10874.8224
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 0.956996 5.89769e-06
	- 2 104.52 0.000546005
	----------------- Step 1140000 ----- CPU = 8350.9855 (sec) ----------------
	-TotEng = -3291.0273 KinEng = 662.8506 Temp = 307.1445
	-PotEng = -3953.8779 E_bond = 2.0494 E_angle = 1.4562
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5813
	-E_coul = 27063.0387 E_long = -31774.0034 Press = 411.0400
	-Volume = 10953.5741
	+ 2 0.956928 4.46236e-06
	+ 2 104.52 0.000423663
	+---------------- Step 1140000 ----- CPU = 10853.8094 (sec) ----------------
	+TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490
	+PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944
	+E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681
	+Volume = 10966.0342
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 0.956965 7.23679e-06
	- 2 104.52 0.000480246
	----------------- Step 1145000 ----- CPU = 8385.4188 (sec) ----------------
	-TotEng = -3327.3424 KinEng = 609.8177 Temp = 282.5707
	-PotEng = -3937.1600 E_bond = 1.1258 E_angle = 3.0794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5216
	-E_coul = 27125.3249 E_long = -31776.2117 Press = -714.2215
	-Volume = 11005.3237
	+ 2 0.957016 5.59148e-06
	+ 2 104.52 0.000449932
	+---------------- Step 1145000 ----- CPU = 10898.4398 (sec) ----------------
	+TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686
	+PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651
	+E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001
	+Volume = 11067.2808
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 0.957014 4.45954e-06
	- 2 104.52 0.000452194
	----------------- Step 1150000 ----- CPU = 8419.9179 (sec) ----------------
	-TotEng = -3303.6204 KinEng = 630.8484 Temp = 292.3157
	-PotEng = -3934.4687 E_bond = 2.1734 E_angle = 1.2036
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1867
	-E_coul = 27097.0628 E_long = -31777.0952 Press = 454.7147
	-Volume = 10765.3769
	+ 2 0.957045 4.99138e-06
	+ 2 104.52 0.000431356
	+---------------- Step 1150000 ----- CPU = 10943.2765 (sec) ----------------
	+TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544
	+PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958
	+E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571
	+Volume = 11125.2622
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 0.957032 1.37599e-05
	- 2 104.52 0.00104902
	----------------- Step 1155000 ----- CPU = 8457.1403 (sec) ----------------
	-TotEng = -3273.0766 KinEng = 631.1624 Temp = 292.4612
	-PotEng = -3904.2389 E_bond = 2.4470 E_angle = 2.7373
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5637
	-E_coul = 27130.2134 E_long = -31777.2004 Press = 182.3951
	-Volume = 11088.7698
	+ 2 0.957005 7.63902e-06
	+ 2 104.52 0.000536439
	+---------------- Step 1155000 ----- CPU = 10990.4020 (sec) ----------------
	+TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782
	+PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031
	+E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515
	+Volume = 10748.2160
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 0.956966 5.35101e-06
	- 2 104.52 0.000366314
	----------------- Step 1160000 ----- CPU = 8494.0416 (sec) ----------------
	-TotEng = -3310.6886 KinEng = 630.0748 Temp = 291.9573
	-PotEng = -3940.7635 E_bond = 2.4125 E_angle = 1.6118
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2175
	-E_coul = 27079.8119 E_long = -31778.8171 Press = 225.3201
	-Volume = 10989.0037
	+ 2 0.95699 8.72419e-06
	+ 2 104.52 0.000649018
	+---------------- Step 1160000 ----- CPU = 11038.3687 (sec) ----------------
	+TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912
	+PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734
	+E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329
	+Volume = 10977.3243
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 0.956997 9.064e-06
	- 2 104.52 0.000655081
	----------------- Step 1165000 ----- CPU = 8531.9872 (sec) ----------------
	-TotEng = -3289.6845 KinEng = 627.2207 Temp = 290.6347
	-PotEng = -3916.9052 E_bond = 1.2400 E_angle = 4.5706
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8698
	-E_coul = 27108.6102 E_long = -31778.1958 Press = 287.7575
	-Volume = 10885.1684
	+ 2 0.957011 5.21243e-06
	+ 2 104.52 0.000454136
	+---------------- Step 1165000 ----- CPU = 11088.3178 (sec) ----------------
	+TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474
	+PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872
	+E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482
	+Volume = 10962.0876
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 0.956979 4.69308e-06
	- 2 104.52 0.000413619
	----------------- Step 1170000 ----- CPU = 8569.6737 (sec) ----------------
	-TotEng = -3275.5233 KinEng = 653.0308 Temp = 302.5944
	-PotEng = -3928.5541 E_bond = 0.9580 E_angle = 2.9762
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5829
	-E_coul = 27129.0225 E_long = -31778.0937 Press = -144.8136
	-Volume = 10947.1835
	+ 2 0.956951 5.57238e-06
	+ 2 104.52 0.000463478
	+---------------- Step 1170000 ----- CPU = 11137.0239 (sec) ----------------
	+TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226
	+PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051
	+E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558
	+Volume = 11078.6005
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 0.957062 1.16855e-05
	- 2 104.52 0.00119543
	----------------- Step 1175000 ----- CPU = 8606.9259 (sec) ----------------
	-TotEng = -3319.4840 KinEng = 652.1361 Temp = 302.1797
	-PotEng = -3971.6200 E_bond = 2.6970 E_angle = 3.4769
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5830
	-E_coul = 27055.0706 E_long = -31780.4476 Press = -303.0170
	-Volume = 11121.7082
	+ 2 0.956971 4.63668e-06
	+ 2 104.52 0.000409176
	+---------------- Step 1175000 ----- CPU = 11185.0555 (sec) ----------------
	+TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487
	+PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063
	+E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481
	+Volume = 10920.0387
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 0.95698 4.62052e-06
	- 2 104.52 0.000379013
	----------------- Step 1180000 ----- CPU = 8643.8348 (sec) ----------------
	-TotEng = -3306.0023 KinEng = 622.8416 Temp = 288.6056
	-PotEng = -3928.8439 E_bond = 0.4119 E_angle = 2.5608
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7017
	-E_coul = 27141.9566 E_long = -31778.4749 Press = -917.6684
	-Volume = 11096.3230
	+ 2 0.957032 7.59366e-06
	+ 2 104.52 0.000917025
	+---------------- Step 1180000 ----- CPU = 11232.7726 (sec) ----------------
	+TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127
	+PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601
	+E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900
	+Volume = 11066.6126
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 0.956998 7.18642e-06
	- 2 104.52 0.000606802
	----------------- Step 1185000 ----- CPU = 8681.2095 (sec) ----------------
	-TotEng = -3299.6412 KinEng = 645.7567 Temp = 299.2238
	-PotEng = -3945.3980 E_bond = 2.0428 E_angle = 3.2063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4041
	-E_coul = 27053.4624 E_long = -31775.5136 Press = 869.6260
	-Volume = 10946.4782
	+ 2 0.956961 1.36851e-05
	+ 2 104.52 0.0013335
	+---------------- Step 1185000 ----- CPU = 11280.7930 (sec) ----------------
	+TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841
	+PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258
	+E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790
	+Volume = 11028.7381
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 0.957007 7.8014e-06
	- 2 104.52 0.000503106
	----------------- Step 1190000 ----- CPU = 8716.9968 (sec) ----------------
	-TotEng = -3328.7847 KinEng = 641.4708 Temp = 297.2378
	-PotEng = -3970.2555 E_bond = 1.1562 E_angle = 2.0518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3062
	-E_coul = 27054.0665 E_long = -31777.8361 Press = 99.1399
	-Volume = 10896.9526
	+ 2 0.95701 5.1605e-06
	+ 2 104.52 0.000415532
	+---------------- Step 1190000 ----- CPU = 11328.6364 (sec) ----------------
	+TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525
	+PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612
	+E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671
	+Volume = 10970.0784
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 0.957028 6.73467e-06
	- 2 104.52 0.000615948
	----------------- Step 1195000 ----- CPU = 8753.7996 (sec) ----------------
	-TotEng = -3314.1908 KinEng = 656.1051 Temp = 304.0189
	-PotEng = -3970.2959 E_bond = 1.9234 E_angle = 1.1689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1943
	-E_coul = 27101.4957 E_long = -31777.0781 Press = -390.4398
	-Volume = 10791.2750
	+ 2 0.956959 8.29341e-06
	+ 2 104.52 0.000566916
	+---------------- Step 1195000 ----- CPU = 11376.8291 (sec) ----------------
	+TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907
	+PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904
	+E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800
	+Volume = 10688.7919
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 0.956973 5.65321e-06
	- 2 104.52 0.00045933
	----------------- Step 1200000 ----- CPU = 8790.0638 (sec) ----------------
	-TotEng = -3274.0099 KinEng = 647.0059 Temp = 299.8026
	-PotEng = -3921.0158 E_bond = 1.4259 E_angle = 1.5952
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8061
	-E_coul = 27098.2704 E_long = -31779.1134 Press = 922.0343
	-Volume = 10720.7330
	+ 2 0.956984 6.50927e-06
	+ 2 104.52 0.000465515
	+---------------- Step 1200000 ----- CPU = 11426.1606 (sec) ----------------
	+TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240
	+PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021
	+E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406
	+Volume = 11018.2020
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 0.956979 4.47556e-06
	- 2 104.52 0.000359221
	----------------- Step 1205000 ----- CPU = 8826.5915 (sec) ----------------
	-TotEng = -3308.0947 KinEng = 647.6212 Temp = 300.0877
	-PotEng = -3955.7159 E_bond = 1.2981 E_angle = 1.1119
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6169
	-E_coul = 27086.6287 E_long = -31778.3714 Press = -140.9547
	-Volume = 10996.6452
	+ 2 0.957085 7.16349e-06
	+ 2 104.52 0.000885415
	+---------------- Step 1205000 ----- CPU = 11473.6828 (sec) ----------------
	+TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613
	+PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499
	+E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333
	+Volume = 11162.0074
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 0.957009 1.60988e-05
	- 2 104.52 0.00116504
	----------------- Step 1210000 ----- CPU = 8864.3365 (sec) ----------------
	-TotEng = -3294.1623 KinEng = 668.0672 Temp = 309.5617
	-PotEng = -3962.2294 E_bond = 1.7379 E_angle = 0.3209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3632
	-E_coul = 27058.0880 E_long = -31778.7394 Press = -11.5792
	-Volume = 11121.7055
	+ 2 0.956996 6.78825e-06
	+ 2 104.52 0.000702966
	+---------------- Step 1210000 ----- CPU = 11522.0816 (sec) ----------------
	+TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710
	+PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120
	+E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074
	+Volume = 10903.9445
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 0.957043 5.3951e-06
	- 2 104.52 0.000480972
	----------------- Step 1215000 ----- CPU = 8901.7650 (sec) ----------------
	-TotEng = -3284.1280 KinEng = 649.5919 Temp = 301.0009
	-PotEng = -3933.7200 E_bond = 1.5967 E_angle = 1.1473
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6511
	-E_coul = 27092.4046 E_long = -31777.5197 Press = 523.2894
	-Volume = 10724.4826
	+ 2 0.957061 4.1807e-06
	+ 2 104.52 0.000387886
	+---------------- Step 1215000 ----- CPU = 11569.9821 (sec) ----------------
	+TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313
	+PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451
	+E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038
	+Volume = 10933.1109
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 0.956989 5.21359e-06
	- 2 104.52 0.000419975
	----------------- Step 1220000 ----- CPU = 8938.1556 (sec) ----------------
	-TotEng = -3199.9082 KinEng = 648.3210 Temp = 300.4119
	-PotEng = -3848.2292 E_bond = 1.6076 E_angle = 0.6237
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7017
	-E_coul = 27224.7727 E_long = -31776.9348 Press = 351.7423
	-Volume = 10826.4309
	+ 2 0.957051 1.41242e-05
	+ 2 104.52 0.000920298
	+---------------- Step 1220000 ----- CPU = 11618.4477 (sec) ----------------
	+TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570
	+PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989
	+E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185
	+Volume = 11301.9795
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 0.957005 9.76984e-06
	- 2 104.52 0.000719888
	----------------- Step 1225000 ----- CPU = 8975.0017 (sec) ----------------
	-TotEng = -3217.2355 KinEng = 651.2446 Temp = 301.7667
	-PotEng = -3868.4802 E_bond = 1.3248 E_angle = 0.7492
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6238
	-E_coul = 27188.0048 E_long = -31775.1827 Press = 364.0167
	-Volume = 10985.9613
	+ 2 0.956963 4.5409e-06
	+ 2 104.52 0.000395432
	+---------------- Step 1225000 ----- CPU = 11666.4797 (sec) ----------------
	+TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456
	+PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615
	+E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587
	+Volume = 11181.6769
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 0.956995 7.32696e-06
	- 2 104.52 0.000634344
	----------------- Step 1230000 ----- CPU = 9012.5039 (sec) ----------------
	-TotEng = -3351.6433 KinEng = 612.5883 Temp = 283.8545
	-PotEng = -3964.2316 E_bond = 2.0270 E_angle = 1.9521
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6105
	-E_coul = 27042.7045 E_long = -31777.5257 Press = 300.6189
	-Volume = 10992.6664
	+ 2 0.957026 6.66636e-06
	+ 2 104.52 0.000524252
	+---------------- Step 1230000 ----- CPU = 11714.7166 (sec) ----------------
	+TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484
	+PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508
	+E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935
	+Volume = 10906.6468
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 0.957017 6.7392e-06
	- 2 104.52 0.00042494
	----------------- Step 1235000 ----- CPU = 9049.9886 (sec) ----------------
	-TotEng = -3339.5163 KinEng = 604.6574 Temp = 280.1796
	-PotEng = -3944.1737 E_bond = 2.5009 E_angle = 2.1560
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3366
	-E_coul = 27066.0386 E_long = -31776.2057 Press = 9.3084
	-Volume = 10997.9721
	+ 2 0.956986 3.97912e-06
	+ 2 104.52 0.000425625
	+---------------- Step 1235000 ----- CPU = 11762.3487 (sec) ----------------
	+TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297
	+PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089
	+E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685
	+Volume = 10817.8543
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 0.957035 1.14566e-05
	- 2 104.52 0.000781189
	----------------- Step 1240000 ----- CPU = 9086.6852 (sec) ----------------
	-TotEng = -3310.2213 KinEng = 621.0035 Temp = 287.7539
	-PotEng = -3931.2248 E_bond = 1.9960 E_angle = 1.2494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5961
	-E_coul = 27061.8094 E_long = -31777.8757 Press = 665.4123
	-Volume = 11051.8864
	+ 2 0.95696 4.62146e-06
	+ 2 104.52 0.000474269
	+---------------- Step 1240000 ----- CPU = 11810.0761 (sec) ----------------
	+TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667
	+PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594
	+E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031
	+Volume = 11157.3839
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 0.957018 4.72952e-06
	- 2 104.52 0.000359372
	----------------- Step 1245000 ----- CPU = 9124.2832 (sec) ----------------
	-TotEng = -3281.6812 KinEng = 636.0562 Temp = 294.7288
	-PotEng = -3917.7374 E_bond = 1.3392 E_angle = 1.2514
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.3049
	-E_coul = 27170.4468 E_long = -31777.0796 Press = -1198.2937
	-Volume = 11026.3794
	+ 2 0.95694 4.88043e-06
	+ 2 104.52 0.000442675
	+---------------- Step 1245000 ----- CPU = 11857.4141 (sec) ----------------
	+TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241
	+PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326
	+E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216
	+Volume = 10792.4832
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 0.956976 1.64652e-05
	- 2 104.52 0.00113765
	----------------- Step 1250000 ----- CPU = 9162.4949 (sec) ----------------
	-TotEng = -3277.0099 KinEng = 614.2103 Temp = 284.6061
	-PotEng = -3891.2202 E_bond = 2.3067 E_angle = 1.5721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3630
	-E_coul = 27122.8094 E_long = -31779.2715 Press = 1055.1147
	-Volume = 10906.8203
	+ 2 0.957017 6.02504e-06
	+ 2 104.52 0.000754389
	+---------------- Step 1250000 ----- CPU = 11906.3097 (sec) ----------------
	+TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283
	+PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820
	+E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644
	+Volume = 11256.7024
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 0.956976 5.0749e-06
	- 2 104.52 0.000429086
	----------------- Step 1255000 ----- CPU = 9197.3619 (sec) ----------------
	-TotEng = -3314.5994 KinEng = 631.2101 Temp = 292.4833
	-PotEng = -3945.8095 E_bond = 2.9839 E_angle = 1.9866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8963
	-E_coul = 27049.8452 E_long = -31775.5215 Press = 704.9196
	-Volume = 11020.8929
	+ 2 0.956944 5.73221e-06
	+ 2 104.52 0.000512162
	+---------------- Step 1255000 ----- CPU = 11952.6051 (sec) ----------------
	+TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257
	+PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954
	+E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538
	+Volume = 10961.1943
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 0.957035 6.92241e-06
	- 2 104.52 0.000586945
	----------------- Step 1260000 ----- CPU = 9232.6798 (sec) ----------------
	-TotEng = -3285.7007 KinEng = 664.2414 Temp = 307.7890
	-PotEng = -3949.9421 E_bond = 2.6541 E_angle = 1.1814
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5653
	-E_coul = 27082.1945 E_long = -31780.5374 Press = 309.5139
	-Volume = 10708.5645
	+ 2 0.95701 4.57533e-06
	+ 2 104.52 0.000425509
	+---------------- Step 1260000 ----- CPU = 11997.8889 (sec) ----------------
	+TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262
	+PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087
	+E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052
	+Volume = 11371.4725
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 0.957006 1.03946e-05
	- 2 104.52 0.000702051
	----------------- Step 1265000 ----- CPU = 9268.1928 (sec) ----------------
	-TotEng = -3329.4148 KinEng = 642.5264 Temp = 297.7269
	-PotEng = -3971.9411 E_bond = 2.0170 E_angle = 1.4960
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8434
	-E_coul = 27034.2522 E_long = -31780.5497 Press = 616.3274
	-Volume = 10874.9939
	+ 2 0.957038 5.37716e-06
	+ 2 104.52 0.000444214
	+---------------- Step 1265000 ----- CPU = 12042.4379 (sec) ----------------
	+TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710
	+PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994
	+E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877
	+Volume = 11038.4773
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 0.956979 5.3085e-06
	- 2 104.52 0.000393619
	----------------- Step 1270000 ----- CPU = 9302.9882 (sec) ----------------
	-TotEng = -3301.7801 KinEng = 672.0425 Temp = 311.4038
	-PotEng = -3973.8226 E_bond = 1.3581 E_angle = 2.1226
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0798
	-E_coul = 27018.0267 E_long = -31775.4098 Press = 316.1581
	-Volume = 11111.8679
	+ 2 0.957036 5.30035e-06
	+ 2 104.52 0.000432439
	+---------------- Step 1270000 ----- CPU = 12087.6864 (sec) ----------------
	+TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723
	+PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916
	+E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757
	+Volume = 11042.6669
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 0.956958 9.41844e-06
	- 2 104.52 0.000886032
	----------------- Step 1275000 ----- CPU = 9338.4597 (sec) ----------------
	-TotEng = -3363.3773 KinEng = 668.6537 Temp = 309.8335
	-PotEng = -4032.0310 E_bond = 0.8389 E_angle = 1.4900
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0113
	-E_coul = 26969.4933 E_long = -31777.8644 Press = 195.8833
	-Volume = 10849.9342
	+ 2 0.956996 1.08694e-05
	+ 2 104.52 0.00150776
	+---------------- Step 1275000 ----- CPU = 12132.1298 (sec) ----------------
	+TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763
	+PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290
	+E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711
	+Volume = 10948.6278
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 0.957026 9.69516e-06
	- 2 104.52 0.000735339
	----------------- Step 1280000 ----- CPU = 9375.8480 (sec) ----------------
	-TotEng = -3298.5728 KinEng = 630.8016 Temp = 292.2940
	-PotEng = -3929.3744 E_bond = 1.2893 E_angle = 1.4895
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1183
	-E_coul = 27076.8966 E_long = -31779.1681 Press = 404.4133
	-Volume = 11031.6108
	+ 2 0.957037 6.61675e-06
	+ 2 104.52 0.000608636
	+---------------- Step 1280000 ----- CPU = 12178.5660 (sec) ----------------
	+TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814
	+PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021
	+E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233
	+Volume = 10976.7046
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 0.957061 7.39918e-06
	- 2 104.52 0.000843903
	----------------- Step 1285000 ----- CPU = 9413.3411 (sec) ----------------
	-TotEng = -3352.8843 KinEng = 629.8271 Temp = 291.8425
	-PotEng = -3982.7114 E_bond = 0.8563 E_angle = 2.3585
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4748
	-E_coul = 27064.4703 E_long = -31778.8714 Press = -401.7517
	-Volume = 10775.2419
	+ 2 0.957029 8.66155e-06
	+ 2 104.52 0.000706229
	+---------------- Step 1285000 ----- CPU = 12225.3534 (sec) ----------------
	+TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787
	+PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833
	+E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767
	+Volume = 10819.8678
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 0.957001 6.97869e-06
	- 2 104.52 0.000434787
	----------------- Step 1290000 ----- CPU = 9451.1047 (sec) ----------------
	-TotEng = -3321.4999 KinEng = 650.5350 Temp = 301.4379
	-PotEng = -3972.0349 E_bond = 1.4935 E_angle = 0.6509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1258
	-E_coul = 27039.8775 E_long = -31779.1825 Press = 198.0743
	-Volume = 10938.3497
	+ 2 0.956993 5.46954e-06
	+ 2 104.52 0.000460244
	+---------------- Step 1290000 ----- CPU = 12273.5787 (sec) ----------------
	+TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241
	+PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821
	+E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457
	+Volume = 10906.5445
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 0.956973 4.95558e-06
	- 2 104.52 0.000419218
	----------------- Step 1295000 ----- CPU = 9488.1127 (sec) ----------------
	-TotEng = -3310.4760 KinEng = 640.2206 Temp = 296.6585
	-PotEng = -3950.6967 E_bond = 1.4063 E_angle = 0.7616
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9913
	-E_coul = 27059.0540 E_long = -31780.9099 Press = 207.0384
	-Volume = 11144.5024
	+ 2 0.956983 8.85868e-06
	+ 2 104.52 0.000633305
	+---------------- Step 1295000 ----- CPU = 12320.9886 (sec) ----------------
	+TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535
	+PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610
	+E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563
	+Volume = 11071.1634
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 0.956999 1.07536e-05
	- 2 104.52 0.000897426
	----------------- Step 1300000 ----- CPU = 9525.6464 (sec) ----------------
	-TotEng = -3341.7492 KinEng = 659.7174 Temp = 305.6927
	-PotEng = -4001.4665 E_bond = 0.8383 E_angle = 0.6777
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4815
	-E_coul = 27011.8945 E_long = -31778.3586 Press = -131.8356
	-Volume = 11078.7730
	+ 2 0.957037 4.23642e-06
	+ 2 104.52 0.000436968
	+---------------- Step 1300000 ----- CPU = 12369.1463 (sec) ----------------
	+TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249
	+PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330
	+E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985
	+Volume = 10687.2292
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 0.956966 7.57349e-06
	- 2 104.52 0.000645196
	----------------- Step 1305000 ----- CPU = 9563.5597 (sec) ----------------
	-TotEng = -3354.3136 KinEng = 650.2690 Temp = 301.3146
	-PotEng = -4004.5826 E_bond = 1.6239 E_angle = 1.7256
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4212
	-E_coul = 27014.6958 E_long = -31779.0491 Press = -239.0351
	-Volume = 10931.7368
	+ 2 0.957025 8.73389e-06
	+ 2 104.52 0.000523504
	+---------------- Step 1305000 ----- CPU = 12416.6739 (sec) ----------------
	+TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883
	+PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914
	+E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925
	+Volume = 10826.1367
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 0.95704 1.14254e-05
	- 2 104.52 0.00160632
	----------------- Step 1310000 ----- CPU = 9600.3388 (sec) ----------------
	-TotEng = -3262.0088 KinEng = 660.0662 Temp = 305.8543
	-PotEng = -3922.0750 E_bond = 0.6475 E_angle = 0.6389
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1074
	-E_coul = 27121.5452 E_long = -31780.0139 Press = -332.9019
	-Volume = 11230.6941
	+ 2 0.957019 5.45085e-06
	+ 2 104.52 0.000385284
	+---------------- Step 1310000 ----- CPU = 12463.0891 (sec) ----------------
	+TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688
	+PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059
	+E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491
	+Volume = 11182.4002
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 0.956957 1.01071e-05
	- 2 104.52 0.000686048
	----------------- Step 1315000 ----- CPU = 9637.1481 (sec) ----------------
	-TotEng = -3302.2000 KinEng = 662.7274 Temp = 307.0874
	-PotEng = -3964.9274 E_bond = 0.6258 E_angle = 0.7063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1350
	-E_coul = 27091.8865 E_long = -31777.2810 Press = -412.4666
	-Volume = 10888.6491
	+ 2 0.956987 6.34973e-06
	+ 2 104.52 0.000666287
	+---------------- Step 1315000 ----- CPU = 12510.2977 (sec) ----------------
	+TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908
	+PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140
	+E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778
	+Volume = 10683.2183
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 0.956983 8.37412e-06
	- 2 104.52 0.000738638
	----------------- Step 1320000 ----- CPU = 9675.2831 (sec) ----------------
	-TotEng = -3277.0617 KinEng = 642.5276 Temp = 297.7275
	-PotEng = -3919.5893 E_bond = 0.7480 E_angle = 0.9400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3490
	-E_coul = 27144.5582 E_long = -31778.1843 Press = -355.8482
	-Volume = 10943.4723
	+ 2 0.956996 8.44592e-06
	+ 2 104.52 0.000813971
	+---------------- Step 1320000 ----- CPU = 12558.8225 (sec) ----------------
	+TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199
	+PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623
	+E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660
	+Volume = 10832.6919
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 0.956989 5.72322e-06
	- 2 104.52 0.000422744
	----------------- Step 1325000 ----- CPU = 9712.3566 (sec) ----------------
	-TotEng = -3330.4794 KinEng = 625.3888 Temp = 289.7859
	-PotEng = -3955.8682 E_bond = 0.5229 E_angle = 1.0541
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7330
	-E_coul = 27045.4554 E_long = -31776.6336 Press = 719.1988
	-Volume = 10965.4607
	+ 2 0.957023 8.05827e-06
	+ 2 104.52 0.000442147
	+---------------- Step 1325000 ----- CPU = 12606.5548 (sec) ----------------
	+TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565
	+PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749
	+E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392
	+Volume = 10899.8909
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 0.957049 5.60489e-06
	- 2 104.52 0.000486643
	----------------- Step 1330000 ----- CPU = 9749.9959 (sec) ----------------
	-TotEng = -3334.2805 KinEng = 604.6417 Temp = 280.1723
	-PotEng = -3938.9223 E_bond = 1.4919 E_angle = 1.5990
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6816
	-E_coul = 27051.1007 E_long = -31777.7955 Press = 835.5853
	-Volume = 10926.9311
	+ 2 0.956998 1.3782e-05
	+ 2 104.52 0.00152939
	+---------------- Step 1330000 ----- CPU = 12655.0953 (sec) ----------------
	+TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922
	+PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184
	+E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960
	+Volume = 10836.2199
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 0.956983 5.02413e-06
	- 2 104.52 0.000453914
	----------------- Step 1335000 ----- CPU = 9786.9658 (sec) ----------------
	-TotEng = -3315.9380 KinEng = 680.0055 Temp = 315.0936
	-PotEng = -3995.9434 E_bond = 0.6809 E_angle = 2.7212
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.0148
	-E_coul = 26952.8596 E_long = -31778.2199 Press = 1850.0922
	-Volume = 10742.0782
	+ 2 0.957009 5.90827e-06
	+ 2 104.52 0.00066131
	+---------------- Step 1335000 ----- CPU = 12703.9508 (sec) ----------------
	+TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981
	+PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723
	+E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236
	+Volume = 10955.3027
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 0.957041 7.40823e-06
	- 2 104.52 0.000564372
	----------------- Step 1340000 ----- CPU = 9824.3082 (sec) ----------------
	-TotEng = -3297.5036 KinEng = 651.0128 Temp = 301.6592
	-PotEng = -3948.5164 E_bond = 0.0934 E_angle = 1.0011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7424
	-E_coul = 27089.3874 E_long = -31778.7408 Press = -363.7785
	-Volume = 11234.7941
	+ 2 0.956998 4.46734e-06
	+ 2 104.52 0.000399413
	+---------------- Step 1340000 ----- CPU = 12751.7119 (sec) ----------------
	+TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896
	+PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453
	+E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643
	+Volume = 10955.1647
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 0.957076 8.15725e-06
	- 2 104.52 0.000537353
	----------------- Step 1345000 ----- CPU = 9861.6903 (sec) ----------------
	-TotEng = -3320.6854 KinEng = 631.4445 Temp = 292.5919
	-PotEng = -3952.1300 E_bond = 1.2046 E_angle = 1.7833
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7100
	-E_coul = 27022.5038 E_long = -31777.3316 Press = 688.7088
	-Volume = 11181.3941
	+ 2 0.957032 5.74289e-06
	+ 2 104.52 0.000572858
	+---------------- Step 1345000 ----- CPU = 12800.5867 (sec) ----------------
	+TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744
	+PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113
	+E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397
	+Volume = 10870.4217
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 0.957035 6.30215e-06
	- 2 104.52 0.000699123
	----------------- Step 1350000 ----- CPU = 9898.7853 (sec) ----------------
	-TotEng = -3308.7462 KinEng = 626.1981 Temp = 290.1609
	-PotEng = -3934.9443 E_bond = 1.8371 E_angle = 1.3127
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0791
	-E_coul = 27131.6561 E_long = -31779.8293 Press = -752.8979
	-Volume = 11128.7404
	+ 2 0.957015 1.057e-05
	+ 2 104.52 0.00131278
	+---------------- Step 1350000 ----- CPU = 12849.1084 (sec) ----------------
	+TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354
	+PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076
	+E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715
	+Volume = 10987.2411
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 0.956964 3.9744e-06
	- 2 104.52 0.000409645
	----------------- Step 1355000 ----- CPU = 9935.9231 (sec) ----------------
	-TotEng = -3319.7792 KinEng = 658.7957 Temp = 305.2656
	-PotEng = -3978.5749 E_bond = 1.4559 E_angle = 1.4849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6843
	-E_coul = 27033.0521 E_long = -31778.2521 Press = 199.1106
	-Volume = 10942.1382
	+ 2 0.957021 6.52641e-06
	+ 2 104.52 0.000556518
	+---------------- Step 1355000 ----- CPU = 12897.8150 (sec) ----------------
	+TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118
	+PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674
	+E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810
	+Volume = 11306.7495
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 0.956963 7.14905e-06
	- 2 104.52 0.000595199
	----------------- Step 1360000 ----- CPU = 9973.5682 (sec) ----------------
	-TotEng = -3256.5470 KinEng = 676.9979 Temp = 313.7000
	-PotEng = -3933.5449 E_bond = 1.8403 E_angle = 0.6920
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7981
	-E_coul = 27105.0027 E_long = -31779.8780 Press = 546.4159
	-Volume = 10715.8167
	+ 2 0.956983 7.37077e-06
	+ 2 104.52 0.000632053
	+---------------- Step 1360000 ----- CPU = 12947.5874 (sec) ----------------
	+TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642
	+PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058
	+E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716
	+Volume = 10943.1142
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 0.957024 1.4921e-05
	- 2 104.52 0.00163427
	----------------- Step 1365000 ----- CPU = 10010.4257 (sec) ----------------
	-TotEng = -3293.0694 KinEng = 629.8834 Temp = 291.8685
	-PotEng = -3922.9527 E_bond = 1.4070 E_angle = 2.6170
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4136
	-E_coul = 27124.5288 E_long = -31775.9191 Press = -44.2977
	-Volume = 10873.1960
	+ 2 0.956951 8.49816e-06
	+ 2 104.52 0.000560437
	+---------------- Step 1365000 ----- CPU = 12996.0102 (sec) ----------------
	+TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188
	+PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075
	+E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840
	+Volume = 10670.0230
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 0.957026 9.79919e-06
	- 2 104.52 0.000773351
	----------------- Step 1370000 ----- CPU = 10047.7975 (sec) ----------------
	-TotEng = -3308.2779 KinEng = 619.2408 Temp = 286.9371
	-PotEng = -3927.5187 E_bond = 0.8759 E_angle = 1.1676
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6835
	-E_coul = 27123.0957 E_long = -31779.3414 Press = -113.5020
	-Volume = 11000.1192
	+ 2 0.956994 8.62122e-06
	+ 2 104.52 0.000632004
	+---------------- Step 1370000 ----- CPU = 13043.7974 (sec) ----------------
	+TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252
	+PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088
	+E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372
	+Volume = 10906.7120
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 0.956969 8.89552e-06
	- 2 104.52 0.000558523
	----------------- Step 1375000 ----- CPU = 10085.9521 (sec) ----------------
	-TotEng = -3259.2810 KinEng = 626.7517 Temp = 290.4174
	-PotEng = -3886.0327 E_bond = 1.6942 E_angle = 1.1068
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7064
	-E_coul = 27131.1397 E_long = -31771.6797 Press = 673.9235
	-Volume = 11007.9729
	+ 2 0.956982 1.15041e-05
	+ 2 104.52 0.000943201
	+---------------- Step 1375000 ----- CPU = 13091.8964 (sec) ----------------
	+TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821
	+PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437
	+E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950
	+Volume = 10883.4704
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 0.957029 5.89316e-06
	- 2 104.52 0.000503975
	----------------- Step 1380000 ----- CPU = 10121.4511 (sec) ----------------
	-TotEng = -3332.2681 KinEng = 625.0822 Temp = 289.6438
	-PotEng = -3957.3503 E_bond = 0.5978 E_angle = 1.8972
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8653
	-E_coul = 27017.8138 E_long = -31779.5245 Press = 1477.4059
	-Volume = 10837.3874
	+ 2 0.956988 5.99396e-06
	+ 2 104.52 0.000439259
	+---------------- Step 1380000 ----- CPU = 13137.3150 (sec) ----------------
	+TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655
	+PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271
	+E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878
	+Volume = 10947.4042
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 0.95696 1.17221e-05
	- 2 104.52 0.00111605
	----------------- Step 1385000 ----- CPU = 10155.9662 (sec) ----------------
	-TotEng = -3267.4407 KinEng = 659.9039 Temp = 305.7791
	-PotEng = -3927.3446 E_bond = 1.1503 E_angle = 1.3396
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1449
	-E_coul = 27141.4556 E_long = -31775.4349 Press = -626.1445
	-Volume = 10901.4148
	+ 2 0.957007 1.03743e-05
	+ 2 104.52 0.000636051
	+---------------- Step 1385000 ----- CPU = 13183.1583 (sec) ----------------
	+TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144
	+PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716
	+E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407
	+Volume = 11049.4549
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 0.957005 7.65642e-06
	- 2 104.52 0.000635988
	----------------- Step 1390000 ----- CPU = 10191.3044 (sec) ----------------
	-TotEng = -3309.4721 KinEng = 671.3369 Temp = 311.0768
	-PotEng = -3980.8090 E_bond = 1.8213 E_angle = 1.2284
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0733
	-E_coul = 27016.1941 E_long = -31780.1260 Press = 966.0559
	-Volume = 10772.8237
	+ 2 0.957 1.10418e-05
	+ 2 104.52 0.000730366
	+---------------- Step 1390000 ----- CPU = 13229.0603 (sec) ----------------
	+TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625
	+PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495
	+E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794
	+Volume = 10891.8476
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 0.95698 1.77368e-05
	- 2 104.52 0.00106774
	----------------- Step 1395000 ----- CPU = 10225.6019 (sec) ----------------
	-TotEng = -3306.9229 KinEng = 643.5961 Temp = 298.2226
	-PotEng = -3950.5190 E_bond = 0.7419 E_angle = 1.6883
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7226
	-E_coul = 27070.9812 E_long = -31775.6531 Press = 43.4200
	-Volume = 11088.2818
	+ 2 0.956949 6.05019e-06
	+ 2 104.52 0.000505654
	+---------------- Step 1395000 ----- CPU = 13274.6397 (sec) ----------------
	+TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231
	+PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354
	+E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808
	+Volume = 11421.9651
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 0.956965 1.30461e-05
	- 2 104.52 0.00115277
	----------------- Step 1400000 ----- CPU = 10260.3712 (sec) ----------------
	-TotEng = -3335.5235 KinEng = 632.7002 Temp = 293.1737
	-PotEng = -3968.2236 E_bond = 0.7474 E_angle = 1.1781
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4661
	-E_coul = 27050.9009 E_long = -31780.5162 Press = -64.1408
	-Volume = 11025.8693
	+ 2 0.957023 4.84885e-06
	+ 2 104.52 0.00036711
	+---------------- Step 1400000 ----- CPU = 13320.0490 (sec) ----------------
	+TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405
	+PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939
	+E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268
	+Volume = 11034.1759
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 0.956948 7.38812e-06
	- 2 104.52 0.000846899
	----------------- Step 1405000 ----- CPU = 10296.3069 (sec) ----------------
	-TotEng = -3311.6618 KinEng = 675.3991 Temp = 312.9591
	-PotEng = -3987.0609 E_bond = 1.5103 E_angle = 0.9833
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4807
	-E_coul = 27037.7460 E_long = -31776.7812 Press = 47.5716
	-Volume = 10805.3997
	+ 2 0.956996 1.04516e-05
	+ 2 104.52 0.000968104
	+---------------- Step 1405000 ----- CPU = 13369.3357 (sec) ----------------
	+TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148
	+PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532
	+E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259
	+Volume = 11109.7193
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 0.956955 8.34228e-06
	- 2 104.52 0.000593656
	----------------- Step 1410000 ----- CPU = 10334.3998 (sec) ----------------
	-TotEng = -3213.5544 KinEng = 657.0603 Temp = 304.4615
	-PotEng = -3870.6147 E_bond = 2.7162 E_angle = 2.3896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1325
	-E_coul = 27157.1344 E_long = -31776.9874 Press = 429.1131
	-Volume = 11021.7584
	+ 2 0.957004 8.00891e-06
	+ 2 104.52 0.000517934
	+---------------- Step 1410000 ----- CPU = 13417.6534 (sec) ----------------
	+TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867
	+PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566
	+E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110
	+Volume = 11025.0193
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 0.956991 4.65468e-06
	- 2 104.52 0.000441267
	----------------- Step 1415000 ----- CPU = 10370.9468 (sec) ----------------
	-TotEng = -3318.5567 KinEng = 617.9026 Temp = 286.3170
	-PotEng = -3936.4593 E_bond = 0.9828 E_angle = 2.5550
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5781
	-E_coul = 27108.5983 E_long = -31781.1735 Press = -92.9953
	-Volume = 10811.6062
	+ 2 0.957006 6.74794e-06
	+ 2 104.52 0.000586623
	+---------------- Step 1415000 ----- CPU = 13465.6681 (sec) ----------------
	+TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635
	+PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999
	+E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324
	+Volume = 11048.8615
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 0.957067 6.93062e-06
	- 2 104.52 0.000594993
	----------------- Step 1420000 ----- CPU = 10407.4535 (sec) ----------------
	-TotEng = -3336.7471 KinEng = 655.0936 Temp = 303.5502
	-PotEng = -3991.8407 E_bond = 1.4767 E_angle = 3.2859
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2958
	-E_coul = 27007.2864 E_long = -31778.1854 Press = 159.0851
	-Volume = 11177.9062
	+ 2 0.957016 6.61152e-06
	+ 2 104.52 0.000459097
	+---------------- Step 1420000 ----- CPU = 13512.9261 (sec) ----------------
	+TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745
	+PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492
	+E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925
	+Volume = 10858.0656
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 0.956986 6.48656e-06
	- 2 104.52 0.000516323
	----------------- Step 1425000 ----- CPU = 10445.1811 (sec) ----------------
	-TotEng = -3314.1069 KinEng = 653.1144 Temp = 302.6331
	-PotEng = -3967.2213 E_bond = 1.3768 E_angle = 3.2719
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2294
	-E_coul = 27010.6045 E_long = -31779.7039 Press = 956.8550
	-Volume = 10833.1265
	+ 2 0.957018 5.85763e-06
	+ 2 104.52 0.000482381
	+---------------- Step 1425000 ----- CPU = 13560.0186 (sec) ----------------
	+TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595
	+PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360
	+E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918
	+Volume = 10875.3865
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 0.956999 4.42781e-06
	- 2 104.52 0.000449565
	----------------- Step 1430000 ----- CPU = 10482.2267 (sec) ----------------
	-TotEng = -3335.4713 KinEng = 674.0091 Temp = 312.3150
	-PotEng = -4009.4804 E_bond = 1.2352 E_angle = 0.5337
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0627
	-E_coul = 27023.0331 E_long = -31778.3452 Press = -392.1270
	-Volume = 10913.5310
	+ 2 0.956996 4.79109e-06
	+ 2 104.52 0.000416504
	+---------------- Step 1430000 ----- CPU = 13608.3272 (sec) ----------------
	+TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715
	+PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084
	+E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192
	+Volume = 11148.9424
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 0.95695 6.83984e-06
	- 2 104.52 0.000509901
	----------------- Step 1435000 ----- CPU = 10518.3227 (sec) ----------------
	-TotEng = -3350.2906 KinEng = 620.1696 Temp = 287.3675
	-PotEng = -3970.4603 E_bond = 1.6319 E_angle = 3.2124
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5381
	-E_coul = 27046.6690 E_long = -31780.5117 Press = -78.4470
	-Volume = 10834.2321
	+ 2 0.957078 1.03992e-05
	+ 2 104.52 0.000703425
	+---------------- Step 1435000 ----- CPU = 13657.4134 (sec) ----------------
	+TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568
	+PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152
	+E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621
	+Volume = 10974.8958
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 0.956943 4.57596e-06
	- 2 104.52 0.000406574
	----------------- Step 1440000 ----- CPU = 10554.9624 (sec) ----------------
	-TotEng = -3293.7590 KinEng = 647.6003 Temp = 300.0780
	-PotEng = -3941.3592 E_bond = 1.5199 E_angle = 1.7007
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1303
	-E_coul = 27086.6527 E_long = -31779.3628 Press = 546.6109
	-Volume = 10818.5008
	+ 2 0.956948 1.4722e-05
	+ 2 104.52 0.00106221
	+---------------- Step 1440000 ----- CPU = 13705.9287 (sec) ----------------
	+TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224
	+PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778
	+E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325
	+Volume = 10935.5892
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 0.956997 8.81869e-06
	- 2 104.52 0.000687364
	----------------- Step 1445000 ----- CPU = 10591.6148 (sec) ----------------
	-TotEng = -3288.7978 KinEng = 631.5191 Temp = 292.6265
	-PotEng = -3920.3169 E_bond = 0.4693 E_angle = 0.9652
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8867
	-E_coul = 27120.0034 E_long = -31776.6416 Press = -378.7827
	-Volume = 11241.1108
	+ 2 0.956988 1.78538e-05
	+ 2 104.52 0.00157224
	+---------------- Step 1445000 ----- CPU = 13753.8651 (sec) ----------------
	+TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728
	+PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389
	+E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276
	+Volume = 10895.7755
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 0.957008 5.1021e-06
	- 2 104.52 0.000377173
	----------------- Step 1450000 ----- CPU = 10628.7420 (sec) ----------------
	-TotEng = -3277.6781 KinEng = 667.2073 Temp = 309.1633
	-PotEng = -3944.8854 E_bond = 1.3780 E_angle = 0.9003
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2229
	-E_coul = 27085.7886 E_long = -31778.1753 Press = 156.0395
	-Volume = 10993.9579
	+ 2 0.95696 6.22717e-06
	+ 2 104.52 0.000446027
	+---------------- Step 1450000 ----- CPU = 13802.7750 (sec) ----------------
	+TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548
	+PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651
	+E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760
	+Volume = 10833.5566
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 0.957014 5.35183e-06
	- 2 104.52 0.000468554
	----------------- Step 1455000 ----- CPU = 10666.0771 (sec) ----------------
	-TotEng = -3324.5814 KinEng = 636.2342 Temp = 294.8113
	-PotEng = -3960.8157 E_bond = 1.0824 E_angle = 0.9018
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6987
	-E_coul = 27067.4330 E_long = -31776.9317 Press = -7.5044
	-Volume = 11143.5289
	+ 2 0.957035 1.11316e-05
	+ 2 104.52 0.000886566
	+---------------- Step 1455000 ----- CPU = 13851.5325 (sec) ----------------
	+TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116
	+PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996
	+E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357
	+Volume = 10801.2482
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 0.956966 1.40344e-05
	- 2 104.52 0.000894336
	----------------- Step 1460000 ----- CPU = 10703.0099 (sec) ----------------
	-TotEng = -3293.1586 KinEng = 639.2353 Temp = 296.2019
	-PotEng = -3932.3939 E_bond = 0.7648 E_angle = 1.8632
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8160
	-E_coul = 27093.1978 E_long = -31779.0356 Press = 116.0358
	-Volume = 11244.6621
	+ 2 0.95699 1.17627e-05
	+ 2 104.52 0.000980312
	+---------------- Step 1460000 ----- CPU = 13899.2567 (sec) ----------------
	+TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675
	+PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166
	+E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280
	+Volume = 11205.6014
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 0.956997 4.70243e-06
	- 2 104.52 0.000391245
	----------------- Step 1465000 ----- CPU = 10739.8624 (sec) ----------------
	-TotEng = -3223.7302 KinEng = 651.2173 Temp = 301.7540
	-PotEng = -3874.9475 E_bond = 1.1628 E_angle = 0.6834
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6417
	-E_coul = 27191.9820 E_long = -31778.4174 Press = -274.8066
	-Volume = 11224.2735
	+ 2 0.957028 8.3649e-06
	+ 2 104.52 0.000701262
	+---------------- Step 1465000 ----- CPU = 13945.5898 (sec) ----------------
	+TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871
	+PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648
	+E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303
	+Volume = 11170.9003
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 0.956997 7.89633e-06
	- 2 104.52 0.000581972
	----------------- Step 1470000 ----- CPU = 10777.0332 (sec) ----------------
	-TotEng = -3247.7737 KinEng = 638.2910 Temp = 295.7644
	-PotEng = -3886.0648 E_bond = 1.3381 E_angle = 0.7619
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0824
	-E_coul = 27202.0810 E_long = -31778.3281 Press = -930.4413
	-Volume = 11322.0128
	+ 2 0.956998 1.34503e-05
	+ 2 104.52 0.000957569
	+---------------- Step 1470000 ----- CPU = 13992.5648 (sec) ----------------
	+TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223
	+PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803
	+E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519
	+Volume = 11025.3434
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 0.956989 7.48161e-06
	- 2 104.52 0.000578235
	----------------- Step 1475000 ----- CPU = 10815.9673 (sec) ----------------
	-TotEng = -3241.3003 KinEng = 672.0101 Temp = 311.3888
	-PotEng = -3913.3104 E_bond = 0.9001 E_angle = 3.2387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2187
	-E_coul = 27120.6617 E_long = -31777.3294 Press = 371.2549
	-Volume = 10950.1316
	+ 2 0.956986 1.13266e-05
	+ 2 104.52 0.000610866
	+---------------- Step 1475000 ----- CPU = 14039.5882 (sec) ----------------
	+TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028
	+PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622
	+E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627
	+Volume = 11000.5972
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 0.957022 6.551e-06
	- 2 104.52 0.000530746
	----------------- Step 1480000 ----- CPU = 10853.6554 (sec) ----------------
	-TotEng = -3338.9513 KinEng = 632.0305 Temp = 292.8634
	-PotEng = -3970.9817 E_bond = 0.7587 E_angle = 1.6284
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5612
	-E_coul = 27037.8340 E_long = -31775.7641 Press = 176.8820
	-Volume = 11023.1929
	+ 2 0.956997 1.27345e-05
	+ 2 104.52 0.00109063
	+---------------- Step 1480000 ----- CPU = 14086.5212 (sec) ----------------
	+TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443
	+PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608
	+E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649
	+Volume = 11124.5535
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 0.957016 4.90312e-06
	- 2 104.52 0.000411922
	----------------- Step 1485000 ----- CPU = 10891.5055 (sec) ----------------
	-TotEng = -3249.2405 KinEng = 664.1345 Temp = 307.7395
	-PotEng = -3913.3750 E_bond = 0.7955 E_angle = 1.3607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9308
	-E_coul = 27128.1808 E_long = -31776.6428 Press = 649.8343
	-Volume = 10675.4641
	+ 2 0.957056 6.34496e-06
	+ 2 104.52 0.00046804
	+---------------- Step 1485000 ----- CPU = 14134.5574 (sec) ----------------
	+TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125
	+PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380
	+E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586
	+Volume = 10933.5340
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 0.957029 4.73209e-06
	- 2 104.52 0.000387148
	----------------- Step 1490000 ----- CPU = 10928.7940 (sec) ----------------
	-TotEng = -3317.7448 KinEng = 614.4130 Temp = 284.7000
	-PotEng = -3932.1577 E_bond = 1.1411 E_angle = 2.4694
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6903
	-E_coul = 27118.5008 E_long = -31776.9593 Press = -90.0038
	-Volume = 10811.6212
	+ 2 0.957011 4.69894e-06
	+ 2 104.52 0.000371088
	+---------------- Step 1490000 ----- CPU = 14181.9232 (sec) ----------------
	+TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303
	+PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133
	+E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370
	+Volume = 10943.1547
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 0.95698 6.00993e-06
	- 2 104.52 0.000467397
	----------------- Step 1495000 ----- CPU = 10965.5351 (sec) ----------------
	-TotEng = -3294.9771 KinEng = 657.8914 Temp = 304.8466
	-PotEng = -3952.8685 E_bond = 1.3187 E_angle = 2.7338
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4156
	-E_coul = 27105.4207 E_long = -31778.7572 Press = -626.5130
	-Volume = 10922.8111
	+ 2 0.957022 5.98789e-06
	+ 2 104.52 0.000538926
	+---------------- Step 1495000 ----- CPU = 14231.1188 (sec) ----------------
	+TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721
	+PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263
	+E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874
	+Volume = 10976.7836
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 0.957001 5.14981e-06
	- 2 104.52 0.000482058
	----------------- Step 1500000 ----- CPU = 11002.0842 (sec) ----------------
	-TotEng = -3312.5488 KinEng = 658.1329 Temp = 304.9585
	-PotEng = -3970.6817 E_bond = 0.6541 E_angle = 0.8574
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2776
	-E_coul = 27067.5443 E_long = -31781.0151 Press = -185.2395
	-Volume = 10930.7069
	+ 2 0.956932 1.32181e-05
	+ 2 104.52 0.000585787
	+---------------- Step 1500000 ----- CPU = 14278.8429 (sec) ----------------
	+TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596
	+PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850
	+E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007
	+Volume = 11412.5386
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 0.956966 4.99721e-06
	- 2 104.52 0.000385692
	----------------- Step 1505000 ----- CPU = 11036.9815 (sec) ----------------
	-TotEng = -3264.4176 KinEng = 651.0281 Temp = 301.6664
	-PotEng = -3915.4457 E_bond = 2.5147 E_angle = 0.9916
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1474
	-E_coul = 27155.7009 E_long = -31776.8002 Press = 131.1104
	-Volume = 10745.7915
	+ 2 0.957034 5.01741e-06
	+ 2 104.52 0.000368283
	+---------------- Step 1505000 ----- CPU = 14324.2594 (sec) ----------------
	+TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558
	+PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077
	+E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383
	+Volume = 10924.2586
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 0.956982 6.16468e-06
	- 2 104.52 0.000516333
	----------------- Step 1510000 ----- CPU = 11071.6120 (sec) ----------------
	-TotEng = -3238.7170 KinEng = 633.9772 Temp = 293.7655
	-PotEng = -3872.6941 E_bond = 1.8213 E_angle = 1.4873
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.3136
	-E_coul = 27236.2532 E_long = -31777.5696 Press = -928.3740
	-Volume = 10929.2912
	+ 2 0.95699 1.21524e-05
	+ 2 104.52 0.000894232
	+---------------- Step 1510000 ----- CPU = 14369.3617 (sec) ----------------
	+TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659
	+PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236
	+E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770
	+Volume = 10930.0818
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 0.956984 6.57891e-06
	- 2 104.52 0.000693705
	----------------- Step 1515000 ----- CPU = 11106.3218 (sec) ----------------
	-TotEng = -3295.9739 KinEng = 629.5823 Temp = 291.7290
	-PotEng = -3925.5562 E_bond = 0.9347 E_angle = 1.8132
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4855
	-E_coul = 27108.0324 E_long = -31778.8220 Press = 54.1762
	-Volume = 11003.0175
	+ 2 0.956963 8.05762e-06
	+ 2 104.52 0.000619499
	+---------------- Step 1515000 ----- CPU = 14414.9548 (sec) ----------------
	+TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802
	+PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503
	+E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591
	+Volume = 11031.8452
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 0.956983 1.4604e-05
	- 2 104.52 0.00104811
	----------------- Step 1520000 ----- CPU = 11141.7270 (sec) ----------------
	-TotEng = -3235.3752 KinEng = 655.1909 Temp = 303.5953
	-PotEng = -3890.5661 E_bond = 0.8451 E_angle = 2.2294
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6987
	-E_coul = 27120.9610 E_long = -31775.3002 Press = 872.5551
	-Volume = 11060.0528
	+ 2 0.957006 1.5207e-05
	+ 2 104.52 0.0010625
	+---------------- Step 1520000 ----- CPU = 14460.8458 (sec) ----------------
	+TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642
	+PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258
	+E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418
	+Volume = 10839.5858
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 0.956986 8.12503e-06
	- 2 104.52 0.000670363
	----------------- Step 1525000 ----- CPU = 11176.2990 (sec) ----------------
	-TotEng = -3347.7632 KinEng = 639.5507 Temp = 296.3481
	-PotEng = -3987.3139 E_bond = 1.1916 E_angle = 2.1022
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.1814
	-E_coul = 26972.4347 E_long = -31781.2239 Press = 1283.3685
	-Volume = 10901.6381
	+ 2 0.957047 5.17659e-06
	+ 2 104.52 0.00040458
	+---------------- Step 1525000 ----- CPU = 14506.1434 (sec) ----------------
	+TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758
	+PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958
	+E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512
	+Volume = 11105.5653
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 0.957041 5.42566e-06
	- 2 104.52 0.000408639
	----------------- Step 1530000 ----- CPU = 11213.5444 (sec) ----------------
	-TotEng = -3213.0569 KinEng = 671.4928 Temp = 311.1490
	-PotEng = -3884.5497 E_bond = 0.6696 E_angle = 1.8161
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1819
	-E_coul = 27195.4085 E_long = -31776.6258 Press = 418.9708
	-Volume = 10662.8699
	+ 2 0.956966 5.60131e-06
	+ 2 104.52 0.00045294
	+---------------- Step 1530000 ----- CPU = 14554.3104 (sec) ----------------
	+TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138
	+PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635
	+E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650
	+Volume = 10784.0688
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 0.956939 6.32975e-06
	- 2 104.52 0.000428816
	----------------- Step 1535000 ----- CPU = 11250.9698 (sec) ----------------
	-TotEng = -3196.1485 KinEng = 671.8029 Temp = 311.2927
	-PotEng = -3867.9513 E_bond = 0.3740 E_angle = 0.5279
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7355
	-E_coul = 27245.8265 E_long = -31776.4153 Press = -818.0798
	-Volume = 11074.0736
	+ 2 0.956992 4.76594e-06
	+ 2 104.52 0.000440309
	+---------------- Step 1535000 ----- CPU = 14603.0057 (sec) ----------------
	+TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779
	+PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455
	+E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325
	+Volume = 11047.1822
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 0.957042 9.25214e-06
	- 2 104.52 0.000746035
	----------------- Step 1540000 ----- CPU = 11288.3659 (sec) ----------------
	-TotEng = -3251.1432 KinEng = 663.5713 Temp = 307.4785
	-PotEng = -3914.7144 E_bond = 0.8585 E_angle = 0.9130
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7147
	-E_coul = 27108.7968 E_long = -31779.9974 Press = 387.9143
	-Volume = 11124.2428
	+ 2 0.957053 1.25911e-05
	+ 2 104.52 0.000912047
	+---------------- Step 1540000 ----- CPU = 14651.1756 (sec) ----------------
	+TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215
	+PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743
	+E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722
	+Volume = 11047.4741
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 0.957016 4.84692e-06
	- 2 104.52 0.000380684
	----------------- Step 1545000 ----- CPU = 11326.0931 (sec) ----------------
	-TotEng = -3282.8245 KinEng = 657.8104 Temp = 304.8090
	-PotEng = -3940.6348 E_bond = 0.7668 E_angle = 1.3935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3154
	-E_coul = 27135.1237 E_long = -31777.2342 Press = -1196.4202
	-Volume = 11152.2727
	+ 2 0.957007 4.87302e-06
	+ 2 104.52 0.000429673
	+---------------- Step 1545000 ----- CPU = 14699.7350 (sec) ----------------
	+TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463
	+PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934
	+E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799
	+Volume = 11173.0456
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 0.957028 6.401e-06
	- 2 104.52 0.000542309
	----------------- Step 1550000 ----- CPU = 11363.0767 (sec) ----------------
	-TotEng = -3299.4666 KinEng = 627.6847 Temp = 290.8497
	-PotEng = -3927.1513 E_bond = 1.8067 E_angle = 2.3075
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3745
	-E_coul = 27109.4136 E_long = -31777.0536 Press = -180.7623
	-Volume = 11000.3372
	+ 2 0.956953 1.21348e-05
	+ 2 104.52 0.000967676
	+---------------- Step 1550000 ----- CPU = 14748.4859 (sec) ----------------
	+TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442
	+PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288
	+E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130
	+Volume = 11188.7769
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 0.956983 8.41546e-06
	- 2 104.52 0.000618488
	----------------- Step 1555000 ----- CPU = 11399.8633 (sec) ----------------
	-TotEng = -3345.1053 KinEng = 605.9432 Temp = 280.7754
	-PotEng = -3951.0485 E_bond = 1.1618 E_angle = 0.8065
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0958
	-E_coul = 27075.8841 E_long = -31777.9967 Press = -179.2302
	-Volume = 11042.7828
	+ 2 0.956901 1.09831e-05
	+ 2 104.52 0.000941825
	+---------------- Step 1555000 ----- CPU = 14796.2453 (sec) ----------------
	+TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335
	+PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037
	+E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004
	+Volume = 11053.6020
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 0.957033 6.32821e-06
	- 2 104.52 0.000414195
	----------------- Step 1560000 ----- CPU = 11436.3728 (sec) ----------------
	-TotEng = -3303.4729 KinEng = 637.9150 Temp = 295.5901
	-PotEng = -3941.3879 E_bond = 0.8654 E_angle = 0.6184
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4994
	-E_coul = 27099.3623 E_long = -31776.7335 Press = -112.8845
	-Volume = 10895.0877
	+ 2 0.957054 6.48204e-06
	+ 2 104.52 0.000481082
	+---------------- Step 1560000 ----- CPU = 14844.5338 (sec) ----------------
	+TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838
	+PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984
	+E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616
	+Volume = 10871.2490
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 0.957058 5.87667e-06
	- 2 104.52 0.000469446
	----------------- Step 1565000 ----- CPU = 11473.2458 (sec) ----------------
	-TotEng = -3271.4297 KinEng = 619.2769 Temp = 286.9538
	-PotEng = -3890.7066 E_bond = 1.9493 E_angle = 2.5428
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2982
	-E_coul = 27192.9962 E_long = -31779.4931 Press = -1086.3816
	-Volume = 11149.8699
	+ 2 0.956981 8.80452e-06
	+ 2 104.52 0.000608055
	+---------------- Step 1565000 ----- CPU = 14893.0776 (sec) ----------------
	+TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974
	+PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811
	+E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050
	+Volume = 10838.4612
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 0.957002 6.35319e-06
	- 2 104.52 0.000433476
	----------------- Step 1570000 ----- CPU = 11511.2451 (sec) ----------------
	-TotEng = -3213.6604 KinEng = 659.5878 Temp = 305.6326
	-PotEng = -3873.2481 E_bond = 0.6768 E_angle = 1.6350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.2728
	-E_coul = 27207.1198 E_long = -31776.9526 Press = 72.8338
	-Volume = 10783.5186
	+ 2 0.957008 1.6853e-05
	+ 2 104.52 0.00139448
	+---------------- Step 1570000 ----- CPU = 14941.9515 (sec) ----------------
	+TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119
	+PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619
	+E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997
	+Volume = 11075.5244
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 0.95704 6.83628e-06
	- 2 104.52 0.000510893
	----------------- Step 1575000 ----- CPU = 11548.0501 (sec) ----------------
	-TotEng = -3314.6581 KinEng = 646.2007 Temp = 299.4295
	-PotEng = -3960.8588 E_bond = 1.9391 E_angle = 1.8414
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6030
	-E_coul = 27095.0122 E_long = -31778.2545 Press = -330.4692
	-Volume = 11001.3916
	+ 2 0.957013 4.76671e-06
	+ 2 104.52 0.000545371
	+---------------- Step 1575000 ----- CPU = 14990.6845 (sec) ----------------
	+TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136
	+PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114
	+E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982
	+Volume = 11247.7230
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 0.956968 1.13846e-05
	- 2 104.52 0.00105914
	----------------- Step 1580000 ----- CPU = 11585.3626 (sec) ----------------
	-TotEng = -3302.2949 KinEng = 628.3291 Temp = 291.1483
	-PotEng = -3930.6240 E_bond = 1.4717 E_angle = 2.0621
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6578
	-E_coul = 27108.2219 E_long = -31778.0374 Press = -633.2285
	-Volume = 11207.5085
	+ 2 0.956988 4.98996e-06
	+ 2 104.52 0.000405006
	+---------------- Step 1580000 ----- CPU = 15038.2845 (sec) ----------------
	+TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932
	+PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822
	+E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094
	+Volume = 10862.5977
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 0.957042 6.02349e-06
	- 2 104.52 0.000479172
	----------------- Step 1585000 ----- CPU = 11622.0060 (sec) ----------------
	-TotEng = -3289.3709 KinEng = 628.3071 Temp = 291.1381
	-PotEng = -3917.6780 E_bond = 1.7260 E_angle = 0.9084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8886
	-E_coul = 27094.6320 E_long = -31779.8330 Press = 552.5351
	-Volume = 11078.7690
	+ 2 0.956997 4.71408e-06
	+ 2 104.52 0.000402154
	+---------------- Step 1585000 ----- CPU = 15086.9820 (sec) ----------------
	+TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138
	+PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102
	+E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123
	+Volume = 10832.1535
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 0.957022 5.82253e-06
	- 2 104.52 0.000444068
	----------------- Step 1590000 ----- CPU = 11658.5227 (sec) ----------------
	-TotEng = -3239.7453 KinEng = 644.3335 Temp = 298.5643
	-PotEng = -3884.0788 E_bond = 1.2660 E_angle = 1.6765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8260
	-E_coul = 27191.9293 E_long = -31775.7766 Press = -360.7060
	-Volume = 10982.1878
	+ 2 0.957029 1.87565e-05
	+ 2 104.52 0.00103816
	+---------------- Step 1590000 ----- CPU = 15134.5388 (sec) ----------------
	+TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430
	+PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083
	+E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663
	+Volume = 11102.0178
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 0.956971 1.32337e-05
	- 2 104.52 0.00116801
	----------------- Step 1595000 ----- CPU = 11694.8690 (sec) ----------------
	-TotEng = -3339.2576 KinEng = 590.9746 Temp = 273.8394
	-PotEng = -3930.2323 E_bond = 0.3665 E_angle = 1.2592
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8090
	-E_coul = 27120.8990 E_long = -31779.5659 Press = -220.9938
	-Volume = 10931.4625
	+ 2 0.956985 5.79824e-06
	+ 2 104.52 0.000494575
	+---------------- Step 1595000 ----- CPU = 15182.0579 (sec) ----------------
	+TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146
	+PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081
	+E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620
	+Volume = 10784.9774
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 0.956977 7.42791e-06
	- 2 104.52 0.000505047
	----------------- Step 1600000 ----- CPU = 11730.8669 (sec) ----------------
	-TotEng = -3283.4669 KinEng = 681.6177 Temp = 315.8406
	-PotEng = -3965.0846 E_bond = 0.5223 E_angle = 2.5932
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6794
	-E_coul = 27036.6353 E_long = -31778.5147 Press = -189.8678
	-Volume = 11345.5035
	+ 2 0.956956 5.66127e-06
	+ 2 104.52 0.000412935
	+---------------- Step 1600000 ----- CPU = 15229.9284 (sec) ----------------
	+TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186
	+PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687
	+E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994
	+Volume = 11146.8814
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 0.957 8.2781e-06
	- 2 104.52 0.000961209
	----------------- Step 1605000 ----- CPU = 11767.0715 (sec) ----------------
	-TotEng = -3321.7718 KinEng = 650.8627 Temp = 301.5897
	-PotEng = -3972.6345 E_bond = 1.4102 E_angle = 1.1366
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4607
	-E_coul = 27047.3486 E_long = -31777.9906 Press = 287.7051
	-Volume = 10991.6582
	+ 2 0.957041 6.75066e-06
	+ 2 104.52 0.000767291
	+---------------- Step 1605000 ----- CPU = 15279.0193 (sec) ----------------
	+TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301
	+PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265
	+E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326
	+Volume = 11085.4857
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 0.957052 1.50676e-05
	- 2 104.52 0.00115607
	----------------- Step 1610000 ----- CPU = 11804.6530 (sec) ----------------
	-TotEng = -3315.8542 KinEng = 642.1706 Temp = 297.5621
	-PotEng = -3958.0248 E_bond = 0.5736 E_angle = 0.7351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0821
	-E_coul = 27109.2685 E_long = -31778.6842 Press = -803.5953
	-Volume = 11053.5701
	+ 2 0.956983 5.06774e-06
	+ 2 104.52 0.000367679
	+---------------- Step 1610000 ----- CPU = 15326.4210 (sec) ----------------
	+TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269
	+PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343
	+E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945
	+Volume = 10921.7760
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 0.956943 5.26973e-06
	- 2 104.52 0.000469446
	----------------- Step 1615000 ----- CPU = 11841.8053 (sec) ----------------
	-TotEng = -3341.7049 KinEng = 648.3521 Temp = 300.4264
	-PotEng = -3990.0570 E_bond = 0.7582 E_angle = 0.8198
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9494
	-E_coul = 27004.4352 E_long = -31776.0195 Press = 263.9201
	-Volume = 10950.0882
	+ 2 0.956997 6.69453e-06
	+ 2 104.52 0.000427373
	+---------------- Step 1615000 ----- CPU = 15374.1503 (sec) ----------------
	+TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121
	+PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282
	+E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201
	+Volume = 10771.0058
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 0.956997 5.44603e-06
	- 2 104.52 0.000432131
	----------------- Step 1620000 ----- CPU = 11878.5659 (sec) ----------------
	-TotEng = -3275.2015 KinEng = 639.1936 Temp = 296.1826
	-PotEng = -3914.3952 E_bond = 0.8718 E_angle = 1.5295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2635
	-E_coul = 27129.9055 E_long = -31777.9655 Press = 96.7236
	-Volume = 11042.7524
	+ 2 0.956949 4.29381e-06
	+ 2 104.52 0.000451294
	+---------------- Step 1620000 ----- CPU = 15422.8911 (sec) ----------------
	+TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608
	+PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412
	+E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137
	+Volume = 10887.6404
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 0.957002 9.13503e-06
	- 2 104.52 0.000743223
	----------------- Step 1625000 ----- CPU = 11915.2960 (sec) ----------------
	-TotEng = -3305.7198 KinEng = 644.5987 Temp = 298.6872
	-PotEng = -3950.3185 E_bond = 1.1020 E_angle = 0.7477
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7911
	-E_coul = 27072.7840 E_long = -31774.7433 Press = -170.0207
	-Volume = 11071.4200
	+ 2 0.957051 4.91791e-06
	+ 2 104.52 0.000420763
	+---------------- Step 1625000 ----- CPU = 15471.5614 (sec) ----------------
	+TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401
	+PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814
	+E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423
	+Volume = 10832.3921
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 0.956969 8.79435e-06
	- 2 104.52 0.000899459
	----------------- Step 1630000 ----- CPU = 11950.2733 (sec) ----------------
	-TotEng = -3343.8391 KinEng = 629.1016 Temp = 291.5063
	-PotEng = -3972.9407 E_bond = 1.7327 E_angle = 1.4048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9452
	-E_coul = 27064.9562 E_long = -31778.9796 Press = -331.3674
	-Volume = 10968.9294
	+ 2 0.957006 1.45951e-05
	+ 2 104.52 0.000950445
	+---------------- Step 1630000 ----- CPU = 15517.6070 (sec) ----------------
	+TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228
	+PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429
	+E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383
	+Volume = 10916.0144
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 0.957005 6.21179e-06
	- 2 104.52 0.000749029
	----------------- Step 1635000 ----- CPU = 11985.7205 (sec) ----------------
	-TotEng = -3333.8144 KinEng = 646.3656 Temp = 299.5059
	-PotEng = -3980.1801 E_bond = 0.4141 E_angle = 0.4636
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9000
	-E_coul = 27057.6540 E_long = -31777.6118 Press = -380.7835
	-Volume = 10947.0354
	+ 2 0.957027 5.18881e-06
	+ 2 104.52 0.000421683
	+---------------- Step 1635000 ----- CPU = 15562.9252 (sec) ----------------
	+TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422
	+PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181
	+E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359
	+Volume = 11177.1855
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 0.95698 1.14914e-05
	- 2 104.52 0.00090186
	----------------- Step 1640000 ----- CPU = 12020.1846 (sec) ----------------
	-TotEng = -3284.8181 KinEng = 666.9590 Temp = 309.0483
	-PotEng = -3951.7772 E_bond = 0.9010 E_angle = 1.6665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4347
	-E_coul = 27106.4873 E_long = -31779.2667 Press = -218.0132
	-Volume = 10932.4639
	+ 2 0.956958 9.57335e-06
	+ 2 104.52 0.000710115
	+---------------- Step 1640000 ----- CPU = 15608.6308 (sec) ----------------
	+TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817
	+PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657
	+E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438
	+Volume = 11128.1277
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 0.956989 1.03554e-05
	- 2 104.52 0.000794484
	----------------- Step 1645000 ----- CPU = 12056.2017 (sec) ----------------
	-TotEng = -3316.6180 KinEng = 655.0614 Temp = 303.5353
	-PotEng = -3971.6794 E_bond = 0.5395 E_angle = 0.5533
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2944
	-E_coul = 27054.3866 E_long = -31777.4532 Press = 76.4959
	-Volume = 10957.5614
	+ 2 0.957004 1.17143e-05
	+ 2 104.52 0.000893225
	+---------------- Step 1645000 ----- CPU = 15653.9029 (sec) ----------------
	+TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453
	+PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309
	+E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893
	+Volume = 10822.1938
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 0.957005 6.04111e-06
	- 2 104.52 0.000631823
	----------------- Step 1650000 ----- CPU = 12091.3362 (sec) ----------------
	-TotEng = -3269.1762 KinEng = 659.0449 Temp = 305.3811
	-PotEng = -3928.2211 E_bond = 0.6936 E_angle = 1.1317
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7286
	-E_coul = 27064.3104 E_long = -31776.0855 Press = 458.4853
	-Volume = 11171.0379
	+ 2 0.956986 4.53292e-06
	+ 2 104.52 0.000377777
	+---------------- Step 1650000 ----- CPU = 15699.5388 (sec) ----------------
	+TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990
	+PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295
	+E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977
	+Volume = 10742.1667
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 0.956974 1.61082e-05
	- 2 104.52 0.00203235
	----------------- Step 1655000 ----- CPU = 12128.8339 (sec) ----------------
	-TotEng = -3266.7397 KinEng = 660.7611 Temp = 306.1763
	-PotEng = -3927.5008 E_bond = 1.3039 E_angle = 1.7384
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3325
	-E_coul = 27161.1597 E_long = -31779.0354 Press = -984.1900
	-Volume = 10893.1952
	+ 2 0.957011 1.57079e-05
	+ 2 104.52 0.00138199
	+---------------- Step 1655000 ----- CPU = 15747.5607 (sec) ----------------
	+TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041
	+PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659
	+E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050
	+Volume = 10631.8776
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 0.95702 6.71091e-06
	- 2 104.52 0.000516165
	----------------- Step 1660000 ----- CPU = 12166.2790 (sec) ----------------
	-TotEng = -3254.3454 KinEng = 668.2352 Temp = 309.6396
	-PotEng = -3922.5806 E_bond = 1.2065 E_angle = 1.9154
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9022
	-E_coul = 27048.6801 E_long = -31776.2848 Press = 1494.9694
	-Volume = 10999.6796
	+ 2 0.957015 4.41175e-06
	+ 2 104.52 0.000416006
	+---------------- Step 1660000 ----- CPU = 15795.7966 (sec) ----------------
	+TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191
	+PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622
	+E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141
	+Volume = 10941.0698
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 0.957019 4.47871e-06
	- 2 104.52 0.000363727
	----------------- Step 1665000 ----- CPU = 12203.2995 (sec) ----------------
	-TotEng = -3354.6687 KinEng = 633.7164 Temp = 293.6446
	-PotEng = -3988.3851 E_bond = 1.5559 E_angle = 1.5857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1226
	-E_coul = 27020.7848 E_long = -31779.4341 Press = 518.4479
	-Volume = 10675.0443
	+ 2 0.956935 1.01191e-05
	+ 2 104.52 0.00091847
	+---------------- Step 1665000 ----- CPU = 15844.3374 (sec) ----------------
	+TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911
	+PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463
	+E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084
	+Volume = 10695.4241
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 0.957 4.71725e-06
	- 2 104.52 0.000377384
	----------------- Step 1670000 ----- CPU = 12241.4847 (sec) ----------------
	-TotEng = -3272.2769 KinEng = 655.8859 Temp = 303.9173
	-PotEng = -3928.1628 E_bond = 0.5537 E_angle = 1.5993
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9870
	-E_coul = 27144.7493 E_long = -31779.0521 Press = -533.2945
	-Volume = 10982.3423
	+ 2 0.957 4.59772e-06
	+ 2 104.52 0.000433984
	+---------------- Step 1670000 ----- CPU = 15893.5524 (sec) ----------------
	+TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728
	+PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930
	+E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186
	+Volume = 11037.6258
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 0.956995 6.39601e-06
	- 2 104.52 0.000452054
	----------------- Step 1675000 ----- CPU = 12278.3799 (sec) ----------------
	-TotEng = -3319.9563 KinEng = 649.7799 Temp = 301.0880
	-PotEng = -3969.7362 E_bond = 1.1216 E_angle = 1.8376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7191
	-E_coul = 27008.9560 E_long = -31778.3705 Press = 1095.1668
	-Volume = 10867.2182
	+ 2 0.956975 8.5765e-06
	+ 2 104.52 0.000670083
	+---------------- Step 1675000 ----- CPU = 15941.5510 (sec) ----------------
	+TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566
	+PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087
	+E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727
	+Volume = 11274.5495
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 0.95699 5.48224e-06
	- 2 104.52 0.000482268
	----------------- Step 1680000 ----- CPU = 12314.9570 (sec) ----------------
	-TotEng = -3314.0014 KinEng = 627.2858 Temp = 290.6649
	-PotEng = -3941.2872 E_bond = 0.5828 E_angle = 2.3918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0248
	-E_coul = 27013.2199 E_long = -31780.5065 Press = 2024.2261
	-Volume = 10774.2822
	+ 2 0.956995 5.42331e-06
	+ 2 104.52 0.000433646
	+---------------- Step 1680000 ----- CPU = 15990.4059 (sec) ----------------
	+TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126
	+PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458
	+E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955
	+Volume = 10883.8084
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 0.957023 1.47404e-05
	- 2 104.52 0.00104001
	----------------- Step 1685000 ----- CPU = 12352.0482 (sec) ----------------
	-TotEng = -3264.9533 KinEng = 654.2270 Temp = 303.1486
	-PotEng = -3919.1803 E_bond = 0.9511 E_angle = 2.7351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5848
	-E_coul = 27149.7201 E_long = -31778.1714 Press = -149.4915
	-Volume = 10808.3996
	+ 2 0.957037 5.90119e-06
	+ 2 104.52 0.00048461
	+---------------- Step 1685000 ----- CPU = 16037.8069 (sec) ----------------
	+TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729
	+PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896
	+E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405
	+Volume = 10945.0341
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 0.956969 7.72558e-06
	- 2 104.52 0.000553719
	----------------- Step 1690000 ----- CPU = 12389.5527 (sec) ----------------
	-TotEng = -3340.0704 KinEng = 649.7987 Temp = 301.0967
	-PotEng = -3989.8691 E_bond = 1.5705 E_angle = 2.2404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9033
	-E_coul = 27024.8340 E_long = -31779.4172 Press = -391.1531
	-Volume = 11241.3468
	+ 2 0.957014 1.50563e-05
	+ 2 104.52 0.00115695
	+---------------- Step 1690000 ----- CPU = 16085.3847 (sec) ----------------
	+TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063
	+PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184
	+E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515
	+Volume = 11030.8620
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 0.957013 1.18978e-05
	- 2 104.52 0.0008235
	----------------- Step 1695000 ----- CPU = 12427.8330 (sec) ----------------
	-TotEng = -3271.6807 KinEng = 633.1029 Temp = 293.3604
	-PotEng = -3904.7836 E_bond = 3.0838 E_angle = 1.5768
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6981
	-E_coul = 27125.9794 E_long = -31779.1216 Press = 590.6685
	-Volume = 10963.8591
	+ 2 0.957028 4.58792e-06
	+ 2 104.52 0.000432497
	+---------------- Step 1695000 ----- CPU = 16132.9302 (sec) ----------------
	+TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285
	+PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347
	+E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736
	+Volume = 11038.4247
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 0.957012 5.0505e-06
	- 2 104.52 0.000518377
	----------------- Step 1700000 ----- CPU = 12464.9800 (sec) ----------------
	-TotEng = -3265.8276 KinEng = 646.9358 Temp = 299.7701
	-PotEng = -3912.7634 E_bond = 0.2178 E_angle = 1.6340
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4923
	-E_coul = 27129.7357 E_long = -31779.8432 Press = 96.8563
	-Volume = 11088.9429
	+ 2 0.956952 1.33496e-05
	+ 2 104.52 0.000768601
	+---------------- Step 1700000 ----- CPU = 16182.1688 (sec) ----------------
	+TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503
	+PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116
	+E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807
	+Volume = 10644.4322
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 0.957032 7.27988e-06
	- 2 104.52 0.000752909
	----------------- Step 1705000 ----- CPU = 12501.7102 (sec) ----------------
	-TotEng = -3296.3430 KinEng = 623.9008 Temp = 289.0964
	-PotEng = -3920.2438 E_bond = 0.7221 E_angle = 1.6178
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0712
	-E_coul = 27158.4592 E_long = -31777.1140 Press = -522.3496
	-Volume = 10915.9654
	+ 2 0.956973 1.06319e-05
	+ 2 104.52 0.00123067
	+---------------- Step 1705000 ----- CPU = 16231.3975 (sec) ----------------
	+TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417
	+PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099
	+E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371
	+Volume = 10726.7160
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 0.957032 5.72223e-06
	- 2 104.52 0.000429935
	----------------- Step 1710000 ----- CPU = 12538.7795 (sec) ----------------
	-TotEng = -3338.7347 KinEng = 634.5000 Temp = 294.0077
	-PotEng = -3973.2347 E_bond = 0.7323 E_angle = 1.5623
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7149
	-E_coul = 27069.7407 E_long = -31778.9850 Press = -302.6501
	-Volume = 10948.6572
	+ 2 0.957023 4.5959e-06
	+ 2 104.52 0.000419647
	+---------------- Step 1710000 ----- CPU = 16279.7087 (sec) ----------------
	+TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514
	+PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229
	+E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267
	+Volume = 11052.8690
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 0.95696 5.56454e-06
	- 2 104.52 0.000434503
	----------------- Step 1715000 ----- CPU = 12575.6323 (sec) ----------------
	-TotEng = -3343.6474 KinEng = 626.7332 Temp = 290.4089
	-PotEng = -3970.3806 E_bond = 1.6310 E_angle = 1.7993
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9205
	-E_coul = 27107.8429 E_long = -31781.5743 Press = -1165.2791
	-Volume = 11144.4253
	+ 2 0.957047 5.65228e-06
	+ 2 104.52 0.000420994
	+---------------- Step 1715000 ----- CPU = 16326.9182 (sec) ----------------
	+TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579
	+PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172
	+E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865
	+Volume = 10849.5545
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 0.956917 9.01915e-06
	- 2 104.52 0.000757654
	----------------- Step 1720000 ----- CPU = 12612.3583 (sec) ----------------
	-TotEng = -3271.1538 KinEng = 638.3250 Temp = 295.7801
	-PotEng = -3909.4788 E_bond = 1.6344 E_angle = 2.4479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4026
	-E_coul = 27125.9512 E_long = -31777.9150 Press = 199.0939
	-Volume = 11071.9355
	+ 2 0.956938 7.07001e-06
	+ 2 104.52 0.000683194
	+---------------- Step 1720000 ----- CPU = 16374.5191 (sec) ----------------
	+TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579
	+PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175
	+E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339
	+Volume = 10893.7250
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 0.957014 8.51659e-06
	- 2 104.52 0.000697363
	----------------- Step 1725000 ----- CPU = 12648.5752 (sec) ----------------
	-TotEng = -3329.8437 KinEng = 637.9885 Temp = 295.6242
	-PotEng = -3967.8322 E_bond = 1.2120 E_angle = 0.5193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7780
	-E_coul = 27053.8690 E_long = -31780.2105 Press = 289.9921
	-Volume = 10764.0727
	+ 2 0.957001 1.73301e-05
	+ 2 104.52 0.00110142
	+---------------- Step 1725000 ----- CPU = 16422.4996 (sec) ----------------
	+TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013
	+PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377
	+E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239
	+Volume = 10856.6995
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 0.956989 4.45903e-06
	- 2 104.52 0.000491384
	----------------- Step 1730000 ----- CPU = 12684.7628 (sec) ----------------
	-TotEng = -3236.6704 KinEng = 671.4104 Temp = 311.1109
	-PotEng = -3908.0808 E_bond = 1.4502 E_angle = 0.8466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 649.7434
	-E_coul = 27219.2052 E_long = -31779.3261 Press = -1052.9393
	-Volume = 10656.5047
	+ 2 0.957073 8.79837e-06
	+ 2 104.52 0.000674208
	+---------------- Step 1730000 ----- CPU = 16470.4915 (sec) ----------------
	+TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508
	+PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451
	+E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262
	+Volume = 10955.5079
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 0.956954 6.04842e-06
	- 2 104.52 0.000417952
	----------------- Step 1735000 ----- CPU = 12721.9828 (sec) ----------------
	-TotEng = -3275.0894 KinEng = 640.7968 Temp = 296.9255
	-PotEng = -3915.8862 E_bond = 1.4632 E_angle = 1.1200
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2064
	-E_coul = 27140.1905 E_long = -31776.8665 Press = -896.5308
	-Volume = 11211.8476
	+ 2 0.956985 7.3886e-06
	+ 2 104.52 0.000652096
	+---------------- Step 1735000 ----- CPU = 16518.2882 (sec) ----------------
	+TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009
	+PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404
	+E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537
	+Volume = 10984.4407
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 0.956966 5.8993e-06
	- 2 104.52 0.000415105
	----------------- Step 1740000 ----- CPU = 12758.3345 (sec) ----------------
	-TotEng = -3315.5385 KinEng = 645.1162 Temp = 298.9270
	-PotEng = -3960.6548 E_bond = 0.7437 E_angle = 0.8660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8657
	-E_coul = 27098.7539 E_long = -31779.8841 Press = -786.7327
	-Volume = 11108.4593
	+ 2 0.95696 7.48512e-06
	+ 2 104.52 0.000560656
	+---------------- Step 1740000 ----- CPU = 16566.2228 (sec) ----------------
	+TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731
	+PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371
	+E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442
	+Volume = 11140.6827
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 0.957023 8.76723e-06
	- 2 104.52 0.000636681
	----------------- Step 1745000 ----- CPU = 12794.5075 (sec) ----------------
	-TotEng = -3318.2530 KinEng = 654.6663 Temp = 303.3522
	-PotEng = -3972.9193 E_bond = 0.9507 E_angle = 0.4474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4907
	-E_coul = 27057.1677 E_long = -31778.9758 Press = -332.0101
	-Volume = 11120.2024
	+ 2 0.956975 5.15356e-06
	+ 2 104.52 0.000481195
	+---------------- Step 1745000 ----- CPU = 16613.7759 (sec) ----------------
	+TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787
	+PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670
	+E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524
	+Volume = 11128.9769
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 0.956989 8.63888e-06
	- 2 104.52 0.000603853
	----------------- Step 1750000 ----- CPU = 12831.7978 (sec) ----------------
	-TotEng = -3345.1922 KinEng = 660.7494 Temp = 306.1709
	-PotEng = -4005.9416 E_bond = 1.2512 E_angle = 1.2955
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0581
	-E_coul = 27024.0197 E_long = -31780.5661 Press = -307.6093
	-Volume = 10911.9466
	+ 2 0.957016 1.10429e-05
	+ 2 104.52 0.00115922
	+---------------- Step 1750000 ----- CPU = 16661.7240 (sec) ----------------
	+TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798
	+PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841
	+E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830
	+Volume = 11045.7538
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 0.957007 5.42057e-06
	- 2 104.52 0.000585041
	----------------- Step 1755000 ----- CPU = 12867.0231 (sec) ----------------
	-TotEng = -3245.9157 KinEng = 642.2768 Temp = 297.6113
	-PotEng = -3888.1926 E_bond = 1.6233 E_angle = 0.6881
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2085
	-E_coul = 27222.6871 E_long = -31780.3995 Press = -576.7460
	-Volume = 10808.8444
	+ 2 0.956974 1.0391e-05
	+ 2 104.52 0.00100046
	+---------------- Step 1755000 ----- CPU = 16706.6830 (sec) ----------------
	+TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674
	+PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823
	+E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242
	+Volume = 11079.8318
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 0.956984 7.50891e-06
	- 2 104.52 0.000587742
	----------------- Step 1760000 ----- CPU = 12901.6924 (sec) ----------------
	-TotEng = -3326.3009 KinEng = 636.8649 Temp = 295.1035
	-PotEng = -3963.1657 E_bond = 0.8473 E_angle = 2.4867
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8718
	-E_coul = 27030.5522 E_long = -31777.9237 Press = 667.4645
	-Volume = 10970.1330
	+ 2 0.956942 7.15944e-06
	+ 2 104.52 0.000576037
	+---------------- Step 1760000 ----- CPU = 16752.4813 (sec) ----------------
	+TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660
	+PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149
	+E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915
	+Volume = 10866.8655
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 0.956994 5.42728e-06
	- 2 104.52 0.000523324
	----------------- Step 1765000 ----- CPU = 12936.6086 (sec) ----------------
	-TotEng = -3362.3141 KinEng = 628.3304 Temp = 291.1489
	-PotEng = -3990.6445 E_bond = 0.9519 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0964
	-E_coul = 27011.5013 E_long = -31777.1639 Press = 101.6387
	-Volume = 11070.9438
	+ 2 0.957002 6.20527e-06
	+ 2 104.52 0.000456846
	+---------------- Step 1765000 ----- CPU = 16798.3825 (sec) ----------------
	+TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186
	+PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883
	+E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832
	+Volume = 10963.9901
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 0.957005 1.05997e-05
	- 2 104.52 0.000936173
	----------------- Step 1770000 ----- CPU = 12971.8380 (sec) ----------------
	-TotEng = -3373.6515 KinEng = 633.0795 Temp = 293.3495
	-PotEng = -4006.7310 E_bond = 1.6572 E_angle = 1.0381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9886
	-E_coul = 26985.8206 E_long = -31782.2355 Press = 684.4838
	-Volume = 10807.8362
	+ 2 0.95701 5.89026e-06
	+ 2 104.52 0.000481632
	+---------------- Step 1770000 ----- CPU = 16844.8307 (sec) ----------------
	+TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868
	+PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675
	+E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730
	+Volume = 11123.2734
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 0.957015 6.69806e-06
	- 2 104.52 0.000518838
	----------------- Step 1775000 ----- CPU = 13006.8416 (sec) ----------------
	-TotEng = -3303.3504 KinEng = 671.0204 Temp = 310.9301
	-PotEng = -3974.3707 E_bond = 1.3555 E_angle = 2.1142
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3906
	-E_coul = 27079.1167 E_long = -31780.3477 Press = -757.6526
	-Volume = 11011.3046
	+ 2 0.957009 8.13208e-06
	+ 2 104.52 0.000817481
	+---------------- Step 1775000 ----- CPU = 16890.8707 (sec) ----------------
	+TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418
	+PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310
	+E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931
	+Volume = 10712.9875
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 0.956983 6.87156e-06
	- 2 104.52 0.000560488
	----------------- Step 1780000 ----- CPU = 13043.7265 (sec) ----------------
	-TotEng = -3340.5956 KinEng = 617.4068 Temp = 286.0873
	-PotEng = -3958.0024 E_bond = 0.8769 E_angle = 0.4790
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.3797
	-E_coul = 27009.9428 E_long = -31778.6808 Press = 1129.6124
	-Volume = 10978.8122
	+ 2 0.957059 5.38437e-06
	+ 2 104.52 0.000419019
	+---------------- Step 1780000 ----- CPU = 16941.0795 (sec) ----------------
	+TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447
	+PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265
	+E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064
	+Volume = 10945.6655
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 0.957049 1.14992e-05
	- 2 104.52 0.000629848
	----------------- Step 1785000 ----- CPU = 13080.9828 (sec) ----------------
	-TotEng = -3391.2473 KinEng = 613.9361 Temp = 284.4791
	-PotEng = -4005.1835 E_bond = 1.1455 E_angle = 2.2853
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9058
	-E_coul = 27008.9557 E_long = -31777.4757 Press = -452.7768
	-Volume = 11105.1507
	+ 2 0.956968 5.24313e-06
	+ 2 104.52 0.000451662
	+---------------- Step 1785000 ----- CPU = 16988.9901 (sec) ----------------
	+TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062
	+PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967
	+E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159
	+Volume = 10988.1813
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 0.956999 8.56447e-06
	- 2 104.52 0.000715827
	----------------- Step 1790000 ----- CPU = 13118.1160 (sec) ----------------
	-TotEng = -3276.7123 KinEng = 645.1402 Temp = 298.9381
	-PotEng = -3921.8524 E_bond = 0.3737 E_angle = 4.3067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.7338
	-E_coul = 27051.8542 E_long = -31779.1208 Press = 2009.5172
	-Volume = 10722.9516
	+ 2 0.957003 8.02124e-06
	+ 2 104.52 0.000578169
	+---------------- Step 1790000 ----- CPU = 17036.4340 (sec) ----------------
	+TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832
	+PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239
	+E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414
	+Volume = 10991.5887
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 0.956965 1.25716e-05
	- 2 104.52 0.000905765
	----------------- Step 1795000 ----- CPU = 13155.5936 (sec) ----------------
	-TotEng = -3229.4387 KinEng = 675.9414 Temp = 313.2104
	-PotEng = -3905.3801 E_bond = 0.8664 E_angle = 0.8270
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5659
	-E_coul = 27118.5042 E_long = -31780.1436 Press = 726.5488
	-Volume = 11183.6466
	+ 2 0.957013 6.97312e-06
	+ 2 104.52 0.000988257
	+---------------- Step 1795000 ----- CPU = 17084.1401 (sec) ----------------
	+TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340
	+PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560
	+E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259
	+Volume = 10981.6657
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 0.957008 4.41162e-06
	- 2 104.52 0.00041673
	----------------- Step 1800000 ----- CPU = 13192.4314 (sec) ----------------
	-TotEng = -3276.4237 KinEng = 655.7539 Temp = 303.8561
	-PotEng = -3932.1776 E_bond = 1.1472 E_angle = 2.6210
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2668
	-E_coul = 27118.7873 E_long = -31778.0000 Press = 11.6139
	-Volume = 10813.8278
	+ 2 0.95702 6.93158e-06
	+ 2 104.52 0.000506249
	+---------------- Step 1800000 ----- CPU = 17133.1716 (sec) ----------------
	+TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856
	+PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602
	+E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969
	+Volume = 11014.2672
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 0.956962 1.16013e-05
	- 2 104.52 0.00106216
	----------------- Step 1805000 ----- CPU = 13229.4825 (sec) ----------------
	-TotEng = -3327.1637 KinEng = 644.6592 Temp = 298.7152
	-PotEng = -3971.8229 E_bond = 1.0252 E_angle = 1.2453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1093
	-E_coul = 27044.0440 E_long = -31778.2468 Press = 347.2600
	-Volume = 10832.6040
	+ 2 0.956981 4.88911e-06
	+ 2 104.52 0.000412773
	+---------------- Step 1805000 ----- CPU = 17180.6799 (sec) ----------------
	+TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689
	+PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320
	+E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063
	+Volume = 11139.2038
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 0.957009 4.91247e-06
	- 2 104.52 0.000427988
	----------------- Step 1810000 ----- CPU = 13266.1587 (sec) ----------------
	-TotEng = -3258.7239 KinEng = 639.0535 Temp = 296.1177
	-PotEng = -3897.7774 E_bond = 2.1150 E_angle = 1.2100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8201
	-E_coul = 27161.8225 E_long = -31780.7450 Press = -453.6082
	-Volume = 11167.7203
	+ 2 0.957051 1.11394e-05
	+ 2 104.52 0.000864921
	+---------------- Step 1810000 ----- CPU = 17228.0209 (sec) ----------------
	+TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211
	+PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887
	+E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155
	+Volume = 11211.9031
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 0.957086 8.39627e-06
	- 2 104.52 0.000705228
	----------------- Step 1815000 ----- CPU = 13302.9177 (sec) ----------------
	-TotEng = -3229.8228 KinEng = 677.3030 Temp = 313.8413
	-PotEng = -3907.1258 E_bond = 1.1709 E_angle = 2.1953
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3685
	-E_coul = 27110.7165 E_long = -31776.5770 Press = 732.4647
	-Volume = 11034.8696
	+ 2 0.957002 1.08104e-05
	+ 2 104.52 0.000740664
	+---------------- Step 1815000 ----- CPU = 17276.3700 (sec) ----------------
	+TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616
	+PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871
	+E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068
	+Volume = 10954.1973
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 0.957014 5.86554e-06
	- 2 104.52 0.000483927
	----------------- Step 1820000 ----- CPU = 13339.5487 (sec) ----------------
	-TotEng = -3361.8753 KinEng = 656.6401 Temp = 304.2668
	-PotEng = -4018.5154 E_bond = 0.0748 E_angle = 2.2766
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5512
	-E_coul = 26978.4494 E_long = -31776.8673 Press = 380.1535
	-Volume = 10891.2824
	+ 2 0.957029 9.62635e-06
	+ 2 104.52 0.00070259
	+---------------- Step 1820000 ----- CPU = 17324.3497 (sec) ----------------
	+TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104
	+PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746
	+E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822
	+Volume = 10806.4811
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 0.956962 4.94251e-06
	- 2 104.52 0.000444885
	----------------- Step 1825000 ----- CPU = 13375.7724 (sec) ----------------
	-TotEng = -3331.8406 KinEng = 654.3497 Temp = 303.2055
	-PotEng = -3986.1903 E_bond = 0.4796 E_angle = 2.3808
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5369
	-E_coul = 27060.5721 E_long = -31780.1599 Press = -715.0204
	-Volume = 11085.5425
	+ 2 0.956989 5.18216e-06
	+ 2 104.52 0.00041972
	+---------------- Step 1825000 ----- CPU = 17373.3976 (sec) ----------------
	+TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865
	+PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895
	+E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009
	+Volume = 10960.7777
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 0.956982 5.8383e-06
	- 2 104.52 0.000708445
	----------------- Step 1830000 ----- CPU = 13412.1479 (sec) ----------------
	-TotEng = -3244.4183 KinEng = 671.0249 Temp = 310.9322
	-PotEng = -3915.4432 E_bond = 0.7674 E_angle = 3.1733
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5134
	-E_coul = 27156.0233 E_long = -31776.9206 Press = -295.0817
	-Volume = 10948.0122
	+ 2 0.957022 8.48454e-06
	+ 2 104.52 0.000715748
	+---------------- Step 1830000 ----- CPU = 17422.2204 (sec) ----------------
	+TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731
	+PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065
	+E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351
	+Volume = 11018.0211
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 0.957 1.19134e-05
	- 2 104.52 0.000873816
	----------------- Step 1835000 ----- CPU = 13449.0696 (sec) ----------------
	-TotEng = -3354.6921 KinEng = 637.5772 Temp = 295.4336
	-PotEng = -3992.2693 E_bond = 1.5283 E_angle = 1.8542
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5275
	-E_coul = 27029.5072 E_long = -31776.6864 Press = -23.8558
	-Volume = 10948.7577
	+ 2 0.95698 9.18021e-06
	+ 2 104.52 0.000649489
	+---------------- Step 1835000 ----- CPU = 17470.3785 (sec) ----------------
	+TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108
	+PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665
	+E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704
	+Volume = 10862.2215
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 0.957024 1.4419e-05
	- 2 104.52 0.00107707
	----------------- Step 1840000 ----- CPU = 13485.2787 (sec) ----------------
	-TotEng = -3350.2879 KinEng = 595.2639 Temp = 275.8269
	-PotEng = -3945.5517 E_bond = 0.4578 E_angle = 3.6582
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4515
	-E_coul = 27066.8073 E_long = -31779.9265 Press = 378.9104
	-Volume = 11028.4689
	+ 2 0.956944 5.23668e-06
	+ 2 104.52 0.000412864
	+---------------- Step 1840000 ----- CPU = 17518.9020 (sec) ----------------
	+TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007
	+PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328
	+E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772
	+Volume = 10996.8884
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 0.957037 5.44329e-06
	- 2 104.52 0.000375051
	----------------- Step 1845000 ----- CPU = 13523.7273 (sec) ----------------
	-TotEng = -3307.4732 KinEng = 647.1965 Temp = 299.8909
	-PotEng = -3954.6696 E_bond = 0.3328 E_angle = 2.9741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5964
	-E_coul = 27040.7159 E_long = -31778.2889 Press = 728.1518
	-Volume = 10975.2530
	+ 2 0.956994 7.70533e-06
	+ 2 104.52 0.000694298
	+---------------- Step 1845000 ----- CPU = 17567.0169 (sec) ----------------
	+TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903
	+PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879
	+E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121
	+Volume = 10920.4692
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 0.957006 7.51601e-06
	- 2 104.52 0.000676669
	----------------- Step 1850000 ----- CPU = 13560.8097 (sec) ----------------
	-TotEng = -3278.6088 KinEng = 687.0639 Temp = 318.3642
	-PotEng = -3965.6728 E_bond = 0.9097 E_angle = 1.7185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4472
	-E_coul = 27084.4847 E_long = -31779.2328 Press = -346.4452
	-Volume = 11051.7877
	+ 2 0.957028 5.41048e-06
	+ 2 104.52 0.000667842
	+---------------- Step 1850000 ----- CPU = 17615.1378 (sec) ----------------
	+TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877
	+PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115
	+E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032
	+Volume = 10879.1102
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 0.956973 5.15652e-06
	- 2 104.52 0.000407245
	----------------- Step 1855000 ----- CPU = 13597.9401 (sec) ----------------
	-TotEng = -3217.8975 KinEng = 673.0781 Temp = 311.8836
	-PotEng = -3890.9756 E_bond = 1.0286 E_angle = 3.5944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2422
	-E_coul = 27167.8101 E_long = -31775.6509 Press = -15.1586
	-Volume = 10905.5813
	+ 2 0.957058 5.41911e-06
	+ 2 104.52 0.000441614
	+---------------- Step 1855000 ----- CPU = 17663.0373 (sec) ----------------
	+TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753
	+PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473
	+E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853
	+Volume = 10774.3907
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 0.956968 1.04948e-05
	- 2 104.52 0.000859034
	----------------- Step 1860000 ----- CPU = 13635.6840 (sec) ----------------
	-TotEng = -3282.4317 KinEng = 649.4144 Temp = 300.9186
	-PotEng = -3931.8461 E_bond = 0.8112 E_angle = 1.1244
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1376
	-E_coul = 27083.5622 E_long = -31776.4815 Press = 438.6013
	-Volume = 10828.3064
	+ 2 0.956991 1.03478e-05
	+ 2 104.52 0.000775298
	+---------------- Step 1860000 ----- CPU = 17711.2219 (sec) ----------------
	+TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508
	+PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872
	+E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321
	+Volume = 10841.5308
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 0.957034 6.33352e-06
	- 2 104.52 0.000523436
	----------------- Step 1865000 ----- CPU = 13673.2015 (sec) ----------------
	-TotEng = -3226.4448 KinEng = 683.0033 Temp = 316.4827
	-PotEng = -3909.4482 E_bond = 1.9018 E_angle = 2.5889
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7233
	-E_coul = 27082.0013 E_long = -31775.6634 Press = 1106.3616
	-Volume = 10941.5457
	+ 2 0.957018 9.25151e-06
	+ 2 104.52 0.000518742
	+---------------- Step 1865000 ----- CPU = 17758.6603 (sec) ----------------
	+TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811
	+PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270
	+E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741
	+Volume = 11150.3296
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 0.957009 6.22157e-06
	- 2 104.52 0.000606878
	----------------- Step 1870000 ----- CPU = 13711.0285 (sec) ----------------
	-TotEng = -3259.8588 KinEng = 663.7077 Temp = 307.5417
	-PotEng = -3923.5665 E_bond = 0.4238 E_angle = 2.2907
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4358
	-E_coul = 27150.7131 E_long = -31777.4298 Press = -323.8681
	-Volume = 10926.1449
	+ 2 0.956989 7.52495e-06
	+ 2 104.52 0.000555657
	+---------------- Step 1870000 ----- CPU = 17807.1613 (sec) ----------------
	+TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892
	+PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074
	+E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208
	+Volume = 11158.5981
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 0.956941 4.20104e-06
	- 2 104.52 0.000425677
	----------------- Step 1875000 ----- CPU = 13748.7811 (sec) ----------------
	-TotEng = -3231.3419 KinEng = 671.1129 Temp = 310.9730
	-PotEng = -3902.4548 E_bond = 0.9506 E_angle = 3.5366
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4064
	-E_coul = 27131.3027 E_long = -31778.6511 Press = 1178.8873
	-Volume = 10547.2817
	+ 2 0.956981 6.26729e-06
	+ 2 104.52 0.000588086
	+---------------- Step 1875000 ----- CPU = 17855.2835 (sec) ----------------
	+TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636
	+PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695
	+E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172
	+Volume = 10922.1027
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 0.956933 6.54721e-06
	- 2 104.52 0.000482562
	----------------- Step 1880000 ----- CPU = 13784.9164 (sec) ----------------
	-TotEng = -3254.6259 KinEng = 654.2797 Temp = 303.1730
	-PotEng = -3908.9056 E_bond = 1.8107 E_angle = 1.8040
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0861
	-E_coul = 27102.5191 E_long = -31777.1254 Press = 1110.7949
	-Volume = 10920.3070
	+ 2 0.95703 6.63971e-06
	+ 2 104.52 0.000781721
	+---------------- Step 1880000 ----- CPU = 17901.2283 (sec) ----------------
	+TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846
	+PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655
	+E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885
	+Volume = 10762.0882
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 0.956978 9.05674e-06
	- 2 104.52 0.000726324
	----------------- Step 1885000 ----- CPU = 13820.3327 (sec) ----------------
	-TotEng = -3270.6080 KinEng = 660.3566 Temp = 305.9889
	-PotEng = -3930.9646 E_bond = 0.4171 E_angle = 2.7000
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6534
	-E_coul = 27089.9828 E_long = -31778.7179 Press = 340.1032
	-Volume = 11012.0676
	+ 2 0.95693 9.03421e-06
	+ 2 104.52 0.000907257
	+---------------- Step 1885000 ----- CPU = 17946.9248 (sec) ----------------
	+TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083
	+PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933
	+E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314
	+Volume = 11133.1582
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 0.957018 6.24544e-06
	- 2 104.52 0.000478015
	----------------- Step 1890000 ----- CPU = 13856.0085 (sec) ----------------
	-TotEng = -3317.4233 KinEng = 661.0393 Temp = 306.3052
	-PotEng = -3978.4626 E_bond = 1.1290 E_angle = 1.4239
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5594
	-E_coul = 27044.2558 E_long = -31778.8307 Press = 354.6521
	-Volume = 10823.3793
	+ 2 0.957025 7.4175e-06
	+ 2 104.52 0.00066564
	+---------------- Step 1890000 ----- CPU = 17993.1116 (sec) ----------------
	+TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960
	+PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	+E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189
	+Volume = 10921.5065
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 0.957003 4.74639e-06
	- 2 104.52 0.000459602
	----------------- Step 1895000 ----- CPU = 13891.1657 (sec) ----------------
	-TotEng = -3283.8974 KinEng = 632.7442 Temp = 293.1942
	-PotEng = -3916.6416 E_bond = 1.5579 E_angle = 1.1832
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.8671
	-E_coul = 27180.8751 E_long = -31777.1249 Press = -1087.7633
	-Volume = 11007.2656
	+ 2 0.957034 1.19466e-05
	+ 2 104.52 0.00097535
	+---------------- Step 1895000 ----- CPU = 18039.8706 (sec) ----------------
	+TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792
	+PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327
	+E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336
	+Volume = 10645.6591
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 0.956983 9.22166e-06
	- 2 104.52 0.000642766
	----------------- Step 1900000 ----- CPU = 13927.6412 (sec) ----------------
	-TotEng = -3353.3330 KinEng = 633.9621 Temp = 293.7585
	-PotEng = -3987.2951 E_bond = 0.5655 E_angle = 1.2339
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7145
	-E_coul = 26993.2567 E_long = -31780.0657 Press = 740.5237
	-Volume = 11006.2220
	+ 2 0.957034 1.24478e-05
	+ 2 104.52 0.000897461
	+---------------- Step 1900000 ----- CPU = 18086.4010 (sec) ----------------
	+TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864
	+PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103
	+E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125
	+Volume = 11121.9286
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 0.957017 8.02149e-06
	- 2 104.52 0.000576531
	----------------- Step 1905000 ----- CPU = 13964.5356 (sec) ----------------
	-TotEng = -3306.1911 KinEng = 642.0934 Temp = 297.5263
	-PotEng = -3948.2845 E_bond = 1.2722 E_angle = 1.8103
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9614
	-E_coul = 27027.2072 E_long = -31777.5355 Press = 1337.2840
	-Volume = 10805.2682
	+ 2 0.956975 4.52973e-06
	+ 2 104.52 0.000389187
	+---------------- Step 1905000 ----- CPU = 18134.0750 (sec) ----------------
	+TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470
	+PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018
	+E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086
	+Volume = 10998.6536
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 0.957027 4.73263e-06
	- 2 104.52 0.000416799
	----------------- Step 1910000 ----- CPU = 14002.3258 (sec) ----------------
	-TotEng = -3271.6965 KinEng = 672.6166 Temp = 311.6698
	-PotEng = -3944.3131 E_bond = 0.7860 E_angle = 0.8849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7043
	-E_coul = 27045.8468 E_long = -31775.5352 Press = 849.3968
	-Volume = 10974.8637
	+ 2 0.957026 9.9742e-06
	+ 2 104.52 0.000586233
	+---------------- Step 1910000 ----- CPU = 18182.1721 (sec) ----------------
	+TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147
	+PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909
	+E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613
	+Volume = 10689.8262
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 0.957019 6.00393e-06
	- 2 104.52 0.000451946
	----------------- Step 1915000 ----- CPU = 14039.9336 (sec) ----------------
	-TotEng = -3275.4239 KinEng = 630.1473 Temp = 291.9908
	-PotEng = -3905.5712 E_bond = 1.3532 E_angle = 0.5854
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1800
	-E_coul = 27121.4608 E_long = -31776.1505 Press = 261.0154
	-Volume = 11036.9153
	+ 2 0.956985 5.37883e-06
	+ 2 104.52 0.000549334
	+---------------- Step 1915000 ----- CPU = 18229.0987 (sec) ----------------
	+TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826
	+PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404
	+E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894
	+Volume = 10879.3753
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 0.957047 5.62246e-06
	- 2 104.52 0.000463665
	----------------- Step 1920000 ----- CPU = 14077.6914 (sec) ----------------
	-TotEng = -3357.6664 KinEng = 633.2962 Temp = 293.4499
	-PotEng = -3990.9626 E_bond = 0.1754 E_angle = 0.4534
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.6944
	-E_coul = 27024.4417 E_long = -31781.7275 Press = 62.3066
	-Volume = 10974.9025
	+ 2 0.957025 1.61898e-05
	+ 2 104.52 0.00110062
	+---------------- Step 1920000 ----- CPU = 18277.0014 (sec) ----------------
	+TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645
	+PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077
	+E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650
	+Volume = 11170.6723
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 0.956989 1.11178e-05
	- 2 104.52 0.000859407
	----------------- Step 1925000 ----- CPU = 14115.5134 (sec) ----------------
	-TotEng = -3307.3822 KinEng = 643.4174 Temp = 298.1398
	-PotEng = -3950.7996 E_bond = 0.5824 E_angle = 0.2529
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4588
	-E_coul = 27042.2706 E_long = -31775.3643 Press = 520.9424
	-Volume = 11015.1831
	+ 2 0.956914 5.28371e-06
	+ 2 104.52 0.000391139
	+---------------- Step 1925000 ----- CPU = 18325.2733 (sec) ----------------
	+TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983
	+PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898
	+E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280
	+Volume = 10924.7078
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 0.956976 1.10639e-05
	- 2 104.52 0.00127186
	----------------- Step 1930000 ----- CPU = 14152.3848 (sec) ----------------
	-TotEng = -3275.6911 KinEng = 640.7121 Temp = 296.8862
	-PotEng = -3916.4032 E_bond = 1.3916 E_angle = 1.2235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4783
	-E_coul = 27084.2018 E_long = -31775.6985 Press = 892.4036
	-Volume = 10999.7975
	+ 2 0.957014 4.53313e-06
	+ 2 104.52 0.000479246
	+---------------- Step 1930000 ----- CPU = 18374.1279 (sec) ----------------
	+TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102
	+PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859
	+E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773
	+Volume = 10560.4265
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 0.956994 1.61279e-05
	- 2 104.52 0.00182653
	----------------- Step 1935000 ----- CPU = 14189.4821 (sec) ----------------
	-TotEng = -3250.9879 KinEng = 651.5375 Temp = 301.9024
	-PotEng = -3902.5254 E_bond = 1.6283 E_angle = 0.5683
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9870
	-E_coul = 27177.3835 E_long = -31778.0925 Press = -350.4390
	-Volume = 10751.1961
	+ 2 0.957041 1.18176e-05
	+ 2 104.52 0.00159301
	+---------------- Step 1935000 ----- CPU = 18422.5532 (sec) ----------------
	+TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550
	+PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690
	+E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311
	+Volume = 10940.8308
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 0.957038 1.06424e-05
	- 2 104.52 0.000922111
	----------------- Step 1940000 ----- CPU = 14226.2364 (sec) ----------------
	-TotEng = -3290.0413 KinEng = 635.7195 Temp = 294.5728
	-PotEng = -3925.7607 E_bond = 1.0436 E_angle = 0.8869
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2939
	-E_coul = 27118.0960 E_long = -31778.0811 Press = 335.1014
	-Volume = 10867.2671
	+ 2 0.957048 6.72563e-06
	+ 2 104.52 0.000565267
	+---------------- Step 1940000 ----- CPU = 18470.9586 (sec) ----------------
	+TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137
	+PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590
	+E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120
	+Volume = 10860.1442
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 0.957026 1.10782e-05
	- 2 104.52 0.00117874
	----------------- Step 1945000 ----- CPU = 14263.6955 (sec) ----------------
	-TotEng = -3280.9359 KinEng = 677.6668 Temp = 314.0099
	-PotEng = -3958.6027 E_bond = 0.9889 E_angle = 1.4522
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1271
	-E_coul = 27017.2012 E_long = -31777.3722 Press = 1464.7502
	-Volume = 10754.1371
	+ 2 0.956916 5.36824e-06
	+ 2 104.52 0.000429312
	+---------------- Step 1945000 ----- CPU = 18518.8172 (sec) ----------------
	+TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542
	+PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327
	+E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292
	+Volume = 10801.3677
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 0.957032 6.4266e-06
	- 2 104.52 0.000497145
	----------------- Step 1950000 ----- CPU = 14301.0532 (sec) ----------------
	-TotEng = -3235.2893 KinEng = 671.2052 Temp = 311.0158
	-PotEng = -3906.4945 E_bond = 0.8539 E_angle = 0.9108
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3506
	-E_coul = 27087.7344 E_long = -31778.3443 Press = 1326.0196
	-Volume = 10867.8898
	+ 2 0.957012 9.27986e-06
	+ 2 104.52 0.00100077
	+---------------- Step 1950000 ----- CPU = 18565.8862 (sec) ----------------
	+TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618
	+PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986
	+E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777
	+Volume = 10866.3955
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 0.956958 6.06217e-06
	- 2 104.52 0.000715866
	----------------- Step 1955000 ----- CPU = 14339.4092 (sec) ----------------
	-TotEng = -3302.2348 KinEng = 637.6841 Temp = 295.4832
	-PotEng = -3939.9189 E_bond = 2.2866 E_angle = 0.8563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2043
	-E_coul = 27106.2271 E_long = -31779.4932 Press = -184.1241
	-Volume = 10883.4546
	+ 2 0.957019 5.03313e-06
	+ 2 104.52 0.000444461
	+---------------- Step 1955000 ----- CPU = 18615.3781 (sec) ----------------
	+TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703
	+PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588
	+E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741
	+Volume = 10891.1775
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 0.95704 5.90471e-06
	- 2 104.52 0.000510709
	----------------- Step 1960000 ----- CPU = 14377.0349 (sec) ----------------
	-TotEng = -3271.2504 KinEng = 686.2332 Temp = 317.9793
	-PotEng = -3957.4836 E_bond = 1.4680 E_angle = 1.2209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8737
	-E_coul = 27032.7029 E_long = -31776.7491 Press = 1122.0261
	-Volume = 10846.3061
	+ 2 0.956975 6.86254e-06
	+ 2 104.52 0.000709852
	+---------------- Step 1960000 ----- CPU = 18664.2343 (sec) ----------------
	+TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801
	+PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609
	+E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153
	+Volume = 10773.5984
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 0.956979 6.19686e-06
	- 2 104.52 0.000551312
	----------------- Step 1965000 ----- CPU = 14413.2830 (sec) ----------------
	-TotEng = -3341.0217 KinEng = 639.7286 Temp = 296.4305
	-PotEng = -3980.7502 E_bond = 2.2594 E_angle = 0.3345
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5477
	-E_coul = 27024.7401 E_long = -31778.6319 Press = -183.2838
	-Volume = 11125.5518
	+ 2 0.957 7.48116e-06
	+ 2 104.52 0.000459164
	+---------------- Step 1965000 ----- CPU = 18712.3239 (sec) ----------------
	+TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505
	+PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514
	+E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879
	+Volume = 11231.0012
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 0.957027 5.36888e-06
	- 2 104.52 0.000615453
	----------------- Step 1970000 ----- CPU = 14449.7910 (sec) ----------------
	-TotEng = -3277.5560 KinEng = 624.5447 Temp = 289.3948
	-PotEng = -3902.1007 E_bond = 1.0670 E_angle = 1.3964
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3627
	-E_coul = 27143.7200 E_long = -31778.6468 Press = 176.9743
	-Volume = 11015.5389
	+ 2 0.957044 5.35292e-06
	+ 2 104.52 0.000422773
	+---------------- Step 1970000 ----- CPU = 18759.7849 (sec) ----------------
	+TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148
	+PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361
	+E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350
	+Volume = 10975.2324
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 0.957044 6.15801e-06
	- 2 104.52 0.000490133
	----------------- Step 1975000 ----- CPU = 14487.4323 (sec) ----------------
	-TotEng = -3291.4088 KinEng = 679.1366 Temp = 314.6910
	-PotEng = -3970.5455 E_bond = 0.9529 E_angle = 0.9527
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3820
	-E_coul = 27064.2056 E_long = -31780.0387 Press = -262.9559
	-Volume = 11077.0196
	+ 2 0.956979 1.66328e-05
	+ 2 104.52 0.00145478
	+---------------- Step 1975000 ----- CPU = 18806.7576 (sec) ----------------
	+TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437
	+PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670
	+E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472
	+Volume = 10785.3905
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 0.956983 1.56352e-05
	- 2 104.52 0.00132622
	----------------- Step 1980000 ----- CPU = 14524.5435 (sec) ----------------
	-TotEng = -3361.8536 KinEng = 637.2093 Temp = 295.2631
	-PotEng = -3999.0629 E_bond = 1.4200 E_angle = 1.0933
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9851
	-E_coul = 27014.6243 E_long = -31778.1855 Press = -310.7007
	-Volume = 10989.5114
	+ 2 0.957032 6.77974e-06
	+ 2 104.52 0.000521541
	+---------------- Step 1980000 ----- CPU = 18854.5746 (sec) ----------------
	+TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682
	+PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336
	+E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816
	+Volume = 10899.3617
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 0.956961 5.34493e-06
	- 2 104.52 0.000400116
	----------------- Step 1985000 ----- CPU = 14561.7146 (sec) ----------------
	-TotEng = -3304.1194 KinEng = 646.8577 Temp = 299.7339
	-PotEng = -3950.9771 E_bond = 1.3752 E_angle = 1.1888
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5112
	-E_coul = 27079.6997 E_long = -31775.7519 Press = -171.4031
	-Volume = 11168.4864
	+ 2 0.956958 1.04752e-05
	+ 2 104.52 0.00072358
	+---------------- Step 1985000 ----- CPU = 18902.2446 (sec) ----------------
	+TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898
	+PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505
	+E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925
	+Volume = 10918.6511
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 0.956996 8.18309e-06
	- 2 104.52 0.000638091
	----------------- Step 1990000 ----- CPU = 14598.7570 (sec) ----------------
	-TotEng = -3303.2861 KinEng = 642.5138 Temp = 297.7211
	-PotEng = -3945.7999 E_bond = 0.7444 E_angle = 0.9592
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4185
	-E_coul = 27098.4872 E_long = -31778.4092 Press = 12.5302
	-Volume = 10884.4844
	+ 2 0.957032 8.47668e-06
	+ 2 104.52 0.000598888
	+---------------- Step 1990000 ----- CPU = 18951.1009 (sec) ----------------
	+TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539
	+PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068
	+E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338
	+Volume = 10956.8471
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 0.957015 6.26358e-06
	- 2 104.52 0.000546944
	----------------- Step 1995000 ----- CPU = 14636.3046 (sec) ----------------
	-TotEng = -3207.7493 KinEng = 668.9188 Temp = 309.9563
	-PotEng = -3876.6681 E_bond = 0.7407 E_angle = 1.5133
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8408
	-E_coul = 27236.5443 E_long = -31776.3072 Press = -1373.7743
	-Volume = 11178.4541
	+ 2 0.956948 5.42179e-06
	+ 2 104.52 0.000437835
	+---------------- Step 1995000 ----- CPU = 18999.0075 (sec) ----------------
	+TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412
	+PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229
	+E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093
	+Volume = 11009.5016
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 0.956992 8.22936e-06
	- 2 104.52 0.00070924
	----------------- Step 2000000 ----- CPU = 14673.3802 (sec) ----------------
	-TotEng = -3339.3395 KinEng = 640.6095 Temp = 296.8387
	-PotEng = -3979.9490 E_bond = 0.1542 E_angle = 0.9815
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.2722
	-E_coul = 27096.9234 E_long = -31779.2804 Press = -1269.5483
	-Volume = 11003.9638
	+ 2 0.95699 1.51915e-05
	+ 2 104.52 0.00126332
	+---------------- Step 2000000 ----- CPU = 19047.3248 (sec) ----------------
	+TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588
	+PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284
	+E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465
	+Volume = 10960.6708
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 0.956978 1.22347e-05
	- 2 104.52 0.000825727
	----------------- Step 2005000 ----- CPU = 14708.4407 (sec) ----------------
	-TotEng = -3303.1401 KinEng = 657.7231 Temp = 304.7686
	-PotEng = -3960.8631 E_bond = 0.6596 E_angle = 1.2266
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0074
	-E_coul = 27082.2503 E_long = -31780.0070 Press = 238.2888
	-Volume = 10673.7552
	+ 2 0.956972 4.81901e-06
	+ 2 104.52 0.00044785
	+---------------- Step 2005000 ----- CPU = 19093.2383 (sec) ----------------
	+TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091
	+PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100
	+E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497
	+Volume = 10969.8433
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 0.95703 9.79211e-06
	- 2 104.52 0.000643983
	----------------- Step 2010000 ----- CPU = 14745.0494 (sec) ----------------
	-TotEng = -3304.5200 KinEng = 675.7483 Temp = 313.1209
	-PotEng = -3980.2683 E_bond = 0.9428 E_angle = 0.8552
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9868
	-E_coul = 27050.7484 E_long = -31779.8015 Press = -71.6345
	-Volume = 10798.0914
	+ 2 0.957005 4.98282e-06
	+ 2 104.52 0.00045669
	+---------------- Step 2010000 ----- CPU = 19138.8135 (sec) ----------------
	+TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093
	+PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165
	+E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366
	+Volume = 11036.8142
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 0.957034 9.83585e-06
	- 2 104.52 0.000915502
	----------------- Step 2015000 ----- CPU = 14780.4855 (sec) ----------------
	-TotEng = -3263.1031 KinEng = 670.1823 Temp = 310.5418
	-PotEng = -3933.2854 E_bond = 0.2355 E_angle = 1.8717
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2953
	-E_coul = 27134.5644 E_long = -31779.2524 Press = -364.4276
	-Volume = 10838.6634
	+ 2 0.957013 5.52199e-06
	+ 2 104.52 0.000483286
	+---------------- Step 2015000 ----- CPU = 19184.0441 (sec) ----------------
	+TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311
	+PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203
	+E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591
	+Volume = 10821.0179
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 0.957037 5.48492e-06
	- 2 104.52 0.000378942
	----------------- Step 2020000 ----- CPU = 14815.7295 (sec) ----------------
	-TotEng = -3250.6262 KinEng = 646.2356 Temp = 299.4456
	-PotEng = -3896.8618 E_bond = 0.6747 E_angle = 0.8753
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1462
	-E_coul = 27184.3010 E_long = -31776.8590 Press = -413.9370
	-Volume = 10899.6431
	+ 2 0.956982 5.6307e-06
	+ 2 104.52 0.000455085
	+---------------- Step 2020000 ----- CPU = 19230.7138 (sec) ----------------
	+TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665
	+PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483
	+E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823
	+Volume = 11100.4221
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 0.956984 5.61358e-06
	- 2 104.52 0.000511138
	----------------- Step 2025000 ----- CPU = 14851.8244 (sec) ----------------
	-TotEng = -3342.3724 KinEng = 607.6919 Temp = 281.5857
	-PotEng = -3950.0644 E_bond = 0.9198 E_angle = 1.1927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8359
	-E_coul = 27119.1434 E_long = -31776.1561 Press = -926.7017
	-Volume = 10730.2821
	+ 2 0.956944 5.46685e-06
	+ 2 104.52 0.000457487
	+---------------- Step 2025000 ----- CPU = 19275.8665 (sec) ----------------
	+TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946
	+PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396
	+E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560
	+Volume = 11012.2204
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 0.956967 6.54924e-06
	- 2 104.52 0.000683392
	----------------- Step 2030000 ----- CPU = 14890.2665 (sec) ----------------
	-TotEng = -3225.7649 KinEng = 653.9124 Temp = 303.0029
	-PotEng = -3879.6774 E_bond = 0.8818 E_angle = 2.5131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5711
	-E_coul = 27200.3090 E_long = -31779.9524 Press = 62.0796
	-Volume = 10748.9873
	+ 2 0.957021 5.79639e-06
	+ 2 104.52 0.000519847
	+---------------- Step 2030000 ----- CPU = 19324.0731 (sec) ----------------
	+TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198
	+PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969
	+E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721
	+Volume = 10896.7360
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 0.956944 7.7579e-06
	- 2 104.52 0.000416686
	----------------- Step 2035000 ----- CPU = 14928.1172 (sec) ----------------
	-TotEng = -3326.0643 KinEng = 636.0350 Temp = 294.7190
	-PotEng = -3962.0993 E_bond = 1.0531 E_angle = 2.7106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4742
	-E_coul = 27035.6411 E_long = -31778.9783 Press = 779.8431
	-Volume = 10783.2731
	+ 2 0.956997 8.0871e-06
	+ 2 104.52 0.000486011
	+---------------- Step 2035000 ----- CPU = 19371.0796 (sec) ----------------
	+TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119
	+PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646
	+E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359
	+Volume = 10993.8365
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 0.956988 1.03314e-05
	- 2 104.52 0.00103618
	----------------- Step 2040000 ----- CPU = 14966.5123 (sec) ----------------
	-TotEng = -3292.4443 KinEng = 669.6459 Temp = 310.2933
	-PotEng = -3962.0902 E_bond = 0.5061 E_angle = 1.6207
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3255
	-E_coul = 27048.9019 E_long = -31777.4444 Press = 329.0148
	-Volume = 10961.6459
	+ 2 0.957004 5.48734e-06
	+ 2 104.52 0.000402634
	+---------------- Step 2040000 ----- CPU = 19418.5257 (sec) ----------------
	+TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970
	+PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402
	+E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451
	+Volume = 10975.5424
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 0.956999 6.09345e-06
	- 2 104.52 0.000587701
	----------------- Step 2045000 ----- CPU = 15003.4367 (sec) ----------------
	-TotEng = -3268.3938 KinEng = 657.7258 Temp = 304.7698
	-PotEng = -3926.1195 E_bond = 2.0376 E_angle = 1.8557
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.6075
	-E_coul = 27131.2190 E_long = -31778.8393 Press = -681.9857
	-Volume = 11119.4166
	+ 2 0.957024 4.78206e-06
	+ 2 104.52 0.000402019
	+---------------- Step 2045000 ----- CPU = 19466.2659 (sec) ----------------
	+TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835
	+PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462
	+E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781
	+Volume = 10750.6229
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 0.956973 7.92693e-06
	- 2 104.52 0.000508491
	----------------- Step 2050000 ----- CPU = 15040.6261 (sec) ----------------
	-TotEng = -3215.9949 KinEng = 659.3394 Temp = 305.5175
	-PotEng = -3875.3343 E_bond = 1.2313 E_angle = 3.7684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3644
	-E_coul = 27220.7981 E_long = -31776.4964 Press = -246.3328
	-Volume = 10863.6651
	+ 2 0.95702 7.24026e-06
	+ 2 104.52 0.00049241
	+---------------- Step 2050000 ----- CPU = 19514.0617 (sec) ----------------
	+TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388
	+PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792
	+E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203
	+Volume = 11113.1529
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 0.956939 4.96383e-06
	- 2 104.52 0.000455025
	----------------- Step 2055000 ----- CPU = 15078.1583 (sec) ----------------
	-TotEng = -3320.5525 KinEng = 632.0490 Temp = 292.8720
	-PotEng = -3952.6015 E_bond = 1.7468 E_angle = 0.7714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5295
	-E_coul = 27084.8279 E_long = -31777.4771 Press = -78.8847
	-Volume = 10966.5265
	+ 2 0.956991 1.27803e-05
	+ 2 104.52 0.00104778
	+---------------- Step 2055000 ----- CPU = 19562.6285 (sec) ----------------
	+TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333
	+PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036
	+E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280
	+Volume = 10955.4795
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 0.956971 5.02554e-06
	- 2 104.52 0.000514147
	----------------- Step 2060000 ----- CPU = 15117.1518 (sec) ----------------
	-TotEng = -3267.3884 KinEng = 668.1891 Temp = 309.6182
	-PotEng = -3935.5775 E_bond = 0.8988 E_angle = 2.3060
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5318
	-E_coul = 27117.0232 E_long = -31780.3373 Press = -99.2706
	-Volume = 10905.1298
	+ 2 0.956963 4.65807e-06
	+ 2 104.52 0.000448995
	+---------------- Step 2060000 ----- CPU = 19611.5688 (sec) ----------------
	+TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549
	+PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779
	+E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523
	+Volume = 10811.2935
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 0.957 1.20506e-05
	- 2 104.52 0.00112233
	----------------- Step 2065000 ----- CPU = 15155.1631 (sec) ----------------
	-TotEng = -3322.6349 KinEng = 633.3223 Temp = 293.4620
	-PotEng = -3955.9571 E_bond = 2.0255 E_angle = 3.3479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4680
	-E_coul = 27027.8141 E_long = -31777.6127 Press = 1030.2044
	-Volume = 10788.7768
	+ 2 0.957076 7.45035e-06
	+ 2 104.52 0.00063027
	+---------------- Step 2065000 ----- CPU = 19660.0729 (sec) ----------------
	+TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681
	+PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010
	+E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288
	+Volume = 11129.7454
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 0.956998 6.50647e-06
	- 2 104.52 0.000735275
	----------------- Step 2070000 ----- CPU = 15191.4827 (sec) ----------------
	-TotEng = -3283.4729 KinEng = 666.9289 Temp = 309.0343
	-PotEng = -3950.4017 E_bond = 0.3321 E_angle = 1.0984
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0757
	-E_coul = 27129.2929 E_long = -31777.2009 Press = -922.1834
	-Volume = 10927.7421
	+ 2 0.957072 5.00024e-06
	+ 2 104.52 0.000470071
	+---------------- Step 2070000 ----- CPU = 19708.6525 (sec) ----------------
	+TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648
	+PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995
	+E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157
	+Volume = 11163.5757
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 0.957079 9.45486e-06
	- 2 104.52 0.000712343
	----------------- Step 2075000 ----- CPU = 15227.6411 (sec) ----------------
	-TotEng = -3335.8031 KinEng = 620.0767 Temp = 287.3244
	-PotEng = -3955.8798 E_bond = 1.6312 E_angle = 0.4665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7964
	-E_coul = 27022.3269 E_long = -31776.1009 Press = 1386.4847
	-Volume = 10709.6378
	+ 2 0.957014 5.00103e-06
	+ 2 104.52 0.000455071
	+---------------- Step 2075000 ----- CPU = 19757.3514 (sec) ----------------
	+TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346
	+PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420
	+E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093
	+Volume = 11153.7046
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 0.957008 5.82629e-06
	- 2 104.52 0.000455393
	----------------- Step 2080000 ----- CPU = 15264.3790 (sec) ----------------
	-TotEng = -3300.2175 KinEng = 630.3917 Temp = 292.1041
	-PotEng = -3930.6092 E_bond = 2.4317 E_angle = 0.3107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5705
	-E_coul = 27122.1398 E_long = -31778.0619 Press = -64.7120
	-Volume = 10955.0846
	+ 2 0.956938 5.94824e-06
	+ 2 104.52 0.000577176
	+---------------- Step 2080000 ----- CPU = 19806.2993 (sec) ----------------
	+TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585
	+PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492
	+E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672
	+Volume = 10861.9059
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 0.956957 1.13879e-05
	- 2 104.52 0.00128105
	----------------- Step 2085000 ----- CPU = 15302.0833 (sec) ----------------
	-TotEng = -3252.3757 KinEng = 628.9851 Temp = 291.4523
	-PotEng = -3881.3608 E_bond = 1.2953 E_angle = 1.4481
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6823
	-E_coul = 27190.6335 E_long = -31775.4200 Press = -357.6341
	-Volume = 11082.4459
	+ 2 0.957039 5.93167e-06
	+ 2 104.52 0.00059296
	+---------------- Step 2085000 ----- CPU = 19853.9651 (sec) ----------------
	+TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366
	+PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701
	+E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561
	+Volume = 11102.6770
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 0.957051 6.09764e-06
	- 2 104.52 0.000521
	----------------- Step 2090000 ----- CPU = 15339.7326 (sec) ----------------
	-TotEng = -3394.7302 KinEng = 614.8282 Temp = 284.8924
	-PotEng = -4009.5584 E_bond = 0.9482 E_angle = 1.5736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2952
	-E_coul = 27056.9861 E_long = -31776.3615 Press = -1270.8644
	-Volume = 10893.9050
	+ 2 0.957015 1.1761e-05
	+ 2 104.52 0.000904365
	+---------------- Step 2090000 ----- CPU = 19902.2242 (sec) ----------------
	+TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635
	+PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969
	+E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048
	+Volume = 10951.4377
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 0.956978 6.92071e-06
	- 2 104.52 0.000893769
	----------------- Step 2095000 ----- CPU = 15377.7499 (sec) ----------------
	-TotEng = -3271.0707 KinEng = 638.3585 Temp = 295.7957
	-PotEng = -3909.4293 E_bond = 1.2913 E_angle = 1.5051
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4461
	-E_coul = 27146.8383 E_long = -31776.5101 Press = -395.6730
	-Volume = 11232.9630
	+ 2 0.957025 8.92623e-06
	+ 2 104.52 0.000763324
	+---------------- Step 2095000 ----- CPU = 19950.6291 (sec) ----------------
	+TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457
	+PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046
	+E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112
	+Volume = 10764.4254
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 0.956999 5.76602e-06
	- 2 104.52 0.000583054
	----------------- Step 2100000 ----- CPU = 15414.8622 (sec) ----------------
	-TotEng = -3270.4141 KinEng = 648.8097 Temp = 300.6384
	-PotEng = -3919.2239 E_bond = 1.5429 E_angle = 1.2935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3196
	-E_coul = 27125.8729 E_long = -31777.2528 Press = 25.9946
	-Volume = 10950.4848
	+ 2 0.956968 5.57451e-06
	+ 2 104.52 0.000507274
	+---------------- Step 2100000 ----- CPU = 19998.5592 (sec) ----------------
	+TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940
	+PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359
	+E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453
	+Volume = 10787.3774
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 0.956985 5.28117e-06
	- 2 104.52 0.000360879
	----------------- Step 2105000 ----- CPU = 15451.4927 (sec) ----------------
	-TotEng = -3207.0645 KinEng = 660.5995 Temp = 306.1015
	-PotEng = -3867.6640 E_bond = 1.0479 E_angle = 2.2756
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2878
	-E_coul = 27201.9031 E_long = -31776.1784 Press = -560.1832
	-Volume = 11236.9227
	+ 2 0.956992 7.19246e-06
	+ 2 104.52 0.000639865
	+---------------- Step 2105000 ----- CPU = 20047.3937 (sec) ----------------
	+TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049
	+PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892
	+E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694
	+Volume = 10871.4889
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 0.956974 9.99848e-06
	- 2 104.52 0.000637843
	----------------- Step 2110000 ----- CPU = 15488.3370 (sec) ----------------
	-TotEng = -3332.2103 KinEng = 624.4572 Temp = 289.3542
	-PotEng = -3956.6675 E_bond = 1.9060 E_angle = 2.1196
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3544
	-E_coul = 27074.1336 E_long = -31779.1811 Press = -161.9657
	-Volume = 10855.6089
	+ 2 0.956979 8.04325e-06
	+ 2 104.52 0.000485947
	+---------------- Step 2110000 ----- CPU = 20096.1749 (sec) ----------------
	+TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088
	+PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307
	+E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388
	+Volume = 10927.1757
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 0.957046 4.90181e-06
	- 2 104.52 0.000372273
	----------------- Step 2115000 ----- CPU = 15525.8998 (sec) ----------------
	-TotEng = -3303.6343 KinEng = 637.1712 Temp = 295.2455
	-PotEng = -3940.8055 E_bond = 1.3849 E_angle = 1.3866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.5150
	-E_coul = 27155.1267 E_long = -31777.2187 Press = -828.0359
	-Volume = 10610.6430
	+ 2 0.957023 6.74505e-06
	+ 2 104.52 0.000397278
	+---------------- Step 2115000 ----- CPU = 20144.5692 (sec) ----------------
	+TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287
	+PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944
	+E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425
	+Volume = 11497.5618
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 0.957011 5.49169e-06
	- 2 104.52 0.000441485
	----------------- Step 2120000 ----- CPU = 15563.3214 (sec) ----------------
	-TotEng = -3271.2305 KinEng = 648.0378 Temp = 300.2807
	-PotEng = -3919.2683 E_bond = 1.2945 E_angle = 3.1856
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4958
	-E_coul = 27131.9595 E_long = -31780.2038 Press = -186.1653
	-Volume = 10922.9930
	+ 2 0.956992 6.48721e-06
	+ 2 104.52 0.000470883
	+---------------- Step 2120000 ----- CPU = 20192.5191 (sec) ----------------
	+TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325
	+PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004
	+E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862
	+Volume = 10955.8349
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 0.957018 1.15265e-05
	- 2 104.52 0.000935346
	----------------- Step 2125000 ----- CPU = 15601.1209 (sec) ----------------
	-TotEng = -3284.5751 KinEng = 643.5270 Temp = 298.1906
	-PotEng = -3928.1021 E_bond = 0.5347 E_angle = 1.0032
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2456
	-E_coul = 27134.2416 E_long = -31781.1273 Press = 76.2116
	-Volume = 10749.3461
	+ 2 0.957007 9.83156e-06
	+ 2 104.52 0.00103234
	+---------------- Step 2125000 ----- CPU = 20241.0942 (sec) ----------------
	+TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696
	+PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328
	+E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260
	+Volume = 11160.3537
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 0.957026 8.18401e-06
	- 2 104.52 0.000888896
	----------------- Step 2130000 ----- CPU = 15636.5780 (sec) ----------------
	-TotEng = -3261.2732 KinEng = 640.8153 Temp = 296.9340
	-PotEng = -3902.0885 E_bond = 0.9914 E_angle = 2.1762
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8630
	-E_coul = 27145.6945 E_long = -31776.8137 Press = 94.5358
	-Volume = 10854.7580
	+ 2 0.956985 5.68507e-06
	+ 2 104.52 0.000485991
	+---------------- Step 2130000 ----- CPU = 20286.7295 (sec) ----------------
	+TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583
	+PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067
	+E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416
	+Volume = 11143.5823
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 0.957037 8.9906e-06
	- 2 104.52 0.00105479
	----------------- Step 2135000 ----- CPU = 15672.9298 (sec) ----------------
	-TotEng = -3276.0130 KinEng = 634.6399 Temp = 294.0725
	-PotEng = -3910.6528 E_bond = 0.5180 E_angle = 1.3247
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6800
	-E_coul = 27125.4757 E_long = -31776.6512 Press = 475.2496
	-Volume = 10795.0263
	+ 2 0.957003 4.59442e-06
	+ 2 104.52 0.000446306
	+---------------- Step 2135000 ----- CPU = 20332.4514 (sec) ----------------
	+TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532
	+PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384
	+E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353
	+Volume = 11363.4134
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 0.957022 5.14786e-06
	- 2 104.52 0.000405586
	----------------- Step 2140000 ----- CPU = 15708.0643 (sec) ----------------
	-TotEng = -3274.0475 KinEng = 636.4997 Temp = 294.9343
	-PotEng = -3910.5471 E_bond = 1.6367 E_angle = 2.8513
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3478
	-E_coul = 27119.2781 E_long = -31780.6610 Press = 402.3186
	-Volume = 10883.3197
	+ 2 0.956979 7.48563e-06
	+ 2 104.52 0.00054707
	+---------------- Step 2140000 ----- CPU = 20378.2666 (sec) ----------------
	+TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543
	+PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491
	+E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386
	+Volume = 10995.5117
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 0.956965 4.99119e-06
	- 2 104.52 0.000488686
	----------------- Step 2145000 ----- CPU = 15743.9979 (sec) ----------------
	-TotEng = -3340.7517 KinEng = 630.5728 Temp = 292.1880
	-PotEng = -3971.3245 E_bond = 1.4692 E_angle = 0.8112
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3468
	-E_coul = 27080.6138 E_long = -31777.5655 Press = -417.0331
	-Volume = 10701.2204
	+ 2 0.956986 1.47621e-05
	+ 2 104.52 0.00108846
	+---------------- Step 2145000 ----- CPU = 20423.5811 (sec) ----------------
	+TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452
	+PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010
	+E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831
	+Volume = 11029.0016
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 0.957032 6.70237e-06
	- 2 104.52 0.000489919
	----------------- Step 2150000 ----- CPU = 15779.5271 (sec) ----------------
	-TotEng = -3234.4713 KinEng = 655.5003 Temp = 303.7386
	-PotEng = -3889.9717 E_bond = 1.3093 E_angle = 1.4866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7542
	-E_coul = 27118.0712 E_long = -31774.5929 Press = 485.7557
	-Volume = 11086.1896
	+ 2 0.957022 4.49796e-06
	+ 2 104.52 0.000428102
	+---------------- Step 2150000 ----- CPU = 20468.3761 (sec) ----------------
	+TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040
	+PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591
	+E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162
	+Volume = 10733.1026
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 0.956927 5.69955e-06
	- 2 104.52 0.000473373
	----------------- Step 2155000 ----- CPU = 15816.6747 (sec) ----------------
	-TotEng = -3243.4361 KinEng = 634.7493 Temp = 294.1233
	-PotEng = -3878.1854 E_bond = 0.6724 E_angle = 0.8458
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5252
	-E_coul = 27129.8143 E_long = -31777.0430 Press = 697.7441
	-Volume = 11116.0371
	+ 2 0.956972 5.53598e-06
	+ 2 104.52 0.000426622
	+---------------- Step 2155000 ----- CPU = 20517.1381 (sec) ----------------
	+TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457
	+PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038
	+E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665
	+Volume = 10857.5946
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 0.957004 6.21719e-06
	- 2 104.52 0.000645323
	----------------- Step 2160000 ----- CPU = 15854.1415 (sec) ----------------
	-TotEng = -3277.2260 KinEng = 649.6414 Temp = 301.0238
	-PotEng = -3926.8675 E_bond = 2.1678 E_angle = 1.1472
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6043
	-E_coul = 27098.2698 E_long = -31779.0566 Press = -99.2181
	-Volume = 11031.6618
	+ 2 0.957041 7.77914e-06
	+ 2 104.52 0.00065923
	+---------------- Step 2160000 ----- CPU = 20565.2766 (sec) ----------------
	+TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206
	+PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718
	+E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839
	+Volume = 10868.3346
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 0.957009 1.29401e-05
	- 2 104.52 0.000749271
	----------------- Step 2165000 ----- CPU = 15891.9591 (sec) ----------------
	-TotEng = -3345.4627 KinEng = 624.4984 Temp = 289.3733
	-PotEng = -3969.9611 E_bond = 1.1747 E_angle = 1.5453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8280
	-E_coul = 27062.0846 E_long = -31773.5937 Press = -399.6792
	-Volume = 11060.3788
	+ 2 0.956998 5.06907e-06
	+ 2 104.52 0.000530322
	+---------------- Step 2165000 ----- CPU = 20613.8524 (sec) ----------------
	+TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484
	+PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217
	+E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292
	+Volume = 10875.7368
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 0.957073 1.54e-05
	- 2 104.52 0.00169333
	----------------- Step 2170000 ----- CPU = 15929.2046 (sec) ----------------
	-TotEng = -3279.7149 KinEng = 655.2078 Temp = 303.6031
	-PotEng = -3934.9228 E_bond = 2.2493 E_angle = 1.6746
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5314
	-E_coul = 27106.7789 E_long = -31777.1570 Press = -140.1636
	-Volume = 10903.2510
	+ 2 0.956968 5.59794e-06
	+ 2 104.52 0.000561625
	+---------------- Step 2170000 ----- CPU = 20662.1736 (sec) ----------------
	+TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199
	+PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612
	+E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933
	+Volume = 10825.8693
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 0.957009 9.3384e-06
	- 2 104.52 0.00092342
	----------------- Step 2175000 ----- CPU = 15965.9103 (sec) ----------------
	-TotEng = -3270.1341 KinEng = 608.7535 Temp = 282.0776
	-PotEng = -3878.8876 E_bond = 0.9955 E_angle = 2.3741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4557
	-E_coul = 27204.8013 E_long = -31778.5141 Press = -263.6872
	-Volume = 10817.5319
	+ 2 0.95696 9.042e-06
	+ 2 104.52 0.000555236
	+---------------- Step 2175000 ----- CPU = 20710.4198 (sec) ----------------
	+TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864
	+PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477
	+E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454
	+Volume = 10541.6384
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 0.957015 5.42792e-06
	- 2 104.52 0.000469342
	----------------- Step 2180000 ----- CPU = 16003.8207 (sec) ----------------
	-TotEng = -3326.7524 KinEng = 642.0632 Temp = 297.5123
	-PotEng = -3968.8156 E_bond = 0.8781 E_angle = 0.9300
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4439
	-E_coul = 27014.5610 E_long = -31777.6287 Press = 713.0420
	-Volume = 11025.1134
	+ 2 0.95701 4.82091e-06
	+ 2 104.52 0.000448561
	+---------------- Step 2180000 ----- CPU = 20758.9171 (sec) ----------------
	+TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249
	+PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236
	+E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341
	+Volume = 11119.1692
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 0.956985 7.70592e-06
	- 2 104.52 0.000556735
	----------------- Step 2185000 ----- CPU = 16041.0943 (sec) ----------------
	-TotEng = -3221.4174 KinEng = 660.3481 Temp = 305.9849
	-PotEng = -3881.7655 E_bond = 0.6677 E_angle = 1.8945
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3966
	-E_coul = 27113.5522 E_long = -31776.2764 Press = 763.1904
	-Volume = 11063.8973
	+ 2 0.957007 5.17087e-06
	+ 2 104.52 0.00043996
	+---------------- Step 2185000 ----- CPU = 20806.2029 (sec) ----------------
	+TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008
	+PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544
	+E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106
	+Volume = 11093.8371
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 0.956975 9.1797e-06
	- 2 104.52 0.00062515
	----------------- Step 2190000 ----- CPU = 16078.1884 (sec) ----------------
	-TotEng = -3411.4738 KinEng = 582.8060 Temp = 270.0543
	-PotEng = -3994.2797 E_bond = 0.7986 E_angle = 1.6453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9807
	-E_coul = 27049.7536 E_long = -31778.4580 Press = -949.8641
	-Volume = 11074.7546
	+ 2 0.957025 7.75078e-06
	+ 2 104.52 0.000487734
	+---------------- Step 2190000 ----- CPU = 20854.1373 (sec) ----------------
	+TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142
	+PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024
	+E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302
	+Volume = 10919.3948
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 0.957084 1.04852e-05
	- 2 104.52 0.000914003
	----------------- Step 2195000 ----- CPU = 16115.3395 (sec) ----------------
	-TotEng = -3285.7214 KinEng = 665.9623 Temp = 308.5864
	-PotEng = -3951.6837 E_bond = 2.3479 E_angle = 3.1097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1139
	-E_coul = 27104.8304 E_long = -31777.0856 Press = -963.9540
	-Volume = 11107.9973
	+ 2 0.957021 9.02522e-06
	+ 2 104.52 0.000665054
	+---------------- Step 2195000 ----- CPU = 20901.2667 (sec) ----------------
	+TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668
	+PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360
	+E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620
	+Volume = 11202.5170
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 0.957027 1.43963e-05
	- 2 104.52 0.00102299
	----------------- Step 2200000 ----- CPU = 16152.5926 (sec) ----------------
	-TotEng = -3181.7207 KinEng = 691.4395 Temp = 320.3917
	-PotEng = -3873.1602 E_bond = 1.6850 E_angle = 2.6688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9117
	-E_coul = 27188.5944 E_long = -31777.0201 Press = 114.4725
	-Volume = 10990.1606
	+ 2 0.956949 6.50246e-06
	+ 2 104.52 0.000460879
	+---------------- Step 2200000 ----- CPU = 20948.8956 (sec) ----------------
	+TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511
	+PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639
	+E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526
	+Volume = 10700.9069
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 0.957033 8.65222e-06
	- 2 104.52 0.000664366
	----------------- Step 2205000 ----- CPU = 16190.5783 (sec) ----------------
	-TotEng = -3286.6627 KinEng = 646.9632 Temp = 299.7828
	-PotEng = -3933.6259 E_bond = 2.1911 E_angle = 2.0302
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9295
	-E_coul = 27100.1617 E_long = -31780.9384 Press = 468.4217
	-Volume = 10894.5594
	+ 2 0.957061 5.72889e-06
	+ 2 104.52 0.000501597
	+---------------- Step 2205000 ----- CPU = 20997.3068 (sec) ----------------
	+TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628
	+PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337
	+E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784
	+Volume = 11034.5484
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 0.957021 5.73946e-06
	- 2 104.52 0.000405066
	----------------- Step 2210000 ----- CPU = 16228.4489 (sec) ----------------
	-TotEng = -3333.0410 KinEng = 643.3112 Temp = 298.0906
	-PotEng = -3976.3522 E_bond = 1.2453 E_angle = 2.3714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7676
	-E_coul = 27076.8304 E_long = -31780.5669 Press = -505.8151
	-Volume = 11025.5367
	+ 2 0.956956 7.61713e-06
	+ 2 104.52 0.000878668
	+---------------- Step 2210000 ----- CPU = 21045.4687 (sec) ----------------
	+TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657
	+PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642
	+E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708
	+Volume = 11125.6999
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 0.95696 5.23614e-06
	- 2 104.52 0.000491172
	----------------- Step 2215000 ----- CPU = 16266.2586 (sec) ----------------
	-TotEng = -3267.4542 KinEng = 643.7885 Temp = 298.3118
	-PotEng = -3911.2427 E_bond = 0.4652 E_angle = 2.0422
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7292
	-E_coul = 27186.4557 E_long = -31775.9350 Press = -1065.1490
	-Volume = 11026.1854
	+ 2 0.956996 6.14484e-06
	+ 2 104.52 0.000417666
	+---------------- Step 2215000 ----- CPU = 21093.1395 (sec) ----------------
	+TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574
	+PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362
	+E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379
	+Volume = 10879.5598
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 0.956995 9.53931e-06
	- 2 104.52 0.000673641
	----------------- Step 2220000 ----- CPU = 16304.3316 (sec) ----------------
	-TotEng = -3285.2208 KinEng = 660.6595 Temp = 306.1293
	-PotEng = -3945.8804 E_bond = 1.1237 E_angle = 1.7684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7194
	-E_coul = 27073.1961 E_long = -31776.6881 Press = -78.6095
	-Volume = 11185.8398
	+ 2 0.956977 4.24535e-06
	+ 2 104.52 0.00032791
	+---------------- Step 2220000 ----- CPU = 21140.7598 (sec) ----------------
	+TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067
	+PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041
	+E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755
	+Volume = 11017.7383
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 0.957053 9.41255e-06
	- 2 104.52 0.00117074
	----------------- Step 2225000 ----- CPU = 16341.0776 (sec) ----------------
	-TotEng = -3320.6009 KinEng = 675.3512 Temp = 312.9369
	-PotEng = -3995.9522 E_bond = 0.2273 E_angle = 2.3781
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.6294
	-E_coul = 26969.0414 E_long = -31776.2284 Press = 347.1639
	-Volume = 11131.7433
	+ 2 0.956986 4.92448e-06
	+ 2 104.52 0.000435074
	+---------------- Step 2225000 ----- CPU = 21189.4608 (sec) ----------------
	+TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840
	+PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646
	+E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603
	+Volume = 10829.6627
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 0.956964 6.67608e-06
	- 2 104.52 0.000442886
	----------------- Step 2230000 ----- CPU = 16378.6709 (sec) ----------------
	-TotEng = -3257.0787 KinEng = 649.8914 Temp = 301.1396
	-PotEng = -3906.9701 E_bond = 0.8146 E_angle = 0.7935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6210
	-E_coul = 27164.7055 E_long = -31779.9048 Press = -205.0744
	-Volume = 10898.8423
	+ 2 0.957008 1.31506e-05
	+ 2 104.52 0.000709872
	+---------------- Step 2230000 ----- CPU = 21238.3593 (sec) ----------------
	+TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068
	+PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614
	+E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927
	+Volume = 11074.3463
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 0.956972 6.85725e-06
	- 2 104.52 0.000573493
	----------------- Step 2235000 ----- CPU = 16416.5253 (sec) ----------------
	-TotEng = -3323.0550 KinEng = 644.9687 Temp = 298.8586
	-PotEng = -3968.0237 E_bond = 1.1862 E_angle = 1.0710
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5001
	-E_coul = 27081.5870 E_long = -31776.3680 Press = -507.1984
	-Volume = 10789.6059
	+ 2 0.957072 1.29491e-05
	+ 2 104.52 0.000884765
	+---------------- Step 2235000 ----- CPU = 21286.2587 (sec) ----------------
	+TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649
	+PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348
	+E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959
	+Volume = 10877.7146
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 0.957039 1.16894e-05
	- 2 104.52 0.000896972
	----------------- Step 2240000 ----- CPU = 16454.0266 (sec) ----------------
	-TotEng = -3330.6979 KinEng = 611.3900 Temp = 283.2993
	-PotEng = -3942.0879 E_bond = 2.3101 E_angle = 0.9070
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2627
	-E_coul = 27061.9962 E_long = -31779.5640 Press = 677.3815
	-Volume = 10865.8381
	+ 2 0.957029 7.25499e-06
	+ 2 104.52 0.000604548
	+---------------- Step 2240000 ----- CPU = 21335.3825 (sec) ----------------
	+TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228
	+PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809
	+E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147
	+Volume = 10844.8051
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 0.956989 5.19074e-06
	- 2 104.52 0.000418563
	----------------- Step 2245000 ----- CPU = 16491.7528 (sec) ----------------
	-TotEng = -3383.5769 KinEng = 599.2109 Temp = 277.6558
	-PotEng = -3982.7877 E_bond = 2.2903 E_angle = 0.2470
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8293
	-E_coul = 26959.2036 E_long = -31777.3580 Press = 1977.9944
	-Volume = 10731.3749
	+ 2 0.957025 1.06029e-05
	+ 2 104.52 0.00113009
	+---------------- Step 2245000 ----- CPU = 21383.5931 (sec) ----------------
	+TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626
	+PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449
	+E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114
	+Volume = 11047.0175
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 0.956974 7.59065e-06
	- 2 104.52 0.000455247
	----------------- Step 2250000 ----- CPU = 16528.6719 (sec) ----------------
	-TotEng = -3315.3979 KinEng = 653.2002 Temp = 302.6729
	-PotEng = -3968.5981 E_bond = 1.3282 E_angle = 1.3477
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7327
	-E_coul = 27078.0683 E_long = -31780.0750 Press = -106.8215
	-Volume = 10807.5327
	+ 2 0.957049 6.54436e-06
	+ 2 104.52 0.000501138
	+---------------- Step 2250000 ----- CPU = 21432.7570 (sec) ----------------
	+TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893
	+PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653
	+E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226
	+Volume = 10530.9106
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 0.956989 1.20708e-05
	- 2 104.52 0.00126048
	----------------- Step 2255000 ----- CPU = 16564.0890 (sec) ----------------
	-TotEng = -3307.0688 KinEng = 645.9521 Temp = 299.3143
	-PotEng = -3953.0210 E_bond = 1.2285 E_angle = 2.2415
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3765
	-E_coul = 27034.7179 E_long = -31777.5853 Press = 676.1874
	-Volume = 10943.3427
	+ 2 0.957024 1.76029e-05
	+ 2 104.52 0.00119322
	+---------------- Step 2255000 ----- CPU = 21479.4331 (sec) ----------------
	+TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904
	+PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431
	+E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344
	+Volume = 10989.0512
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 0.957013 7.66092e-06
	- 2 104.52 0.000641009
	----------------- Step 2260000 ----- CPU = 16599.1147 (sec) ----------------
	-TotEng = -3320.9468 KinEng = 652.2009 Temp = 302.2098
	-PotEng = -3973.1477 E_bond = 0.0747 E_angle = 3.1896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3258
	-E_coul = 27072.9519 E_long = -31781.6897 Press = -558.5178
	-Volume = 11055.0310
	+ 2 0.957034 7.99974e-06
	+ 2 104.52 0.000816583
	+---------------- Step 2260000 ----- CPU = 21525.7859 (sec) ----------------
	+TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360
	+PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923
	+E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059
	+Volume = 11229.4396
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 0.957026 6.56333e-06
	- 2 104.52 0.000541249
	----------------- Step 2265000 ----- CPU = 16633.8713 (sec) ----------------
	-TotEng = -3285.6508 KinEng = 622.7290 Temp = 288.5534
	-PotEng = -3908.3799 E_bond = 1.3978 E_angle = 1.7023
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1908
	-E_coul = 27157.6618 E_long = -31776.3326 Press = -340.8245
	-Volume = 10880.0976
	+ 2 0.956973 9.34484e-06
	+ 2 104.52 0.000890248
	+---------------- Step 2265000 ----- CPU = 21572.1890 (sec) ----------------
	+TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503
	+PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034
	+E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389
	+Volume = 10962.8942
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 0.957004 7.50102e-06
	- 2 104.52 0.000515396
	----------------- Step 2270000 ----- CPU = 16670.0716 (sec) ----------------
	-TotEng = -3239.5495 KinEng = 701.4401 Temp = 325.0257
	-PotEng = -3940.9896 E_bond = 2.2098 E_angle = 3.2113
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9396
	-E_coul = 27092.0650 E_long = -31777.4152 Press = -53.0893
	-Volume = 10891.3080
	+ 2 0.95703 9.05621e-06
	+ 2 104.52 0.000662743
	+---------------- Step 2270000 ----- CPU = 21618.3654 (sec) ----------------
	+TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451
	+PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239
	+E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566
	+Volume = 10773.2136
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 0.956997 9.48066e-06
	- 2 104.52 0.000569524
	----------------- Step 2275000 ----- CPU = 16705.8960 (sec) ----------------
	-TotEng = -3307.5762 KinEng = 656.8612 Temp = 304.3692
	-PotEng = -3964.4374 E_bond = 0.2934 E_angle = 0.6307
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.0534
	-E_coul = 27009.1652 E_long = -31776.5801 Press = 788.3588
	-Volume = 11124.3481
	+ 2 0.957008 1.3486e-05
	+ 2 104.52 0.001247
	+---------------- Step 2275000 ----- CPU = 21664.9317 (sec) ----------------
	+TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775
	+PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628
	+E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969
	+Volume = 10863.5925
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 0.956989 7.19024e-06
	- 2 104.52 0.000525743
	----------------- Step 2280000 ----- CPU = 16743.4443 (sec) ----------------
	-TotEng = -3315.0571 KinEng = 620.3322 Temp = 287.4428
	-PotEng = -3935.3893 E_bond = 1.9469 E_angle = 1.8500
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8032
	-E_coul = 27120.2377 E_long = -31777.2272 Press = -676.8323
	-Volume = 10999.8801
	+ 2 0.957023 1.2251e-05
	+ 2 104.52 0.00114746
	+---------------- Step 2280000 ----- CPU = 21714.0410 (sec) ----------------
	+TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391
	+PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239
	+E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696
	+Volume = 10934.0866
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 0.957019 7.56858e-06
	- 2 104.52 0.00053545
	----------------- Step 2285000 ----- CPU = 16781.1062 (sec) ----------------
	-TotEng = -3296.4464 KinEng = 633.8594 Temp = 293.7109
	-PotEng = -3930.3058 E_bond = 0.4194 E_angle = 2.2885
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4410
	-E_coul = 27116.9315 E_long = -31779.3863 Press = -8.1824
	-Volume = 10970.4901
	+ 2 0.956998 9.35463e-06
	+ 2 104.52 0.000778887
	+---------------- Step 2285000 ----- CPU = 21762.7003 (sec) ----------------
	+TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961
	+PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039
	+E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288
	+Volume = 11049.5124
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 0.956987 8.5278e-06
	- 2 104.52 0.00068722
	----------------- Step 2290000 ----- CPU = 16818.2042 (sec) ----------------
	-TotEng = -3377.7851 KinEng = 625.4347 Temp = 289.8071
	-PotEng = -4003.2198 E_bond = 0.8983 E_angle = 2.0971
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9950
	-E_coul = 27036.1707 E_long = -31777.3809 Press = -804.7151
	-Volume = 10981.7401
	+ 2 0.957014 1.49044e-05
	+ 2 104.52 0.00159849
	+---------------- Step 2290000 ----- CPU = 21811.7412 (sec) ----------------
	+TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115
	+PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816
	+E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926
	+Volume = 10877.2844
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 0.956972 5.15086e-06
	- 2 104.52 0.000410184
	----------------- Step 2295000 ----- CPU = 16854.4861 (sec) ----------------
	-TotEng = -3300.4337 KinEng = 653.7118 Temp = 302.9099
	-PotEng = -3954.1454 E_bond = 1.2249 E_angle = 1.2496
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6930
	-E_coul = 27025.5186 E_long = -31777.8316 Press = 1195.3547
	-Volume = 10849.9528
	+ 2 0.956967 7.95413e-06
	+ 2 104.52 0.00065781
	+---------------- Step 2295000 ----- CPU = 21860.3676 (sec) ----------------
	+TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286
	+PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005
	+E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773
	+Volume = 11224.5919
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 0.957006 4.66651e-06
	- 2 104.52 0.000475607
	----------------- Step 2300000 ----- CPU = 16891.5733 (sec) ----------------
	-TotEng = -3204.8268 KinEng = 653.7181 Temp = 302.9128
	-PotEng = -3858.5449 E_bond = 1.6169 E_angle = 3.3918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 644.2524
	-E_coul = 27269.5955 E_long = -31777.4015 Press = -1350.4890
	-Volume = 10977.6516
	+ 2 0.957012 6.62285e-06
	+ 2 104.52 0.000403593
	+---------------- Step 2300000 ----- CPU = 21908.5761 (sec) ----------------
	+TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949
	+PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550
	+E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661
	+Volume = 11235.6532
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 0.956932 8.7453e-06
	- 2 104.52 0.000827773
	----------------- Step 2305000 ----- CPU = 16928.8250 (sec) ----------------
	-TotEng = -3269.0538 KinEng = 651.7976 Temp = 302.0229
	-PotEng = -3920.8515 E_bond = 1.3592 E_angle = 1.0645
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8506
	-E_coul = 27121.2867 E_long = -31780.4125 Press = 291.3329
	-Volume = 10777.1955
	+ 2 0.957076 1.38959e-05
	+ 2 104.52 0.00104026
	+---------------- Step 2305000 ----- CPU = 21956.2862 (sec) ----------------
	+TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916
	+PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182
	+E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302
	+Volume = 11084.7284
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 0.956968 1.81647e-05
	- 2 104.52 0.00228686
	----------------- Step 2310000 ----- CPU = 16965.3700 (sec) ----------------
	-TotEng = -3285.7209 KinEng = 651.5801 Temp = 301.9221
	-PotEng = -3937.3009 E_bond = 0.5440 E_angle = 2.0081
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9577
	-E_coul = 27116.0829 E_long = -31779.8936 Press = -219.2406
	-Volume = 10885.5113
	+ 2 0.957046 1.58593e-05
	+ 2 104.52 0.000704905
	+---------------- Step 2310000 ----- CPU = 22004.2096 (sec) ----------------
	+TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289
	+PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781
	+E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121
	+Volume = 11150.9367
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 0.956993 6.03e-06
	- 2 104.52 0.000694694
	----------------- Step 2315000 ----- CPU = 17002.3501 (sec) ----------------
	-TotEng = -3302.5025 KinEng = 665.6279 Temp = 308.4315
	-PotEng = -3968.1304 E_bond = 0.7317 E_angle = 1.0330
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1260
	-E_coul = 27016.4390 E_long = -31780.4601 Press = 838.9901
	-Volume = 10867.0803
	+ 2 0.956989 5.4331e-06
	+ 2 104.52 0.000387576
	+---------------- Step 2315000 ----- CPU = 22052.6274 (sec) ----------------
	+TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491
	+PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137
	+E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448
	+Volume = 10877.9995
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 0.95699 4.40818e-06
	- 2 104.52 0.000405518
	----------------- Step 2320000 ----- CPU = 17039.9065 (sec) ----------------
	-TotEng = -3300.1448 KinEng = 640.2333 Temp = 296.6644
	-PotEng = -3940.3782 E_bond = 1.4682 E_angle = 0.6269
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5351
	-E_coul = 27122.3674 E_long = -31779.3758 Press = -794.3290
	-Volume = 11022.3830
	+ 2 0.956985 1.22184e-05
	+ 2 104.52 0.000785871
	+---------------- Step 2320000 ----- CPU = 22100.9273 (sec) ----------------
	+TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785
	+PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882
	+E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311
	+Volume = 10727.1128
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 0.957032 1.2306e-05
	- 2 104.52 0.00102501
	----------------- Step 2325000 ----- CPU = 17076.7921 (sec) ----------------
	-TotEng = -3293.3401 KinEng = 643.2503 Temp = 298.0624
	-PotEng = -3936.5905 E_bond = 1.0158 E_angle = 1.1518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2671
	-E_coul = 27146.9184 E_long = -31781.9436 Press = -618.3214
	-Volume = 10917.9117
	+ 2 0.956971 6.11614e-06
	+ 2 104.52 0.000393295
	+---------------- Step 2325000 ----- CPU = 22149.3158 (sec) ----------------
	+TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038
	+PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090
	+E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803
	+Volume = 10755.5907
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 0.956995 5.02324e-06
	- 2 104.52 0.000432471
	----------------- Step 2330000 ----- CPU = 17114.0593 (sec) ----------------
	-TotEng = -3319.8081 KinEng = 638.7021 Temp = 295.9549
	-PotEng = -3958.5102 E_bond = 0.0093 E_angle = 1.3794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3272
	-E_coul = 27076.9386 E_long = -31778.1647 Press = -318.0650
	-Volume = 10883.1313
	+ 2 0.956945 8.01595e-06
	+ 2 104.52 0.000628956
	+---------------- Step 2330000 ----- CPU = 22197.9606 (sec) ----------------
	+TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845
	+PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373
	+E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414
	+Volume = 10757.1809
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 0.95704 5.56065e-06
	- 2 104.52 0.000384452
	----------------- Step 2335000 ----- CPU = 17151.5765 (sec) ----------------
	-TotEng = -3330.7279 KinEng = 631.4859 Temp = 292.6111
	-PotEng = -3962.2138 E_bond = 1.3100 E_angle = 1.6944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7952
	-E_coul = 27144.9913 E_long = -31780.0046 Press = -1763.5745
	-Volume = 11065.0013
	+ 2 0.957017 9.22393e-06
	+ 2 104.52 0.000987536
	+---------------- Step 2335000 ----- CPU = 22246.8102 (sec) ----------------
	+TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432
	+PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464
	+E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288
	+Volume = 11034.4656
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 0.95704 4.88237e-06
	- 2 104.52 0.000389329
	----------------- Step 2340000 ----- CPU = 17189.1047 (sec) ----------------
	-TotEng = -3289.5178 KinEng = 635.7585 Temp = 294.5909
	-PotEng = -3925.2763 E_bond = 0.4016 E_angle = 1.7114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8602
	-E_coul = 27122.5643 E_long = -31777.8138 Press = -539.2304
	-Volume = 11142.1992
	+ 2 0.957054 5.51876e-06
	+ 2 104.52 0.000518674
	+---------------- Step 2340000 ----- CPU = 22295.0501 (sec) ----------------
	+TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385
	+PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094
	+E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134
	+Volume = 10935.6076
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 0.956992 6.33445e-06
	- 2 104.52 0.00061359
	----------------- Step 2345000 ----- CPU = 17226.7518 (sec) ----------------
	-TotEng = -3308.6207 KinEng = 646.1498 Temp = 299.4059
	-PotEng = -3954.7704 E_bond = 1.4695 E_angle = 0.6258
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7792
	-E_coul = 27012.4592 E_long = -31776.1041 Press = 870.4071
	-Volume = 10994.9388
	+ 2 0.957043 8.6266e-06
	+ 2 104.52 0.000832706
	+---------------- Step 2345000 ----- CPU = 22343.0358 (sec) ----------------
	+TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713
	+PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345
	+E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197
	+Volume = 10858.6183
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 0.957038 1.1348e-05
	- 2 104.52 0.000638293
	----------------- Step 2350000 ----- CPU = 17263.7590 (sec) ----------------
	-TotEng = -3270.1427 KinEng = 678.1682 Temp = 314.2422
	-PotEng = -3948.3108 E_bond = 0.9717 E_angle = 3.4564
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2881
	-E_coul = 27077.0167 E_long = -31779.0436 Press = -303.3722
	-Volume = 11165.8886
	+ 2 0.957022 8.30878e-06
	+ 2 104.52 0.000528334
	+---------------- Step 2350000 ----- CPU = 22391.6093 (sec) ----------------
	+TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779
	+PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637
	+E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337
	+Volume = 10746.2150
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 0.957007 7.65815e-06
	- 2 104.52 0.000563149
	----------------- Step 2355000 ----- CPU = 17301.9260 (sec) ----------------
	-TotEng = -3370.0612 KinEng = 593.5560 Temp = 275.0355
	-PotEng = -3963.6172 E_bond = 1.4599 E_angle = 1.9889
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6316
	-E_coul = 27041.8167 E_long = -31776.5143 Press = -133.5317
	-Volume = 11010.5343
	+ 2 0.957014 6.75011e-06
	+ 2 104.52 0.000449236
	+---------------- Step 2355000 ----- CPU = 22440.6399 (sec) ----------------
	+TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406
	+PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348
	+E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047
	+Volume = 10839.9048
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 0.957029 5.87252e-06
	- 2 104.52 0.000499142
	----------------- Step 2360000 ----- CPU = 17339.2848 (sec) ----------------
	-TotEng = -3376.7038 KinEng = 597.0600 Temp = 276.6592
	-PotEng = -3973.7637 E_bond = 1.2275 E_angle = 1.9048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3442
	-E_coul = 27090.8928 E_long = -31780.1331 Press = -713.8568
	-Volume = 10830.3184
	+ 2 0.957053 4.62359e-06
	+ 2 104.52 0.000415855
	+---------------- Step 2360000 ----- CPU = 22489.4453 (sec) ----------------
	+TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167
	+PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242
	+E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864
	+Volume = 10898.9556
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 0.956995 4.83071e-06
	- 2 104.52 0.000389455
	----------------- Step 2365000 ----- CPU = 17376.3635 (sec) ----------------
	-TotEng = -3332.5672 KinEng = 631.0779 Temp = 292.4220
	-PotEng = -3963.6451 E_bond = 3.1420 E_angle = 1.4688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9474
	-E_coul = 27020.6870 E_long = -31778.8903 Press = 511.4035
	-Volume = 10939.4641
	+ 2 0.957045 4.93353e-06
	+ 2 104.52 0.000454876
	+---------------- Step 2365000 ----- CPU = 22537.6949 (sec) ----------------
	+TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800
	+PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444
	+E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160
	+Volume = 10824.4859
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 0.957022 4.54858e-06
	- 2 104.52 0.000389729
	----------------- Step 2370000 ----- CPU = 17413.7303 (sec) ----------------
	-TotEng = -3272.6438 KinEng = 644.3111 Temp = 298.5539
	-PotEng = -3916.9549 E_bond = 0.6997 E_angle = 2.1515
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9643
	-E_coul = 27122.1255 E_long = -31776.8959 Press = -96.3672
	-Volume = 11013.7852
	+ 2 0.956991 8.86343e-06
	+ 2 104.52 0.000555219
	+---------------- Step 2370000 ----- CPU = 22586.0428 (sec) ----------------
	+TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731
	+PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619
	+E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562
	+Volume = 10985.8275
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 0.95703 4.31436e-06
	- 2 104.52 0.000372687
	----------------- Step 2375000 ----- CPU = 17451.3649 (sec) ----------------
	-TotEng = -3305.9290 KinEng = 624.5988 Temp = 289.4198
	-PotEng = -3930.5278 E_bond = 1.2498 E_angle = 1.8400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3798
	-E_coul = 27071.9467 E_long = -31778.9441 Press = 1154.0925
	-Volume = 10696.8501
	+ 2 0.957002 8.92326e-06
	+ 2 104.52 0.000605333
	+---------------- Step 2375000 ----- CPU = 22634.8656 (sec) ----------------
	+TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014
	+PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968
	+E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993
	+Volume = 11272.1438
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 0.957057 5.51543e-06
	- 2 104.52 0.000403583
	----------------- Step 2380000 ----- CPU = 17486.9226 (sec) ----------------
	-TotEng = -3282.3391 KinEng = 660.0349 Temp = 305.8398
	-PotEng = -3942.3740 E_bond = 0.6556 E_angle = 2.7611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5256
	-E_coul = 27088.7822 E_long = -31774.0986 Press = 124.2479
	-Volume = 10788.9707
	+ 2 0.957073 8.94709e-06
	+ 2 104.52 0.000894749
	+---------------- Step 2380000 ----- CPU = 22681.0536 (sec) ----------------
	+TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428
	+PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779
	+E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908
	+Volume = 11068.2992
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 0.957043 6.88189e-06
	- 2 104.52 0.000461099
	----------------- Step 2385000 ----- CPU = 17522.5580 (sec) ----------------
	-TotEng = -3270.1143 KinEng = 668.8125 Temp = 309.9071
	-PotEng = -3938.9268 E_bond = 0.3291 E_angle = 1.3470
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9965
	-E_coul = 27101.2976 E_long = -31777.8970 Press = -223.3593
	-Volume = 11065.4332
	+ 2 0.956988 4.33623e-06
	+ 2 104.52 0.000397163
	+---------------- Step 2385000 ----- CPU = 22726.9895 (sec) ----------------
	+TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700
	+PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681
	+E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591
	+Volume = 10726.6757
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 0.957027 7.19747e-06
	- 2 104.52 0.000910754
	----------------- Step 2390000 ----- CPU = 17558.0431 (sec) ----------------
	-TotEng = -3307.4028 KinEng = 673.6291 Temp = 312.1390
	-PotEng = -3981.0319 E_bond = 0.2165 E_angle = 2.4455
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1670
	-E_coul = 27029.1100 E_long = -31775.9709 Press = -84.6797
	-Volume = 11049.6675
	+ 2 0.957023 5.16435e-06
	+ 2 104.52 0.000363741
	+---------------- Step 2390000 ----- CPU = 22771.9470 (sec) ----------------
	+TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064
	+PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075
	+E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767
	+Volume = 10942.2337
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 0.956979 8.34215e-06
	- 2 104.52 0.000499925
	----------------- Step 2395000 ----- CPU = 17593.2594 (sec) ----------------
	-TotEng = -3302.2754 KinEng = 633.9806 Temp = 293.7671
	-PotEng = -3936.2560 E_bond = 1.5330 E_angle = 3.3725
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2665
	-E_coul = 27098.3909 E_long = -31777.8189 Press = -98.1469
	-Volume = 10954.7493
	+ 2 0.957026 7.72182e-06
	+ 2 104.52 0.00076305
	+---------------- Step 2395000 ----- CPU = 22816.7307 (sec) ----------------
	+TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618
	+PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853
	+E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781
	+Volume = 10969.1022
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 0.957028 5.44254e-06
	- 2 104.52 0.000433177
	----------------- Step 2400000 ----- CPU = 17628.3925 (sec) ----------------
	-TotEng = -3296.0382 KinEng = 670.0843 Temp = 310.4964
	-PotEng = -3966.1225 E_bond = 1.3897 E_angle = 4.1827
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9212
	-E_coul = 27083.5428 E_long = -31778.1589 Press = -789.8663
	-Volume = 11054.5145
	+ 2 0.956989 4.48522e-06
	+ 2 104.52 0.000414509
	+---------------- Step 2400000 ----- CPU = 22861.7804 (sec) ----------------
	+TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007
	+PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885
	+E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125
	+Volume = 10940.2258
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 0.957017 1.04773e-05
	- 2 104.52 0.000778428
	----------------- Step 2405000 ----- CPU = 17665.5678 (sec) ----------------
	-TotEng = -3300.8762 KinEng = 690.0104 Temp = 319.7295
	-PotEng = -3990.8866 E_bond = 0.3489 E_angle = 2.6789
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.8251
	-E_coul = 27089.3395 E_long = -31777.0790 Press = -1271.2618
	-Volume = 10965.7568
	+ 2 0.956971 4.48778e-06
	+ 2 104.52 0.000434366
	+---------------- Step 2405000 ----- CPU = 22908.9293 (sec) ----------------
	+TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812
	+PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447
	+E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729
	+Volume = 11148.3676
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 0.956987 8.72047e-06
	- 2 104.52 0.000738708
	----------------- Step 2410000 ----- CPU = 17702.3578 (sec) ----------------
	-TotEng = -3259.9916 KinEng = 646.5070 Temp = 299.5714
	-PotEng = -3906.4986 E_bond = 1.9975 E_angle = 3.3409
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8135
	-E_coul = 27121.5487 E_long = -31776.1992 Press = -152.8169
	-Volume = 11004.0335
	+ 2 0.956968 1.16773e-05
	+ 2 104.52 0.000878683
	+---------------- Step 2410000 ----- CPU = 22955.8213 (sec) ----------------
	+TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950
	+PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893
	+E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025
	+Volume = 10846.2886
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 0.95704 4.56677e-06
	- 2 104.52 0.000440221
	----------------- Step 2415000 ----- CPU = 17739.7392 (sec) ----------------
	-TotEng = -3323.7624 KinEng = 650.7108 Temp = 301.5193
	-PotEng = -3974.4732 E_bond = 1.0762 E_angle = 3.0098
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6629
	-E_coul = 27095.6802 E_long = -31778.9023 Press = -942.6328
	-Volume = 10991.8234
	+ 2 0.956973 9.39784e-06
	+ 2 104.52 0.000644122
	+---------------- Step 2415000 ----- CPU = 23003.9696 (sec) ----------------
	+TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918
	+PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386
	+E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787
	+Volume = 10703.4174
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 0.956985 5.8793e-06
	- 2 104.52 0.000454914
	----------------- Step 2420000 ----- CPU = 17776.7800 (sec) ----------------
	-TotEng = -3243.7517 KinEng = 665.7058 Temp = 308.4676
	-PotEng = -3909.4575 E_bond = 1.6077 E_angle = 1.2673
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8163
	-E_coul = 27138.9965 E_long = -31778.1454 Press = -208.4170
	-Volume = 11026.9634
	+ 2 0.957035 9.14256e-06
	+ 2 104.52 0.000639617
	+---------------- Step 2420000 ----- CPU = 23052.3698 (sec) ----------------
	+TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587
	+PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686
	+E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857
	+Volume = 10961.4083
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 0.957025 1.81097e-05
	- 2 104.52 0.00133525
	----------------- Step 2425000 ----- CPU = 17814.4707 (sec) ----------------
	-TotEng = -3295.9117 KinEng = 635.9282 Temp = 294.6695
	-PotEng = -3931.8399 E_bond = 0.7703 E_angle = 2.2525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8916
	-E_coul = 27145.4215 E_long = -31780.1758 Press = -931.8097
	-Volume = 11036.9013
	+ 2 0.957026 8.73849e-06
	+ 2 104.52 0.000636041
	+---------------- Step 2425000 ----- CPU = 23101.0891 (sec) ----------------
	+TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591
	+PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213
	+E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874
	+Volume = 11198.8713
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 0.957017 8.97718e-06
	- 2 104.52 0.000798633
	----------------- Step 2430000 ----- CPU = 17852.5570 (sec) ----------------
	-TotEng = -3362.6347 KinEng = 615.5196 Temp = 285.2128
	-PotEng = -3978.1543 E_bond = 0.4918 E_angle = 4.5598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1253
	-E_coul = 27050.7969 E_long = -31782.1280 Press = -478.9151
	-Volume = 11147.7684
	+ 2 0.956938 7.21057e-06
	+ 2 104.52 0.000497308
	+---------------- Step 2430000 ----- CPU = 23149.1016 (sec) ----------------
	+TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631
	+PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
	+E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080
	+Volume = 11027.9594
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 0.956955 6.71161e-06
	- 2 104.52 0.000732238
	----------------- Step 2435000 ----- CPU = 17889.6377 (sec) ----------------
	-TotEng = -3272.5236 KinEng = 681.4458 Temp = 315.7610
	-PotEng = -3953.9693 E_bond = 0.8364 E_angle = 3.3219
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8351
	-E_coul = 27026.5858 E_long = -31777.5486 Press = 1236.5450
	-Volume = 10854.6716
	+ 2 0.957031 4.22645e-06
	+ 2 104.52 0.000460096
	+---------------- Step 2435000 ----- CPU = 23196.3126 (sec) ----------------
	+TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943
	+PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183
	+E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226
	+Volume = 10892.0877
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 0.95695 5.2852e-06
	- 2 104.52 0.000382927
	----------------- Step 2440000 ----- CPU = 17927.7866 (sec) ----------------
	-TotEng = -3232.5958 KinEng = 680.8230 Temp = 315.4724
	-PotEng = -3913.4188 E_bond = 2.2647 E_angle = 1.9664
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0765
	-E_coul = 27129.0952 E_long = -31778.8216 Press = 656.9715
	-Volume = 10744.5730
	+ 2 0.957043 7.2278e-06
	+ 2 104.52 0.000553034
	+---------------- Step 2440000 ----- CPU = 23244.7763 (sec) ----------------
	+TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248
	+PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198
	+E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633
	+Volume = 10882.7436
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 0.957007 1.07128e-05
	- 2 104.52 0.00113759
	----------------- Step 2445000 ----- CPU = 17965.2497 (sec) ----------------
	-TotEng = -3357.9507 KinEng = 644.2527 Temp = 298.5269
	-PotEng = -4002.2035 E_bond = 1.4274 E_angle = 0.8480
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.0173
	-E_coul = 26914.9134 E_long = -31780.4097 Press = 2444.6025
	-Volume = 10625.8271
	+ 2 0.956977 4.85279e-06
	+ 2 104.52 0.000495841
	+---------------- Step 2445000 ----- CPU = 23293.3902 (sec) ----------------
	+TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833
	+PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013
	+E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118
	+Volume = 10990.9047
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 0.957013 7.07721e-06
	- 2 104.52 0.000735754
	----------------- Step 2450000 ----- CPU = 18002.7521 (sec) ----------------
	-TotEng = -3301.7944 KinEng = 652.9829 Temp = 302.5721
	-PotEng = -3954.7773 E_bond = 1.4820 E_angle = 1.4716
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8634
	-E_coul = 27053.1186 E_long = -31777.7129 Press = 191.1772
	-Volume = 11015.0351
	+ 2 0.956961 7.12788e-06
	+ 2 104.52 0.000591963
	+---------------- Step 2450000 ----- CPU = 23341.3322 (sec) ----------------
	+TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093
	+PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122
	+E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241
	+Volume = 11044.5523
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 0.957018 5.24979e-06
	- 2 104.52 0.000502534
	----------------- Step 2455000 ----- CPU = 18040.0308 (sec) ----------------
	-TotEng = -3291.7856 KinEng = 627.4249 Temp = 290.7294
	-PotEng = -3919.2105 E_bond = 2.1335 E_angle = 1.0286
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4112
	-E_coul = 27159.0549 E_long = -31777.8387 Press = -262.4107
	-Volume = 10698.7644
	+ 2 0.957029 9.3557e-06
	+ 2 104.52 0.000878606
	+---------------- Step 2455000 ----- CPU = 23389.0059 (sec) ----------------
	+TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340
	+PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671
	+E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939
	+Volume = 10757.2486
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 0.956979 7.46925e-06
	- 2 104.52 0.000705021
	----------------- Step 2460000 ----- CPU = 18076.4199 (sec) ----------------
	-TotEng = -3305.2613 KinEng = 673.6636 Temp = 312.1549
	-PotEng = -3978.9248 E_bond = 2.9540 E_angle = 1.5038
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5963
	-E_coul = 27053.5348 E_long = -31779.5137 Press = -701.2048
	-Volume = 11337.0101
	+ 2 0.956965 7.09362e-06
	+ 2 104.52 0.000582307
	+---------------- Step 2460000 ----- CPU = 23436.7948 (sec) ----------------
	+TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356
	+PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625
	+E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600
	+Volume = 10905.6966
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 0.956981 4.58655e-06
	- 2 104.52 0.000408105
	----------------- Step 2465000 ----- CPU = 18113.4517 (sec) ----------------
	-TotEng = -3249.5611 KinEng = 701.9584 Temp = 325.2659
	-PotEng = -3951.5195 E_bond = 2.7736 E_angle = 0.7698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3362
	-E_coul = 27078.0140 E_long = -31774.4132 Press = -255.2645
	-Volume = 10909.4699
	+ 2 0.95702 1.14175e-05
	+ 2 104.52 0.00104548
	+---------------- Step 2465000 ----- CPU = 23484.2163 (sec) ----------------
	+TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236
	+PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565
	+E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083
	+Volume = 10832.2209
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 0.957023 8.23287e-06
	- 2 104.52 0.000552824
	----------------- Step 2470000 ----- CPU = 18150.6262 (sec) ----------------
	-TotEng = -3242.6998 KinEng = 669.7610 Temp = 310.3466
	-PotEng = -3912.4608 E_bond = 2.0988 E_angle = 1.5266
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2840
	-E_coul = 27112.5872 E_long = -31775.9575 Press = 673.7562
	-Volume = 10944.5687
	+ 2 0.957013 9.47494e-06
	+ 2 104.52 0.00113296
	+---------------- Step 2470000 ----- CPU = 23532.9624 (sec) ----------------
	+TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460
	+PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956
	+E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339
	+Volume = 10885.9897
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 0.956995 8.80875e-06
	- 2 104.52 0.000551903
	----------------- Step 2475000 ----- CPU = 18187.6605 (sec) ----------------
	-TotEng = -3279.6580 KinEng = 681.1168 Temp = 315.6085
	-PotEng = -3960.7748 E_bond = 0.4128 E_angle = 2.1709
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2431
	-E_coul = 27085.6209 E_long = -31777.2225 Press = -624.1195
	-Volume = 11090.3312
	+ 2 0.956926 6.63633e-06
	+ 2 104.52 0.000800878
	+---------------- Step 2475000 ----- CPU = 23581.8532 (sec) ----------------
	+TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170
	+PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115
	+E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021
	+Volume = 10815.2244
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 0.957022 5.47216e-06
	- 2 104.52 0.000385303
	----------------- Step 2480000 ----- CPU = 18225.5110 (sec) ----------------
	-TotEng = -3294.1340 KinEng = 638.3694 Temp = 295.8007
	-PotEng = -3932.5034 E_bond = 2.4121 E_angle = 1.0693
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4558
	-E_coul = 27140.5554 E_long = -31779.9959 Press = -717.1104
	-Volume = 10944.4065
	+ 2 0.95699 7.08005e-06
	+ 2 104.52 0.000602574
	+---------------- Step 2480000 ----- CPU = 23630.9719 (sec) ----------------
	+TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424
	+PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028
	+E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304
	+Volume = 11332.8434
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 0.957061 6.32179e-06
	- 2 104.52 0.000518941
	----------------- Step 2485000 ----- CPU = 18262.8701 (sec) ----------------
	-TotEng = -3238.6780 KinEng = 665.1181 Temp = 308.1952
	-PotEng = -3903.7961 E_bond = 1.0422 E_angle = 1.4662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0358
	-E_coul = 27187.9181 E_long = -31778.2585 Press = -544.4593
	-Volume = 11039.2940
	+ 2 0.956988 9.62542e-06
	+ 2 104.52 0.000858215
	+---------------- Step 2485000 ----- CPU = 23678.9172 (sec) ----------------
	+TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590
	+PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902
	+E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387
	+Volume = 11222.4102
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 0.956965 8.26934e-06
	- 2 104.52 0.00107638
	----------------- Step 2490000 ----- CPU = 18300.0706 (sec) ----------------
	-TotEng = -3325.9133 KinEng = 651.3251 Temp = 301.8040
	-PotEng = -3977.2385 E_bond = 0.8273 E_angle = 1.6972
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0725
	-E_coul = 27038.0813 E_long = -31776.9168 Press = 199.3085
	-Volume = 10829.1566
	+ 2 0.957036 5.7971e-06
	+ 2 104.52 0.000365024
	+---------------- Step 2490000 ----- CPU = 23726.6101 (sec) ----------------
	+TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423
	+PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892
	+E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517
	+Volume = 10980.0508
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 0.956994 6.8237e-06
	- 2 104.52 0.000546059
	----------------- Step 2495000 ----- CPU = 18335.8059 (sec) ----------------
	-TotEng = -3296.1806 KinEng = 644.2755 Temp = 298.5374
	-PotEng = -3940.4562 E_bond = 1.4260 E_angle = 1.2909
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0831
	-E_coul = 27038.3569 E_long = -31777.6130 Press = 911.8590
	-Volume = 11052.2093
	+ 2 0.957001 9.58475e-06
	+ 2 104.52 0.000949648
	+---------------- Step 2495000 ----- CPU = 23773.5374 (sec) ----------------
	+TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688
	+PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288
	+E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812
	+Volume = 11147.2974
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 0.957002 3.98511e-06
	- 2 104.52 0.000390401
	----------------- Step 2500000 ----- CPU = 18373.6043 (sec) ----------------
	-TotEng = -3316.6552 KinEng = 633.1305 Temp = 293.3731
	-PotEng = -3949.7857 E_bond = 1.3908 E_angle = 2.2086
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.3876
	-E_coul = 27122.8901 E_long = -31776.6627 Press = -629.9676
	-Volume = 10876.5535
	-Loop time of 18373.6 on 8 procs for 2500000 steps with 1085 atoms
	-
	-Pair time (%) = 13119.2 (71.4023)
	-Bond time (%) = 1.64635 (0.00896043)
	-Kspce time (%) = 2902.07 (15.7948)
	-Neigh time (%) = 464.894 (2.53023)
	-Comm time (%) = 639.382 (3.4799)
	-Outpt time (%) = 0.228158 (0.00124177)
	-Other time (%) = 1246.21 (6.78263)
	+ 2 0.957022 6.4808e-06
	+ 2 104.52 0.000410855
	+---------------- Step 2500000 ----- CPU = 23820.9684 (sec) ----------------
	+TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020
	+PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465
	+E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212
	+Volume = 10984.5641
	+Loop time of 23821 on 6 procs for 2500000 steps with 1085 atoms

	-FFT time (% of Kspce) = 264.013 (9.09741)
	-FFT Gflps 3d (1d only) = 5.19274 34.7538
	+Pair time (%) = 17822.8 (74.8198)
	+Bond time (%) = 2.7878 (0.0117031)
	+Kspce time (%) = 2773.31 (11.6423)
	+Neigh time (%) = 656.559 (2.75622)
	+Comm time (%) = 879.284 (3.69122)
	+Outpt time (%) = 0.0964928 (0.000405075)
	+Other time (%) = 1686.13 (7.07836)

	-Nlocal: 135.625 ave 143 max 128 min
	-Histogram: 1 1 0 0 2 0 1 2 0 1
	-Nghost: 4415.38 ave 4467 max 4349 min
	-Histogram: 1 1 0 0 1 0 2 1 1 1
	-Neighs: 52055.5 ave 58878 max 46110 min
	-Histogram: 2 0 1 1 1 0 0 1 1 1
	+Nlocal: 180.833 ave 188 max 172 min
	+Histogram: 1 0 0 2 0 0 1 0 0 2
	+Nghost: 5053.83 ave 5092 max 5026 min
	+Histogram: 1 2 0 1 0 0 0 1 0 1
	+Neighs: 68653.7 ave 72070 max 65812 min
	+Histogram: 1 0 1 1 0 1 1 0 0 1

	-Total # of neighbors = 416444
	-Ave neighs/atom = 383.819
	+Total # of neighbors = 411922
	+Ave neighs/atom = 379.652
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 198220
	-Dangerous builds = 23366
	+Neighbor list builds = 198252
	+Dangerous builds = 23287

	# write_restart restart.*.lmp
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.285911
	+ G vector (1/distance) = 0.285652
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.014442
	- estimated relative force accuracy = 4.34916e-05
	+ estimated absolute RMS force accuracy = 0.014586
	+ estimated relative force accuracy = 4.39253e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp
	index 976deb0b0..2edca5e67 100644
	--- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp
	+++ b/examples/USER/fep/CH4hyd/fep01/fep01.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.0785579 0.884485
	-250000 0.249497 0.672474
	-375000 0.468227 0.483171
	-500000 0.699558 0.374081
	-625000 0.86155 0.34934
	-750000 0.603327 0.529765
	-875000 0.506332 0.584693
	-1000000 0.255037 0.774695
	-1125000 0.187388 0.834124
	-1250000 0.120545 0.896585
	-1375000 0.0742771 0.949163
	-1500000 0.0284744 1.00256
	-1625000 0.00160496 1.0359
	-1750000 -0.0416872 1.10122
	-1875000 -0.0538419 1.12112
	-2000000 -0.0735692 1.14871
	-2125000 -0.0918409 1.17959
	-2250000 -0.11692 1.22543
	-2375000 -0.135597 1.2613
	-2500000 -0.156444 1.30333
	+125000 0.0806308 0.881044
	+250000 0.251798 0.66945
	+375000 0.448135 0.502774
	+500000 0.670275 0.384034
	+625000 0.873864 0.343148
	+750000 0.689533 0.484145
	+875000 0.474153 0.600305
	+1000000 0.303566 0.740249
	+1125000 0.165693 0.855143
	+1250000 0.130949 0.88524
	+1375000 0.0518948 0.976114
	+1500000 0.0283335 1.0025
	+1625000 -0.000790228 1.04259
	+1750000 -0.0263791 1.0736
	+1875000 -0.0587947 1.12568
	+2000000 -0.0764999 1.15472
	+2125000 -0.091264 1.17869
	+2250000 -0.11294 1.21778
	+2375000 -0.130721 1.25162
	+2500000 -0.151808 1.29392
	diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
	index 34e6a65d6..21b41f621 100644
	--- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
	+++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
	@@ -1,80 +1,80 @@
	# created by fftool

	print "Methane in TIP4P water"

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp

	pair_style hybrid &
	lj/cut/coul/long 10.0 10.0 &
	lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000

	run 250000

	reset_timestep 0

	variable lambda equal ramp(0.0,1.0)

	fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal 0.05

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}

	# write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps
	index ab8f20eb1..aa2a32449 100644
	--- a/examples/USER/fep/CH4hyd/fep01/log.lammps
	+++ b/examples/USER/fep/CH4hyd/fep01/log.lammps
	@@ -1,5156 +1,5156 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	print "Methane in TIP4P water"
	Methane in TIP4P water

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp
	- 1 = max bonds/atom
	- 6 = max angles/atom
	orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	724 bonds
	+ reading angles ...
	366 angles
	4 = max # of 1-2 neighbors
	3 = max # of 1-3 neighbors
	3 = max # of 1-4 neighbors
	4 = max # of special neighbors

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 0.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 0.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 0.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	0 = # of size 2 clusters
	0 = # of size 3 clusters
	0 = # of size 4 clusters
	360 = # of frozen angles

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 1 1000

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270215
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0258727
	estimated relative force accuracy = 7.7915e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 0.9572 1.71599e-05
	2 104.52 0.00161974
	-Memory usage per processor = 6.56628 Mbytes
	+Memory usage per processor = 5.49587 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -98.9523 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 548.4796 KinEng = 647.4319 Temp = 300.0000
	PotEng = -98.9523 E_bond = 0.0000 E_angle = 0.1685
	E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -203.1677
	-E_coul = 29920.5812 E_long = -29816.5343 Press = 611.7168
	+E_coul = 29920.5812 E_long = -29816.5343 Press = 1377.9650
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.956987 5.37085e-06
	- 2 104.52 0.000387558
	----------------- Step 5000 ----- CPU = 33.3942 (sec) ----------------
	-TotEng = -3321.0930 KinEng = 654.3650 Temp = 303.2126
	-PotEng = -3975.4580 E_bond = 0.0175 E_angle = 0.3281
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5550
	-E_coul = 25326.8455 E_long = -30014.2042 Press = -1123.1167
	-Volume = 11193.6494
	+ 2 0.956968 4.77628e-06
	+ 2 104.52 0.000366538
	+---------------- Step 5000 ----- CPU = 42.1518 (sec) ----------------
	+TotEng = -3261.6530 KinEng = 675.4307 Temp = 312.9738
	+PotEng = -3937.0837 E_bond = 0.0236 E_angle = 0.3781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.8532
	+E_coul = 25375.4347 E_long = -30014.7734 Press = -888.2693
	+Volume = 11066.8588
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956999 1.06148e-05
	- 2 104.52 0.000564695
	----------------- Step 10000 ----- CPU = 69.4186 (sec) ----------------
	-TotEng = -3323.2836 KinEng = 665.3609 Temp = 308.3077
	-PotEng = -3988.6445 E_bond = 0.0175 E_angle = 0.3707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5231
	-E_coul = 25273.5699 E_long = -30017.1257 Press = -0.4711
	-Volume = 10868.1037
	+ 2 0.957012 1.18919e-05
	+ 2 104.52 0.00072573
	+---------------- Step 10000 ----- CPU = 88.2198 (sec) ----------------
	+TotEng = -3350.2405 KinEng = 632.1568 Temp = 292.9220
	+PotEng = -3982.3973 E_bond = 0.1222 E_angle = 0.2802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9283
	+E_coul = 25235.0410 E_long = -30015.7690 Press = 860.1290
	+Volume = 10823.1490
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957057 5.23147e-06
	- 2 104.52 0.000487776
	----------------- Step 15000 ----- CPU = 104.3177 (sec) ----------------
	-TotEng = -3292.6905 KinEng = 636.7244 Temp = 295.0384
	-PotEng = -3929.4149 E_bond = 0.1256 E_angle = 0.6451
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.4625
	-E_coul = 25289.9690 E_long = -30015.6171 Press = 1608.2695
	-Volume = 10777.5871
	+ 2 0.957028 5.94589e-06
	+ 2 104.52 0.000452914
	+---------------- Step 15000 ----- CPU = 133.8343 (sec) ----------------
	+TotEng = -3253.3514 KinEng = 658.5546 Temp = 305.1539
	+PotEng = -3911.9059 E_bond = 0.1628 E_angle = 0.2740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8094
	+E_coul = 25338.6631 E_long = -30013.8153 Press = 965.2953
	+Volume = 10852.2681
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.956946 5.06315e-06
	- 2 104.52 0.000667151
	----------------- Step 20000 ----- CPU = 139.5349 (sec) ----------------
	-TotEng = -3312.4517 KinEng = 655.2283 Temp = 303.6126
	-PotEng = -3967.6800 E_bond = 0.0891 E_angle = 0.3940
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4789
	-E_coul = 25304.9920 E_long = -30016.6340 Press = -295.2331
	-Volume = 10998.9236
	+ 2 0.95701 7.89244e-06
	+ 2 104.52 0.000606133
	+---------------- Step 20000 ----- CPU = 180.0516 (sec) ----------------
	+TotEng = -3335.3868 KinEng = 640.8566 Temp = 296.9532
	+PotEng = -3976.2434 E_bond = 0.1646 E_angle = 0.3530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.3216
	+E_coul = 25251.4611 E_long = -30016.5438 Press = 991.0030
	+Volume = 10827.2117
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.956974 4.91803e-06
	- 2 104.52 0.000413447
	----------------- Step 25000 ----- CPU = 174.5128 (sec) ----------------
	-TotEng = -3285.1685 KinEng = 653.9823 Temp = 303.0352
	-PotEng = -3939.1508 E_bond = 0.0095 E_angle = 0.6281
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4554
	-E_coul = 25324.7126 E_long = -30017.9564 Press = 458.2755
	-Volume = 10832.2240
	+ 2 0.956982 4.95943e-06
	+ 2 104.52 0.000416774
	+---------------- Step 25000 ----- CPU = 225.7045 (sec) ----------------
	+TotEng = -3285.7314 KinEng = 646.3870 Temp = 299.5158
	+PotEng = -3932.1184 E_bond = 0.0967 E_angle = 0.4742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4949
	+E_coul = 25343.9098 E_long = -30015.0940 Press = 241.6040
	+Volume = 10872.6141
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956986 4.38048e-06
	- 2 104.52 0.000463748
	----------------- Step 30000 ----- CPU = 210.0259 (sec) ----------------
	-TotEng = -3329.5401 KinEng = 612.6747 Temp = 283.8946
	-PotEng = -3942.2148 E_bond = 0.0361 E_angle = 0.8512
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7621
	-E_coul = 25266.2828 E_long = -30018.1470 Press = 1120.4110
	-Volume = 10942.2168
	+ 2 0.957056 5.61182e-06
	+ 2 104.52 0.000408936
	+---------------- Step 30000 ----- CPU = 271.2834 (sec) ----------------
	+TotEng = -3318.8395 KinEng = 648.4176 Temp = 300.4567
	+PotEng = -3967.2570 E_bond = 0.1351 E_angle = 0.5602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8163
	+E_coul = 25324.0564 E_long = -30017.8250 Press = -265.2656
	+Volume = 10781.4914
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.957013 5.39331e-06
	- 2 104.52 0.000443648
	----------------- Step 35000 ----- CPU = 246.2302 (sec) ----------------
	-TotEng = -3289.1737 KinEng = 625.1830 Temp = 289.6905
	-PotEng = -3914.3567 E_bond = 0.1647 E_angle = 0.6418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4284
	-E_coul = 25374.3324 E_long = -30015.9239 Press = -453.9890
	-Volume = 11128.8792
	+ 2 0.956985 8.2853e-06
	+ 2 104.52 0.000556762
	+---------------- Step 35000 ----- CPU = 317.2246 (sec) ----------------
	+TotEng = -3299.5940 KinEng = 660.3016 Temp = 305.9634
	+PotEng = -3959.8956 E_bond = 0.3736 E_angle = 1.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1063
	+E_coul = 25324.1309 E_long = -30015.2598 Press = -158.5254
	+Volume = 10876.2249
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957025 1.00258e-05
	- 2 104.52 0.000806246
	----------------- Step 40000 ----- CPU = 281.2248 (sec) ----------------
	-TotEng = -3280.9689 KinEng = 622.8619 Temp = 288.6150
	-PotEng = -3903.8308 E_bond = 0.2205 E_angle = 0.8322
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9427
	-E_coul = 25401.3636 E_long = -30016.1898 Press = 33.4460
	-Volume = 10622.4300
	+ 2 0.957031 6.43591e-06
	+ 2 104.52 0.000614817
	+---------------- Step 40000 ----- CPU = 363.1957 (sec) ----------------
	+TotEng = -3299.9588 KinEng = 667.8986 Temp = 309.4836
	+PotEng = -3967.8574 E_bond = 1.4133 E_angle = 2.0654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4264
	+E_coul = 25295.6354 E_long = -30016.3980 Press = 589.5396
	+Volume = 10735.8951
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956962 5.77182e-06
	- 2 104.52 0.000401965
	----------------- Step 45000 ----- CPU = 315.6451 (sec) ----------------
	-TotEng = -3297.1391 KinEng = 630.2999 Temp = 292.0615
	-PotEng = -3927.4390 E_bond = 0.0429 E_angle = 0.4918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9164
	-E_coul = 25268.6946 E_long = -30015.5848 Press = 1777.4549
	-Volume = 10862.7933
	+ 2 0.956983 6.58241e-06
	+ 2 104.52 0.000493721
	+---------------- Step 45000 ----- CPU = 409.6627 (sec) ----------------
	+TotEng = -3254.7978 KinEng = 649.1467 Temp = 300.7946
	+PotEng = -3903.9444 E_bond = 0.1729 E_angle = 3.7133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.7228
	+E_coul = 25407.0641 E_long = -30015.6174 Press = -714.6113
	+Volume = 11080.9641
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.956971 1.28489e-05
	- 2 104.52 0.00146058
	----------------- Step 50000 ----- CPU = 351.4811 (sec) ----------------
	-TotEng = -3269.6316 KinEng = 643.8576 Temp = 298.3438
	-PotEng = -3913.4892 E_bond = 0.0342 E_angle = 1.0292
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3247
	-E_coul = 25369.2684 E_long = -30015.1456 Press = 73.8082
	-Volume = 11054.7566
	+ 2 0.956917 7.18125e-06
	+ 2 104.52 0.000555664
	+---------------- Step 50000 ----- CPU = 455.8146 (sec) ----------------
	+TotEng = -3219.8680 KinEng = 652.5554 Temp = 302.3740
	+PotEng = -3872.4234 E_bond = 0.7415 E_angle = 3.6026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7208
	+E_coul = 25451.5357 E_long = -30014.0240 Press = -283.5741
	+Volume = 11062.7961
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956956 6.96602e-06
	- 2 104.52 0.000922153
	----------------- Step 55000 ----- CPU = 387.4509 (sec) ----------------
	-TotEng = -3313.1083 KinEng = 664.3501 Temp = 307.8393
	-PotEng = -3977.4584 E_bond = 0.0964 E_angle = 1.3494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5982
	-E_coul = 25270.6552 E_long = -30014.1575 Press = 32.9960
	-Volume = 11034.4010
	+ 2 0.95703 8.65925e-06
	+ 2 104.52 0.000682672
	+---------------- Step 55000 ----- CPU = 502.5687 (sec) ----------------
	+TotEng = -3241.4708 KinEng = 656.6128 Temp = 304.2541
	+PotEng = -3898.0836 E_bond = 0.1563 E_angle = 2.9743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7689
	+E_coul = 25444.1233 E_long = -30013.1064 Press = -847.7078
	+Volume = 10862.9815
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957016 6.40034e-06
	- 2 104.52 0.000426619
	----------------- Step 60000 ----- CPU = 422.7408 (sec) ----------------
	-TotEng = -3304.8708 KinEng = 613.0629 Temp = 284.0745
	-PotEng = -3917.9337 E_bond = 0.0857 E_angle = 0.9546
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4278
	-E_coul = 25348.7100 E_long = -30015.1118 Press = 596.2364
	-Volume = 10702.7572
	+ 2 0.957024 6.999e-06
	+ 2 104.52 0.000467865
	+---------------- Step 60000 ----- CPU = 547.6761 (sec) ----------------
	+TotEng = -3323.3213 KinEng = 657.6342 Temp = 304.7274
	+PotEng = -3980.9555 E_bond = 0.1265 E_angle = 1.3334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3079
	+E_coul = 25304.1427 E_long = -30015.8659 Press = -382.3928
	+Volume = 10833.4955
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.956913 9.47821e-06
	- 2 104.52 0.000742874
	----------------- Step 65000 ----- CPU = 457.7098 (sec) ----------------
	-TotEng = -3295.3881 KinEng = 666.9274 Temp = 309.0336
	-PotEng = -3962.3155 E_bond = 0.0190 E_angle = 0.8209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1342
	-E_coul = 25318.9664 E_long = -30015.2559 Press = -415.9335
	-Volume = 11088.3504
	+ 2 0.957017 6.16431e-06
	+ 2 104.52 0.000698347
	+---------------- Step 65000 ----- CPU = 594.0854 (sec) ----------------
	+TotEng = -3269.5237 KinEng = 652.6305 Temp = 302.4089
	+PotEng = -3922.1543 E_bond = 0.5510 E_angle = 2.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 650.1288
	+E_coul = 25437.7283 E_long = -30012.9309 Press = -1838.8479
	+Volume = 11019.4740
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956933 5.11801e-06
	- 2 104.52 0.000368852
	----------------- Step 70000 ----- CPU = 493.0029 (sec) ----------------
	-TotEng = -3303.6965 KinEng = 652.2978 Temp = 302.2547
	-PotEng = -3955.9943 E_bond = 0.0410 E_angle = 0.8692
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5821
	-E_coul = 25357.9079 E_long = -30013.3946 Press = -912.1836
	-Volume = 10894.5099
	+ 2 0.956962 8.47486e-06
	+ 2 104.52 0.00072569
	+---------------- Step 70000 ----- CPU = 640.7091 (sec) ----------------
	+TotEng = -3250.4962 KinEng = 679.0148 Temp = 314.6345
	+PotEng = -3929.5110 E_bond = 0.6351 E_angle = 2.1948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9926
	+E_coul = 25342.1330 E_long = -30016.4665 Press = 127.8404
	+Volume = 10892.6747
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.95698 8.65804e-06
	- 2 104.52 0.00060091
	----------------- Step 75000 ----- CPU = 529.2123 (sec) ----------------
	-TotEng = -3296.2419 KinEng = 650.8715 Temp = 301.5938
	-PotEng = -3947.1134 E_bond = 0.4759 E_angle = 0.4847
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7404
	-E_coul = 25272.7158 E_long = -30013.5302 Press = 1193.3856
	-Volume = 10860.2470
	+ 2 0.956984 5.3197e-06
	+ 2 104.52 0.000491953
	+---------------- Step 75000 ----- CPU = 687.2848 (sec) ----------------
	+TotEng = -3245.1295 KinEng = 647.0642 Temp = 299.8296
	+PotEng = -3892.1938 E_bond = 0.9918 E_angle = 2.0617
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2054
	+E_coul = 25344.9247 E_long = -30015.3773 Press = 749.8880
	+Volume = 11036.5014
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.957031 7.64961e-06
	- 2 104.52 0.000848638
	----------------- Step 80000 ----- CPU = 563.8906 (sec) ----------------
	-TotEng = -3321.2666 KinEng = 649.2675 Temp = 300.8505
	-PotEng = -3970.5340 E_bond = 0.1435 E_angle = 1.2143
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8089
	-E_coul = 25285.7249 E_long = -30016.4256 Press = 644.5683
	-Volume = 10815.5293
	+ 2 0.956989 1.10749e-05
	+ 2 104.52 0.00095038
	+---------------- Step 80000 ----- CPU = 733.5927 (sec) ----------------
	+TotEng = -3277.7092 KinEng = 659.0808 Temp = 305.3977
	+PotEng = -3936.7900 E_bond = 0.0622 E_angle = 1.2634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1695
	+E_coul = 25324.8367 E_long = -30016.1219 Press = 690.7946
	+Volume = 10661.6681
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957056 7.65295e-06
	- 2 104.52 0.000501964
	----------------- Step 85000 ----- CPU = 599.2373 (sec) ----------------
	-TotEng = -3325.5128 KinEng = 628.6907 Temp = 291.3159
	-PotEng = -3954.2035 E_bond = 0.0578 E_angle = 2.4138
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1837
	-E_coul = 25364.8688 E_long = -30015.7276 Press = -550.7286
	-Volume = 10698.6660
	+ 2 0.95696 1.4632e-05
	+ 2 104.52 0.0014576
	+---------------- Step 85000 ----- CPU = 779.3722 (sec) ----------------
	+TotEng = -3350.1970 KinEng = 644.9031 Temp = 298.8282
	+PotEng = -3995.1001 E_bond = 0.2619 E_angle = 1.7342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6592
	+E_coul = 25291.9437 E_long = -30015.6990 Press = -603.0925
	+Volume = 10883.9729
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.956985 1.09039e-05
	- 2 104.52 0.000700237
	----------------- Step 90000 ----- CPU = 635.0742 (sec) ----------------
	-TotEng = -3272.0785 KinEng = 654.4513 Temp = 303.2526
	-PotEng = -3926.5298 E_bond = 0.3010 E_angle = 0.7387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3088
	-E_coul = 25371.1076 E_long = -30014.9859 Press = -298.9365
	-Volume = 11026.8870
	+ 2 0.957015 9.01738e-06
	+ 2 104.52 0.000584204
	+---------------- Step 90000 ----- CPU = 825.4639 (sec) ----------------
	+TotEng = -3250.1864 KinEng = 667.9152 Temp = 309.4913
	+PotEng = -3918.1017 E_bond = 0.6827 E_angle = 1.8989
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9144
	+E_coul = 25359.0232 E_long = -30013.6208 Press = -22.5886
	+Volume = 10875.0529
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.957021 5.20533e-06
	- 2 104.52 0.000467483
	----------------- Step 95000 ----- CPU = 670.6975 (sec) ----------------
	-TotEng = -3316.3547 KinEng = 642.7476 Temp = 297.8294
	-PotEng = -3959.1023 E_bond = 0.1090 E_angle = 1.2767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6015
	-E_coul = 25302.6967 E_long = -30015.7863 Press = -48.1992
	-Volume = 11138.7042
	+ 2 0.956966 4.45216e-06
	+ 2 104.52 0.000468467
	+---------------- Step 95000 ----- CPU = 871.9788 (sec) ----------------
	+TotEng = -3226.5749 KinEng = 686.4924 Temp = 318.0994
	+PotEng = -3913.0673 E_bond = 0.4594 E_angle = 2.3576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7521
	+E_coul = 25394.0058 E_long = -30017.6422 Press = -590.0308
	+Volume = 11164.9080
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.957049 6.21884e-06
	- 2 104.52 0.000391837
	----------------- Step 100000 ----- CPU = 706.7933 (sec) ----------------
	-TotEng = -3287.6838 KinEng = 642.8174 Temp = 297.8618
	-PotEng = -3930.5012 E_bond = 0.0314 E_angle = 0.7328
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9754
	-E_coul = 25356.4586 E_long = -30017.6994 Press = 98.4266
	-Volume = 10945.9705
	+ 2 0.956965 3.84316e-06
	+ 2 104.52 0.000419589
	+---------------- Step 100000 ----- CPU = 917.8287 (sec) ----------------
	+TotEng = -3299.4886 KinEng = 661.1259 Temp = 306.3454
	+PotEng = -3960.6145 E_bond = 0.2970 E_angle = 0.7014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5829
	+E_coul = 25335.0081 E_long = -30014.2040 Press = -590.0463
	+Volume = 10966.0304
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956983 6.50003e-06
	- 2 104.52 0.000460308
	----------------- Step 105000 ----- CPU = 742.9946 (sec) ----------------
	-TotEng = -3265.7663 KinEng = 656.8284 Temp = 304.3540
	-PotEng = -3922.5947 E_bond = 0.1619 E_angle = 2.4248
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0974
	-E_coul = 25367.5101 E_long = -30012.7887 Press = -132.4058
	-Volume = 11048.5441
	+ 2 0.957028 7.13879e-06
	+ 2 104.52 0.000586686
	+---------------- Step 105000 ----- CPU = 962.8296 (sec) ----------------
	+TotEng = -3289.9948 KinEng = 651.9836 Temp = 302.1091
	+PotEng = -3941.9784 E_bond = 0.2471 E_angle = 1.3715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.8860
	+E_coul = 25369.5967 E_long = -30014.0797 Press = -995.6877
	+Volume = 11013.3668
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957015 5.34272e-06
	- 2 104.52 0.000388389
	----------------- Step 110000 ----- CPU = 778.2267 (sec) ----------------
	-TotEng = -3300.5217 KinEng = 634.0027 Temp = 293.7773
	-PotEng = -3934.5244 E_bond = 1.1968 E_angle = 2.2535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3522
	-E_coul = 25315.6083 E_long = -30014.9352 Press = 172.9116
	-Volume = 11144.5741
	+ 2 0.956939 1.04553e-05
	+ 2 104.52 0.000977278
	+---------------- Step 110000 ----- CPU = 1008.9450 (sec) ----------------
	+TotEng = -3276.5970 KinEng = 618.5929 Temp = 286.6369
	+PotEng = -3895.1899 E_bond = 0.5222 E_angle = 1.5001
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.2747
	+E_coul = 25446.0002 E_long = -30012.4870 Press = -1065.9462
	+Volume = 10924.4868
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956972 7.40784e-06
	- 2 104.52 0.000621655
	----------------- Step 115000 ----- CPU = 813.8283 (sec) ----------------
	-TotEng = -3377.3421 KinEng = 632.8593 Temp = 293.2475
	-PotEng = -4010.2014 E_bond = 0.1255 E_angle = 1.9448
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4285
	-E_coul = 25181.4077 E_long = -30013.1079 Press = 915.6223
	-Volume = 10850.1741
	+ 2 0.957031 6.35306e-06
	+ 2 104.52 0.000479819
	+---------------- Step 115000 ----- CPU = 1055.6698 (sec) ----------------
	+TotEng = -3248.7233 KinEng = 697.8955 Temp = 323.3833
	+PotEng = -3946.6188 E_bond = 0.3911 E_angle = 1.4356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6401
	+E_coul = 25354.7831 E_long = -30015.8687 Press = -529.9856
	+Volume = 10997.6645
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.95708 8.53639e-06
	- 2 104.52 0.000908162
	----------------- Step 120000 ----- CPU = 849.4162 (sec) ----------------
	-TotEng = -3318.8403 KinEng = 645.3431 Temp = 299.0321
	-PotEng = -3964.1834 E_bond = 1.2281 E_angle = 1.0882
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0178
	-E_coul = 25270.1264 E_long = -30016.6440 Press = 575.9664
	-Volume = 10861.2764
	+ 2 0.957048 9.35823e-06
	+ 2 104.52 0.000786696
	+---------------- Step 120000 ----- CPU = 1101.3677 (sec) ----------------
	+TotEng = -3261.9928 KinEng = 660.3334 Temp = 305.9781
	+PotEng = -3922.3262 E_bond = 0.2038 E_angle = 3.0592
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5641
	+E_coul = 25346.7929 E_long = -30013.9463 Press = 366.9393
	+Volume = 10792.0763
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.956997 7.85869e-06
	- 2 104.52 0.000428012
	----------------- Step 125000 ----- CPU = 884.6548 (sec) ----------------
	-TotEng = -3369.1174 KinEng = 634.5236 Temp = 294.0187
	-PotEng = -4003.6410 E_bond = 0.3523 E_angle = 1.0441
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9079
	-E_coul = 25233.9892 E_long = -30011.9345 Press = 440.1733
	-Volume = 10747.6562
	+ 2 0.95703 7.14548e-06
	+ 2 104.52 0.00059386
	+---------------- Step 125000 ----- CPU = 1147.2581 (sec) ----------------
	+TotEng = -3210.8530 KinEng = 637.6372 Temp = 295.4614
	+PotEng = -3848.4902 E_bond = 0.2314 E_angle = 0.9520
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7914
	+E_coul = 25481.9392 E_long = -30015.4041 Press = -753.9689
	+Volume = 11195.2292
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956962 1.47689e-05
	- 2 104.52 0.00107839
	----------------- Step 130000 ----- CPU = 920.8110 (sec) ----------------
	-TotEng = -3270.2202 KinEng = 636.2568 Temp = 294.8218
	-PotEng = -3906.4770 E_bond = 0.1685 E_angle = 0.8491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9679
	-E_coul = 25367.5245 E_long = -30016.9871 Press = 373.3991
	-Volume = 10921.8057
	+ 2 0.956987 9.4431e-06
	+ 2 104.52 0.00107295
	+---------------- Step 130000 ----- CPU = 1194.3133 (sec) ----------------
	+TotEng = -3237.1189 KinEng = 656.3368 Temp = 304.1262
	+PotEng = -3893.4557 E_bond = 0.2412 E_angle = 1.0955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 658.1563
	+E_coul = 25458.0023 E_long = -30010.9510 Press = -1170.2654
	+Volume = 11004.7570
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956982 1.29356e-05
	- 2 104.52 0.000645994
	----------------- Step 135000 ----- CPU = 955.6721 (sec) ----------------
	-TotEng = -3295.6630 KinEng = 637.2490 Temp = 295.2815
	-PotEng = -3932.9120 E_bond = 0.1253 E_angle = 2.0641
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.9900
	-E_coul = 25362.4641 E_long = -30014.5555 Press = -277.0959
	-Volume = 10890.8155
	+ 2 0.95709 1.22165e-05
	+ 2 104.52 0.000883651
	+---------------- Step 135000 ----- CPU = 1240.1596 (sec) ----------------
	+TotEng = -3336.2683 KinEng = 658.5569 Temp = 305.1549
	+PotEng = -3994.8251 E_bond = 0.3943 E_angle = 2.3077
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.5759
	+E_coul = 25258.9883 E_long = -30014.0914 Press = -110.7044
	+Volume = 10907.1110
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.95702 5.67939e-06
	- 2 104.52 0.000421875
	----------------- Step 140000 ----- CPU = 990.6725 (sec) ----------------
	-TotEng = -3242.2456 KinEng = 665.4806 Temp = 308.3632
	-PotEng = -3907.7263 E_bond = 0.0346 E_angle = 1.0790
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8019
	-E_coul = 25314.9154 E_long = -30016.5573 Press = 1467.1199
	-Volume = 10976.0762
	+ 2 0.956975 4.83107e-06
	+ 2 104.52 0.000488248
	+---------------- Step 140000 ----- CPU = 1285.8600 (sec) ----------------
	+TotEng = -3235.3660 KinEng = 691.1155 Temp = 320.2416
	+PotEng = -3926.4815 E_bond = 0.2526 E_angle = 1.8747
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.5012
	+E_coul = 25263.9340 E_long = -30013.0441 Press = 1745.9023
	+Volume = 10890.7152
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.957005 5.41232e-06
	- 2 104.52 0.000656356
	----------------- Step 145000 ----- CPU = 1027.2839 (sec) ----------------
	-TotEng = -3308.6030 KinEng = 628.0534 Temp = 291.0206
	-PotEng = -3936.6564 E_bond = 0.0604 E_angle = 3.4892
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1069
	-E_coul = 25323.1733 E_long = -30017.4863 Press = 489.2142
	-Volume = 10767.7390
	+ 2 0.957001 5.22341e-06
	+ 2 104.52 0.000565075
	+---------------- Step 145000 ----- CPU = 1331.0999 (sec) ----------------
	+TotEng = -3231.9934 KinEng = 698.3624 Temp = 323.5996
	+PotEng = -3930.3558 E_bond = 0.1289 E_angle = 1.0878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9974
	+E_coul = 25335.5893 E_long = -30014.1591 Press = 217.9036
	+Volume = 10984.8547
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957019 6.337e-06
	- 2 104.52 0.000779717
	----------------- Step 150000 ----- CPU = 1062.7448 (sec) ----------------
	-TotEng = -3328.8040 KinEng = 641.5697 Temp = 297.2836
	-PotEng = -3970.3736 E_bond = 0.0949 E_angle = 2.3048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0890
	-E_coul = 25279.5789 E_long = -30017.4412 Press = 259.6486
	-Volume = 10896.9100
	+ 2 0.95702 9.01208e-06
	+ 2 104.52 0.000792029
	+---------------- Step 150000 ----- CPU = 1377.1755 (sec) ----------------
	+TotEng = -3284.2033 KinEng = 640.6539 Temp = 296.8593
	+PotEng = -3924.8572 E_bond = 0.6905 E_angle = 1.6019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3551
	+E_coul = 25366.9114 E_long = -30013.4161 Press = -634.8505
	+Volume = 11002.5408
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.956956 7.66661e-06
	- 2 104.52 0.000628036
	----------------- Step 155000 ----- CPU = 1097.6469 (sec) ----------------
	-TotEng = -3257.8907 KinEng = 667.7115 Temp = 309.3969
	-PotEng = -3925.6022 E_bond = 0.0495 E_angle = 1.8602
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0619
	-E_coul = 25361.2808 E_long = -30014.8544 Press = -64.2985
	-Volume = 10942.5976
	+ 2 0.956992 4.88837e-06
	+ 2 104.52 0.000498395
	+---------------- Step 155000 ----- CPU = 1424.1113 (sec) ----------------
	+TotEng = -3285.0607 KinEng = 645.7119 Temp = 299.2030
	+PotEng = -3930.7726 E_bond = 0.3269 E_angle = 0.8991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0374
	+E_coul = 25364.1352 E_long = -30013.1713 Press = -319.9065
	+Volume = 11022.1151
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.956978 5.02647e-06
	- 2 104.52 0.000420771
	----------------- Step 160000 ----- CPU = 1132.8401 (sec) ----------------
	-TotEng = -3299.9008 KinEng = 661.2584 Temp = 306.4068
	-PotEng = -3961.1592 E_bond = 0.2951 E_angle = 2.2763
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9766
	-E_coul = 25313.3798 E_long = -30016.0869 Press = -679.6140
	-Volume = 11133.1350
	+ 2 0.957014 4.36225e-06
	+ 2 104.52 0.000430434
	+---------------- Step 160000 ----- CPU = 1470.2902 (sec) ----------------
	+TotEng = -3284.8686 KinEng = 669.9561 Temp = 310.4370
	+PotEng = -3954.8247 E_bond = 0.0605 E_angle = 1.0846
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3307
	+E_coul = 25322.8929 E_long = -30013.1935 Press = -177.1609
	+Volume = 10939.6940
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.95702 8.53339e-06
	- 2 104.52 0.00071382
	----------------- Step 165000 ----- CPU = 1169.3718 (sec) ----------------
	-TotEng = -3356.7435 KinEng = 635.0370 Temp = 294.2565
	-PotEng = -3991.7804 E_bond = 0.1010 E_angle = 1.6490
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.4994
	-E_coul = 25241.6785 E_long = -30015.7084 Press = 413.5533
	-Volume = 10916.6760
	+ 2 0.957006 9.67824e-06
	+ 2 104.52 0.000706776
	+---------------- Step 165000 ----- CPU = 1516.3087 (sec) ----------------
	+TotEng = -3255.4074 KinEng = 675.8542 Temp = 313.1700
	+PotEng = -3931.2616 E_bond = 0.7014 E_angle = 0.7025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6234
	+E_coul = 25358.6859 E_long = -30013.9748 Press = 352.9565
	+Volume = 10747.7812
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.956983 8.47911e-06
	- 2 104.52 0.000687827
	----------------- Step 170000 ----- CPU = 1204.3524 (sec) ----------------
	-TotEng = -3303.0066 KinEng = 651.7339 Temp = 301.9934
	-PotEng = -3954.7405 E_bond = 0.2832 E_angle = 1.9595
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5596
	-E_coul = 25308.8340 E_long = -30019.3768 Press = 45.1602
	-Volume = 11010.1763
	+ 2 0.956965 4.77626e-06
	+ 2 104.52 0.000401707
	+---------------- Step 170000 ----- CPU = 1561.5630 (sec) ----------------
	+TotEng = -3258.2644 KinEng = 651.7962 Temp = 302.0223
	+PotEng = -3910.0606 E_bond = 0.2779 E_angle = 0.8190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.7077
	+E_coul = 25416.4394 E_long = -30014.3046 Press = -785.8779
	+Volume = 10943.2420
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957041 8.0816e-06
	- 2 104.52 0.00073782
	----------------- Step 175000 ----- CPU = 1240.4033 (sec) ----------------
	-TotEng = -3328.1277 KinEng = 644.2535 Temp = 298.5272
	-PotEng = -3972.3812 E_bond = 0.8114 E_angle = 2.1331
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1247
	-E_coul = 25257.5092 E_long = -30016.9597 Press = 593.5895
	-Volume = 10867.1608
	+ 2 0.957002 6.06603e-06
	+ 2 104.52 0.000487489
	+---------------- Step 175000 ----- CPU = 1607.9035 (sec) ----------------
	+TotEng = -3324.2215 KinEng = 622.2995 Temp = 288.3544
	+PotEng = -3946.5210 E_bond = 0.0541 E_angle = 0.5692
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3517
	+E_coul = 25358.9376 E_long = -30016.4335 Press = -1174.3802
	+Volume = 11130.0495
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956971 6.01507e-06
	- 2 104.52 0.000481586
	----------------- Step 180000 ----- CPU = 1275.4359 (sec) ----------------
	-TotEng = -3266.9978 KinEng = 650.5932 Temp = 301.4649
	-PotEng = -3917.5910 E_bond = 0.6986 E_angle = 0.8360
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4166
	-E_coul = 25378.6515 E_long = -30015.1937 Press = 393.0343
	-Volume = 10551.2958
	+ 2 0.956991 5.44625e-06
	+ 2 104.52 0.000423557
	+---------------- Step 180000 ----- CPU = 1654.3561 (sec) ----------------
	+TotEng = -3279.6857 KinEng = 612.0161 Temp = 283.5894
	+PotEng = -3891.7018 E_bond = 0.3323 E_angle = 1.2392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1119
	+E_coul = 25443.6203 E_long = -30015.0055 Press = -862.1657
	+Volume = 10980.6252
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956927 5.55239e-06
	- 2 104.52 0.000501055
	----------------- Step 185000 ----- CPU = 1310.9290 (sec) ----------------
	-TotEng = -3295.3799 KinEng = 642.5523 Temp = 297.7389
	-PotEng = -3937.9321 E_bond = 0.1945 E_angle = 0.8638
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.3910
	-E_coul = 25315.9476 E_long = -30018.3290 Press = 604.0445
	-Volume = 10862.6852
	+ 2 0.957017 9.48599e-06
	+ 2 104.52 0.000701994
	+---------------- Step 185000 ----- CPU = 1701.2287 (sec) ----------------
	+TotEng = -3308.2799 KinEng = 595.0199 Temp = 275.7139
	+PotEng = -3903.2998 E_bond = 0.0753 E_angle = 0.6889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2358
	+E_coul = 25359.3732 E_long = -30013.6730 Press = 626.3829
	+Volume = 10787.3922
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.957007 4.34816e-06
	- 2 104.52 0.000412193
	----------------- Step 190000 ----- CPU = 1346.4650 (sec) ----------------
	-TotEng = -3328.0436 KinEng = 627.7979 Temp = 290.9022
	-PotEng = -3955.8415 E_bond = 0.0127 E_angle = 0.8741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7361
	-E_coul = 25373.9612 E_long = -30014.4256 Press = -1429.6623
	-Volume = 10858.2114
	+ 2 0.956959 7.6424e-06
	+ 2 104.52 0.000681996
	+---------------- Step 190000 ----- CPU = 1747.5383 (sec) ----------------
	+TotEng = -3264.3621 KinEng = 639.0031 Temp = 296.0944
	+PotEng = -3903.3653 E_bond = 0.3424 E_angle = 0.7981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5881
	+E_coul = 25413.3057 E_long = -30014.3996 Press = -1002.1916
	+Volume = 11292.6496
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957018 6.16031e-06
	- 2 104.52 0.000446439
	----------------- Step 195000 ----- CPU = 1382.0136 (sec) ----------------
	-TotEng = -3291.0901 KinEng = 676.1613 Temp = 313.3123
	-PotEng = -3967.2513 E_bond = 0.0646 E_angle = 0.3474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6364
	-E_coul = 25290.9563 E_long = -30016.2560 Press = 174.6383
	-Volume = 10832.5321
	+ 2 0.956987 8.1644e-06
	+ 2 104.52 0.000452502
	+---------------- Step 195000 ----- CPU = 1793.2064 (sec) ----------------
	+TotEng = -3354.7260 KinEng = 612.9352 Temp = 284.0153
	+PotEng = -3967.6612 E_bond = 0.1625 E_angle = 0.9645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8442
	+E_coul = 25345.5221 E_long = -30014.1546 Press = -973.5914
	+Volume = 10844.9906
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.956984 9.80354e-06
	- 2 104.52 0.000676548
	----------------- Step 200000 ----- CPU = 1417.8660 (sec) ----------------
	-TotEng = -3306.5756 KinEng = 665.1536 Temp = 308.2117
	-PotEng = -3971.7293 E_bond = 0.0116 E_angle = 0.6262
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6659
	-E_coul = 25291.9318 E_long = -30015.9648 Press = -143.2013
	-Volume = 11076.2383
	+ 2 0.957033 5.12299e-06
	+ 2 104.52 0.000421499
	+---------------- Step 200000 ----- CPU = 1839.0222 (sec) ----------------
	+TotEng = -3281.1087 KinEng = 623.0758 Temp = 288.7141
	+PotEng = -3904.1845 E_bond = 0.0715 E_angle = 1.0939
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0582
	+E_coul = 25408.0308 E_long = -30011.4389 Press = -776.5805
	+Volume = 11038.7545
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.956998 4.87739e-06
	- 2 104.52 0.000453763
	----------------- Step 205000 ----- CPU = 1453.3047 (sec) ----------------
	-TotEng = -3286.9331 KinEng = 655.0435 Temp = 303.5269
	-PotEng = -3941.9765 E_bond = 0.0181 E_angle = 0.7340
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1092
	-E_coul = 25340.4826 E_long = -30011.3203 Press = 43.7754
	-Volume = 10750.0464
	+ 2 0.956978 4.55978e-06
	+ 2 104.52 0.000385713
	+---------------- Step 205000 ----- CPU = 1885.3538 (sec) ----------------
	+TotEng = -3246.6011 KinEng = 653.5378 Temp = 302.8293
	+PotEng = -3900.1389 E_bond = 0.1694 E_angle = 0.3307
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.5200
	+E_coul = 25418.0968 E_long = -30016.2558 Press = -887.2637
	+Volume = 11157.0520
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.956995 6.17744e-06
	- 2 104.52 0.000368971
	----------------- Step 210000 ----- CPU = 1488.2112 (sec) ----------------
	-TotEng = -3308.6248 KinEng = 605.2526 Temp = 280.4554
	-PotEng = -3913.8773 E_bond = 0.2568 E_angle = 0.7976
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.4060
	-E_coul = 25450.0475 E_long = -30016.3853 Press = -1755.9884
	-Volume = 11030.1159
	+ 2 0.956977 8.03622e-06
	+ 2 104.52 0.000924772
	+---------------- Step 210000 ----- CPU = 1932.1321 (sec) ----------------
	+TotEng = -3281.4669 KinEng = 656.1145 Temp = 304.0232
	+PotEng = -3937.5814 E_bond = 0.0614 E_angle = 0.8318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7740
	+E_coul = 25361.3307 E_long = -30017.5793 Press = -207.5765
	+Volume = 10847.7256
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956965 9.5115e-06
	- 2 104.52 0.000752626
	----------------- Step 215000 ----- CPU = 1524.2098 (sec) ----------------
	-TotEng = -3217.6058 KinEng = 680.6052 Temp = 315.3715
	-PotEng = -3898.2111 E_bond = 0.1573 E_angle = 1.1605
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3949
	-E_coul = 25371.6057 E_long = -30015.5295 Press = 317.7564
	-Volume = 11042.1637
	+ 2 0.956961 7.12639e-06
	+ 2 104.52 0.000831357
	+---------------- Step 215000 ----- CPU = 1978.2927 (sec) ----------------
	+TotEng = -3274.7630 KinEng = 668.5510 Temp = 309.7859
	+PotEng = -3943.3140 E_bond = 0.0993 E_angle = 0.7566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.4783
	+E_coul = 25360.1714 E_long = -30015.8195 Press = -695.5255
	+Volume = 11073.6289
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956959 4.64464e-06
	- 2 104.52 0.000403395
	----------------- Step 220000 ----- CPU = 1559.6204 (sec) ----------------
	-TotEng = -3276.2119 KinEng = 634.8841 Temp = 294.1857
	-PotEng = -3911.0960 E_bond = 0.3911 E_angle = 1.1077
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.6338
	-E_coul = 25421.2680 E_long = -30016.4966 Press = -744.1995
	-Volume = 10807.5658
	+ 2 0.956965 6.03075e-06
	+ 2 104.52 0.000521382
	+---------------- Step 220000 ----- CPU = 2024.2877 (sec) ----------------
	+TotEng = -3306.4196 KinEng = 630.5215 Temp = 292.1642
	+PotEng = -3936.9411 E_bond = 0.0255 E_angle = 0.8214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3053
	+E_coul = 25378.5302 E_long = -30015.6236 Press = -520.5682
	+Volume = 10764.0966
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.957039 4.95019e-06
	- 2 104.52 0.000462171
	----------------- Step 225000 ----- CPU = 1594.0402 (sec) ----------------
	-TotEng = -3312.3561 KinEng = 630.7460 Temp = 292.2682
	-PotEng = -3943.1021 E_bond = 0.0554 E_angle = 1.2107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1155
	-E_coul = 25368.0828 E_long = -30015.5665 Press = -1003.4435
	-Volume = 11064.3044
	+ 2 0.957029 7.01426e-06
	+ 2 104.52 0.000511497
	+---------------- Step 225000 ----- CPU = 2070.3525 (sec) ----------------
	+TotEng = -3278.6329 KinEng = 639.6705 Temp = 296.4036
	+PotEng = -3918.3035 E_bond = 0.0866 E_angle = 1.1566
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0165
	+E_coul = 25347.6505 E_long = -30012.2136 Press = 148.7011
	+Volume = 11048.8413
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.956965 5.57468e-06
	- 2 104.52 0.000470281
	----------------- Step 230000 ----- CPU = 1628.5597 (sec) ----------------
	-TotEng = -3299.8556 KinEng = 663.0156 Temp = 307.2210
	-PotEng = -3962.8712 E_bond = 0.0489 E_angle = 0.9690
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5858
	-E_coul = 25353.9259 E_long = -30017.4008 Press = -1089.7603
	-Volume = 11037.6013
	+ 2 0.957002 5.67262e-06
	+ 2 104.52 0.000425866
	+---------------- Step 230000 ----- CPU = 2115.5771 (sec) ----------------
	+TotEng = -3308.3905 KinEng = 656.9594 Temp = 304.4147
	+PotEng = -3965.3499 E_bond = 0.1041 E_angle = 0.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.8971
	+E_coul = 25257.7179 E_long = -30018.8167 Press = 1053.1112
	+Volume = 11021.7748
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.957072 4.35942e-06
	- 2 104.52 0.000363771
	----------------- Step 235000 ----- CPU = 1664.3185 (sec) ----------------
	-TotEng = -3276.3344 KinEng = 646.8033 Temp = 299.7087
	-PotEng = -3923.1378 E_bond = 0.5091 E_angle = 0.8708
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3578
	-E_coul = 25346.2405 E_long = -30013.1160 Press = -428.6228
	-Volume = 11205.2117
	+ 2 0.956992 8.51553e-06
	+ 2 104.52 0.000522681
	+---------------- Step 235000 ----- CPU = 2161.4082 (sec) ----------------
	+TotEng = -3322.2716 KinEng = 637.1935 Temp = 295.2558
	+PotEng = -3959.4651 E_bond = 0.0684 E_angle = 0.5009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.1126
	+E_coul = 25287.7069 E_long = -30015.8540 Press = 715.3348
	+Volume = 10905.8659
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.957021 1.79745e-05
	- 2 104.52 0.00137981
	----------------- Step 240000 ----- CPU = 1699.5062 (sec) ----------------
	-TotEng = -3259.1012 KinEng = 629.0270 Temp = 291.4717
	-PotEng = -3888.1282 E_bond = 1.2064 E_angle = 1.3018
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.8631
	-E_coul = 25398.9276 E_long = -30018.4271 Press = 702.9426
	-Volume = 10798.9411
	+ 2 0.956997 5.34547e-06
	+ 2 104.52 0.000507774
	+---------------- Step 240000 ----- CPU = 2206.5145 (sec) ----------------
	+TotEng = -3322.1988 KinEng = 680.2343 Temp = 315.1996
	+PotEng = -4002.4330 E_bond = 0.1115 E_angle = 1.4446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.1362
	+E_coul = 25270.8471 E_long = -30015.9723 Press = -480.3050
	+Volume = 10834.3737
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.956993 4.84234e-06
	- 2 104.52 0.000408242
	----------------- Step 245000 ----- CPU = 1734.6772 (sec) ----------------
	-TotEng = -3272.8561 KinEng = 655.3895 Temp = 303.6873
	-PotEng = -3928.2456 E_bond = 0.1025 E_angle = 2.3063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4398
	-E_coul = 25331.0106 E_long = -30013.1047 Press = 458.8298
	-Volume = 10923.8697
	+ 2 0.957023 7.16271e-06
	+ 2 104.52 0.000613841
	+---------------- Step 245000 ----- CPU = 2253.1810 (sec) ----------------
	+TotEng = -3216.6028 KinEng = 660.4428 Temp = 306.0288
	+PotEng = -3877.0455 E_bond = 0.3660 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8242
	+E_coul = 25439.8159 E_long = -30014.2423 Press = -192.2300
	+Volume = 10954.1892
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.957036 7.43246e-06
	- 2 104.52 0.000699317
	----------------- Step 250000 ----- CPU = 1770.5658 (sec) ----------------
	-TotEng = -3345.6791 KinEng = 634.5097 Temp = 294.0123
	-PotEng = -3980.1888 E_bond = 3.0173 E_angle = 0.8906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682
	-E_coul = 25293.0290 E_long = -30015.7939 Press = -99.6022
	-Volume = 10884.7897
	-Loop time of 1770.57 on 8 procs for 250000 steps with 1085 atoms
	-
	-Pair time (%) = 1260.21 (71.1753)
	-Bond time (%) = 0.164648 (0.00929919)
	-Kspce time (%) = 275.862 (15.5804)
	-Neigh time (%) = 46.855 (2.64633)
	-Comm time (%) = 64.2984 (3.63152)
	-Outpt time (%) = 0.00271428 (0.0001533)
	-Other time (%) = 123.178 (6.95696)
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+---------------- Step 250000 ----- CPU = 2299.2720 (sec) ----------------
	+TotEng = -3317.8720 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.9558 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 25346.8154 E_long = -30016.1649 Press = -587.3899
	+Volume = 10951.7519
	+Loop time of 2299.27 on 6 procs for 250000 steps with 1085 atoms

	-FFT time (% of Kspce) = 31.8628 (11.5503)
	-FFT Gflps 3d (1d only) = 4.30266 35.2873
	+Pair time (%) = 1705.6 (74.1802)
	+Bond time (%) = 0.273887 (0.0119119)
	+Kspce time (%) = 266.582 (11.5942)
	+Neigh time (%) = 66.0966 (2.87467)
	+Comm time (%) = 91.7757 (3.99151)
	+Outpt time (%) = 0.00291359 (0.000126718)
	+Other time (%) = 168.937 (7.34742)

	-Nlocal: 135.625 ave 146 max 127 min
	-Histogram: 1 0 1 2 1 1 0 1 0 1
	-Nghost: 4335.25 ave 4378 max 4295 min
	-Histogram: 2 0 1 0 1 1 0 2 0 1
	-Neighs: 52038.6 ave 60233 max 45497 min
	-Histogram: 2 0 1 2 0 0 0 1 1 1
	+Nlocal: 180.833 ave 190 max 172 min
	+Histogram: 1 0 1 1 0 0 1 1 0 1
	+Nghost: 5066.83 ave 5116 max 5044 min
	+Histogram: 2 0 3 0 0 0 0 0 0 1
	+Neighs: 68886.7 ave 71528 max 66314 min
	+Histogram: 2 0 0 1 0 0 1 0 1 1

	-Total # of neighbors = 416309
	-Ave neighs/atom = 383.695
	+Total # of neighbors = 413320
	+Ave neighs/atom = 380.94
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 19924
	-Dangerous builds = 2441
	+Neighbor list builds = 19934
	+Dangerous builds = 2476

	reset_timestep 0

	variable lambda equal ramp(0.0,1.0)

	-fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal 0.05

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	360 atoms in group owater
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.285891
	+ G vector (1/distance) = 0.28573
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.014453
	- estimated relative force accuracy = 4.35247e-05
	+ estimated absolute RMS force accuracy = 0.0145422
	+ estimated relative force accuracy = 4.37936e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/tip4p/long/soft lambda 1-2 3-4
	SHAKE stats (type/ave/delta) on step 0
	- 2 0.957036 7.43246e-06
	- 2 104.52 0.000699317
	-Memory usage per processor = 7.76436 Mbytes
	+ 2 0.956956 1.56888e-05
	+ 2 104.52 0.00115842
	+Memory usage per processor = 7.2998 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3345.5968 KinEng = 634.5097 Temp = 294.0123
	-PotEng = -3980.1066 E_bond = 3.0173 E_angle = 0.8906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6682
	-E_coul = 27032.2818 E_long = -31754.9645 Press = -99.4004
	-Volume = 10884.7897
	+TotEng = -3317.7893 KinEng = 637.0838 Temp = 295.2050
	+PotEng = -3954.8731 E_bond = 0.0376 E_angle = 0.9403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.4157
	+E_coul = 27068.4151 E_long = -31737.6818 Press = -586.0302
	+Volume = 10951.7519
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.957035 1.06351e-05
	- 2 104.52 0.00110046
	----------------- Step 5000 ----- CPU = 35.1559 (sec) ----------------
	-TotEng = -3373.4275 KinEng = 655.2010 Temp = 303.5999
	-PotEng = -4028.6286 E_bond = 0.4478 E_angle = 3.3169
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0701
	-E_coul = 26946.6793 E_long = -31757.1427 Press = 607.1653
	-Volume = 10519.8141
	+ 2 0.957022 5.18487e-06
	+ 2 104.52 0.000397825
	+---------------- Step 5000 ----- CPU = 45.8029 (sec) ----------------
	+TotEng = -3210.1147 KinEng = 657.0809 Temp = 304.4710
	+PotEng = -3867.1955 E_bond = 0.0625 E_angle = 1.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6302
	+E_coul = 27096.0003 E_long = -31735.0590 Press = 1070.3816
	+Volume = 11132.4310
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956959 6.41312e-06
	- 2 104.52 0.000391357
	----------------- Step 10000 ----- CPU = 71.1188 (sec) ----------------
	-TotEng = -3342.8342 KinEng = 630.1650 Temp = 291.9990
	-PotEng = -3972.9992 E_bond = 0.2626 E_angle = 1.4918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9109
	-E_coul = 27025.9028 E_long = -31756.5673 Press = -54.6542
	-Volume = 11089.6701
	+ 2 0.957017 4.53181e-06
	+ 2 104.52 0.000404742
	+---------------- Step 10000 ----- CPU = 91.8943 (sec) ----------------
	+TotEng = -3279.5294 KinEng = 643.3725 Temp = 298.1190
	+PotEng = -3922.9019 E_bond = 0.1620 E_angle = 1.3446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3192
	+E_coul = 27058.1261 E_long = -31736.8538 Press = 654.9338
	+Volume = 10973.0228
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957037 1.03248e-05
	- 2 104.52 0.000597708
	----------------- Step 15000 ----- CPU = 105.7705 (sec) ----------------
	-TotEng = -3313.6670 KinEng = 619.7544 Temp = 287.1751
	-PotEng = -3933.4214 E_bond = 0.0427 E_angle = 1.1115
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3008
	-E_coul = 27085.4484 E_long = -31756.3248 Press = -346.0555
	-Volume = 11097.9361
	+ 2 0.957008 6.0649e-06
	+ 2 104.52 0.000424725
	+---------------- Step 15000 ----- CPU = 137.8261 (sec) ----------------
	+TotEng = -3239.0235 KinEng = 653.4613 Temp = 302.7938
	+PotEng = -3892.4848 E_bond = 0.2169 E_angle = 1.3733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.0443
	+E_coul = 27103.0568 E_long = -31739.1761 Press = 577.7604
	+Volume = 10892.4178
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.956964 1.11917e-05
	- 2 104.52 0.000982033
	----------------- Step 20000 ----- CPU = 141.1655 (sec) ----------------
	-TotEng = -3375.7199 KinEng = 639.5846 Temp = 296.3638
	-PotEng = -4015.3045 E_bond = 0.5330 E_angle = 0.6737
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.7771
	-E_coul = 26943.7643 E_long = -31755.0526 Press = 653.7652
	-Volume = 10741.0465
	+ 2 0.956991 8.34477e-06
	+ 2 104.52 0.000670139
	+---------------- Step 20000 ----- CPU = 183.6646 (sec) ----------------
	+TotEng = -3345.5191 KinEng = 629.9077 Temp = 291.8798
	+PotEng = -3975.4268 E_bond = 0.0933 E_angle = 2.5915
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 856.7924
	+E_coul = 26904.1424 E_long = -31739.0464 Press = 2100.3988
	+Volume = 10886.1187
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.957027 7.52904e-06
	- 2 104.52 0.00070436
	----------------- Step 25000 ----- CPU = 176.8494 (sec) ----------------
	-TotEng = -3335.8982 KinEng = 638.2406 Temp = 295.7410
	-PotEng = -3974.1387 E_bond = 0.1049 E_angle = 1.2994
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8334
	-E_coul = 27056.4116 E_long = -31755.7881 Press = -508.2948
	-Volume = 10935.7210
	+ 2 0.957021 4.23416e-06
	+ 2 104.52 0.000422409
	+---------------- Step 25000 ----- CPU = 229.8620 (sec) ----------------
	+TotEng = -3306.8400 KinEng = 650.5061 Temp = 301.4245
	+PotEng = -3957.3461 E_bond = 0.1685 E_angle = 1.1100
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8771
	+E_coul = 26996.1358 E_long = -31735.6375 Press = 1059.3837
	+Volume = 10767.7219
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956953 1.04379e-05
	- 2 104.52 0.00080146
	----------------- Step 30000 ----- CPU = 214.5402 (sec) ----------------
	-TotEng = -3257.5219 KinEng = 672.5896 Temp = 311.6573
	-PotEng = -3930.1115 E_bond = 0.2243 E_angle = 1.2136
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4041
	-E_coul = 27057.3338 E_long = -31755.2873 Press = 324.9498
	-Volume = 11066.3228
	+ 2 0.957031 6.53054e-06
	+ 2 104.52 0.000717541
	+---------------- Step 30000 ----- CPU = 278.5219 (sec) ----------------
	+TotEng = -3235.6639 KinEng = 690.8332 Temp = 320.1108
	+PotEng = -3926.4971 E_bond = 0.2780 E_angle = 1.7477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3939
	+E_coul = 27080.1784 E_long = -31735.0950 Press = -361.9679
	+Volume = 11132.1699
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.957016 5.20126e-06
	- 2 104.52 0.000479532
	----------------- Step 35000 ----- CPU = 250.8970 (sec) ----------------
	-TotEng = -3207.3771 KinEng = 682.1105 Temp = 316.0690
	-PotEng = -3889.4876 E_bond = 0.1290 E_angle = 2.0899
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.0853
	-E_coul = 27181.3415 E_long = -31755.1333 Press = -725.8747
	-Volume = 10998.3317
	+ 2 0.956977 6.73399e-06
	+ 2 104.52 0.000555424
	+---------------- Step 35000 ----- CPU = 327.5849 (sec) ----------------
	+TotEng = -3271.9853 KinEng = 644.1546 Temp = 298.4814
	+PotEng = -3916.1398 E_bond = 0.2605 E_angle = 1.3362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3578
	+E_coul = 27089.0814 E_long = -31738.1758 Press = 155.4860
	+Volume = 10834.2100
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.956974 5.49337e-06
	- 2 104.52 0.000473278
	----------------- Step 40000 ----- CPU = 287.6608 (sec) ----------------
	-TotEng = -3289.1783 KinEng = 662.6674 Temp = 307.0596
	-PotEng = -3951.8456 E_bond = 0.6738 E_angle = 3.5457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3900
	-E_coul = 27061.6039 E_long = -31755.0591 Press = -74.1515
	-Volume = 10977.8622
	+ 2 0.957033 1.10618e-05
	+ 2 104.52 0.000971595
	+---------------- Step 40000 ----- CPU = 376.1343 (sec) ----------------
	+TotEng = -3276.8256 KinEng = 641.3795 Temp = 297.1955
	+PotEng = -3918.2052 E_bond = 0.4366 E_angle = 1.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8583
	+E_coul = 27094.7897 E_long = -31738.5456 Press = -333.6602
	+Volume = 11165.6815
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956998 9.60295e-06
	- 2 104.52 0.00132903
	----------------- Step 45000 ----- CPU = 324.9974 (sec) ----------------
	-TotEng = -3311.0184 KinEng = 663.6963 Temp = 307.5364
	-PotEng = -3974.7147 E_bond = 2.1927 E_angle = 1.4684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5145
	-E_coul = 27018.4692 E_long = -31756.3596 Press = 52.4469
	-Volume = 11076.7143
	+ 2 0.956991 7.27808e-06
	+ 2 104.52 0.000462359
	+---------------- Step 45000 ----- CPU = 423.0380 (sec) ----------------
	+TotEng = -3305.4768 KinEng = 633.2454 Temp = 293.4264
	+PotEng = -3938.7223 E_bond = 0.0892 E_angle = 0.3176
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8690
	+E_coul = 27051.3895 E_long = -31737.3876 Press = 528.0387
	+Volume = 10682.9279
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957036 5.35383e-06
	- 2 104.52 0.000568066
	----------------- Step 50000 ----- CPU = 362.5080 (sec) ----------------
	-TotEng = -3364.0808 KinEng = 639.3230 Temp = 296.2426
	-PotEng = -4003.4038 E_bond = 0.0561 E_angle = 2.7202
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3542
	-E_coul = 27044.4007 E_long = -31758.9350 Press = -564.2494
	-Volume = 10807.8653
	+ 2 0.957027 4.95492e-06
	+ 2 104.52 0.000572622
	+---------------- Step 50000 ----- CPU = 471.6422 (sec) ----------------
	+TotEng = -3286.8480 KinEng = 655.6879 Temp = 303.8255
	+PotEng = -3942.5359 E_bond = 0.8049 E_angle = 1.2430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.9839
	+E_coul = 27020.5102 E_long = -31737.0779 Press = 713.1284
	+Volume = 10920.1944
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956996 4.71829e-06
	- 2 104.52 0.00036844
	----------------- Step 55000 ----- CPU = 399.2996 (sec) ----------------
	-TotEng = -3338.3060 KinEng = 620.6648 Temp = 287.5970
	-PotEng = -3958.9709 E_bond = 0.7375 E_angle = 1.5729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5929
	-E_coul = 27041.9142 E_long = -31755.7883 Press = -10.0578
	-Volume = 10983.4255
	+ 2 0.957032 8.86739e-06
	+ 2 104.52 0.000979198
	+---------------- Step 55000 ----- CPU = 520.4179 (sec) ----------------
	+TotEng = -3289.5937 KinEng = 660.5791 Temp = 306.0920
	+PotEng = -3950.1728 E_bond = 0.0604 E_angle = 1.3416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2528
	+E_coul = 27113.2838 E_long = -31736.1115 Press = -1018.0653
	+Volume = 10630.5483
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957001 6.83696e-06
	- 2 104.52 0.000640195
	----------------- Step 60000 ----- CPU = 436.1191 (sec) ----------------
	-TotEng = -3301.4770 KinEng = 671.2000 Temp = 311.0134
	-PotEng = -3972.6770 E_bond = 0.3103 E_angle = 0.5551
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 845.1214
	-E_coul = 26937.1935 E_long = -31755.8573 Press = 1886.9914
	-Volume = 10955.2176
	+ 2 0.957001 4.40006e-06
	+ 2 104.52 0.000445069
	+---------------- Step 60000 ----- CPU = 569.3118 (sec) ----------------
	+TotEng = -3291.2307 KinEng = 630.5979 Temp = 292.1996
	+PotEng = -3921.8286 E_bond = 0.0866 E_angle = 0.7558
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5626
	+E_coul = 27050.3718 E_long = -31736.6054 Press = 850.8037
	+Volume = 10836.7407
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957021 1.82913e-05
	- 2 104.52 0.00119104
	----------------- Step 65000 ----- CPU = 473.1803 (sec) ----------------
	-TotEng = -3285.0176 KinEng = 652.8720 Temp = 302.5208
	-PotEng = -3937.8897 E_bond = 0.5604 E_angle = 1.0215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2896
	-E_coul = 27103.8656 E_long = -31751.6268 Press = -41.3831
	-Volume = 10662.6410
	+ 2 0.956969 6.93331e-06
	+ 2 104.52 0.000584579
	+---------------- Step 65000 ----- CPU = 618.2085 (sec) ----------------
	+TotEng = -3323.7501 KinEng = 652.3679 Temp = 302.2872
	+PotEng = -3976.1180 E_bond = 0.2765 E_angle = 1.4066
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6808
	+E_coul = 27027.6008 E_long = -31738.0827 Press = -305.9971
	+Volume = 10874.4089
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956992 4.35102e-06
	- 2 104.52 0.000460112
	----------------- Step 70000 ----- CPU = 509.8912 (sec) ----------------
	-TotEng = -3269.9962 KinEng = 648.7933 Temp = 300.6308
	-PotEng = -3918.7895 E_bond = 0.3729 E_angle = 1.6479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5090
	-E_coul = 27121.9925 E_long = -31753.3118 Press = -870.0823
	-Volume = 11257.7335
	+ 2 0.956991 2.20985e-05
	+ 2 104.52 0.000944368
	+---------------- Step 70000 ----- CPU = 667.1622 (sec) ----------------
	+TotEng = -3335.3906 KinEng = 642.7675 Temp = 297.8386
	+PotEng = -3978.1580 E_bond = 0.7591 E_angle = 1.7600
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0040
	+E_coul = 27012.3058 E_long = -31739.9870 Press = 133.3509
	+Volume = 10784.1991
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957019 8.22886e-06
	- 2 104.52 0.000554664
	----------------- Step 75000 ----- CPU = 546.6825 (sec) ----------------
	-TotEng = -3273.9195 KinEng = 650.7403 Temp = 301.5330
	-PotEng = -3924.6598 E_bond = 0.2456 E_angle = 1.5451
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.4593
	-E_coul = 27086.8695 E_long = -31752.7793 Press = 193.3401
	-Volume = 10838.9496
	+ 2 0.957006 1.81215e-05
	+ 2 104.52 0.00109075
	+---------------- Step 75000 ----- CPU = 715.0514 (sec) ----------------
	+TotEng = -3282.0875 KinEng = 640.0487 Temp = 296.5788
	+PotEng = -3922.1362 E_bond = 0.1134 E_angle = 2.1346
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.1429
	+E_coul = 27036.0722 E_long = -31737.5992 Press = 938.1891
	+Volume = 10914.6264
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.957012 6.55464e-06
	- 2 104.52 0.000521488
	----------------- Step 80000 ----- CPU = 584.4374 (sec) ----------------
	-TotEng = -3309.5504 KinEng = 633.8361 Temp = 293.7001
	-PotEng = -3943.3866 E_bond = 0.6912 E_angle = 1.3969
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8230
	-E_coul = 27112.8074 E_long = -31755.1051 Press = -1070.6775
	-Volume = 11047.9153
	+ 2 0.956994 8.25194e-06
	+ 2 104.52 0.000479215
	+---------------- Step 80000 ----- CPU = 763.0254 (sec) ----------------
	+TotEng = -3338.7488 KinEng = 622.8591 Temp = 288.6137
	+PotEng = -3961.6079 E_bond = 0.0699 E_angle = 2.6516
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9562
	+E_coul = 27027.0890 E_long = -31737.3747 Press = -71.8923
	+Volume = 10875.1683
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957027 6.39994e-06
	- 2 104.52 0.000541753
	----------------- Step 85000 ----- CPU = 622.2561 (sec) ----------------
	-TotEng = -3321.7675 KinEng = 694.9106 Temp = 322.0002
	-PotEng = -4016.6781 E_bond = 0.0297 E_angle = 0.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.5481
	-E_coul = 26920.7074 E_long = -31757.6042 Press = 1311.9034
	-Volume = 10719.8095
	+ 2 0.956989 7.45287e-06
	+ 2 104.52 0.000507058
	+---------------- Step 85000 ----- CPU = 811.2383 (sec) ----------------
	+TotEng = -3264.7654 KinEng = 649.8485 Temp = 301.1198
	+PotEng = -3914.6139 E_bond = 0.8795 E_angle = 2.7008
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6112
	+E_coul = 27102.6178 E_long = -31737.4231 Press = -136.8185
	+Volume = 10933.7508
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.957011 5.11653e-06
	- 2 104.52 0.000480074
	----------------- Step 90000 ----- CPU = 658.8841 (sec) ----------------
	-TotEng = -3270.3617 KinEng = 675.6234 Temp = 313.0630
	-PotEng = -3945.9851 E_bond = 0.5409 E_angle = 0.6956
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1338
	-E_coul = 27061.5606 E_long = -31752.9159 Press = 52.2547
	-Volume = 11099.2468
	+ 2 0.957052 5.98695e-06
	+ 2 104.52 0.000367235
	+---------------- Step 90000 ----- CPU = 860.0198 (sec) ----------------
	+TotEng = -3270.7300 KinEng = 644.8527 Temp = 298.8049
	+PotEng = -3915.5827 E_bond = 0.0863 E_angle = 2.5878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7960
	+E_coul = 27044.4646 E_long = -31735.5175 Press = 612.1084
	+Volume = 11191.2010
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956998 6.19258e-06
	- 2 104.52 0.000491002
	----------------- Step 95000 ----- CPU = 696.3341 (sec) ----------------
	-TotEng = -3327.9192 KinEng = 624.1813 Temp = 289.2264
	-PotEng = -3952.1005 E_bond = 0.1482 E_angle = 0.4404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0960
	-E_coul = 27058.5809 E_long = -31754.3660 Press = 153.6659
	-Volume = 10821.2584
	+ 2 0.956995 5.63229e-06
	+ 2 104.52 0.00054231
	+---------------- Step 95000 ----- CPU = 908.5084 (sec) ----------------
	+TotEng = -3281.0225 KinEng = 630.3383 Temp = 292.0793
	+PotEng = -3911.3609 E_bond = 0.2972 E_angle = 0.6262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1500
	+E_coul = 27068.5928 E_long = -31738.0270 Press = 190.1640
	+Volume = 11036.8858
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.957036 7.20936e-06
	- 2 104.52 0.000603089
	----------------- Step 100000 ----- CPU = 733.9854 (sec) ----------------
	-TotEng = -3345.0405 KinEng = 634.8043 Temp = 294.1488
	-PotEng = -3979.8448 E_bond = 0.1928 E_angle = 1.1775
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.2169
	-E_coul = 27024.8951 E_long = -31752.3271 Press = -298.1814
	-Volume = 11012.9674
	+ 2 0.956979 7.37557e-06
	+ 2 104.52 0.000610369
	+---------------- Step 100000 ----- CPU = 956.8882 (sec) ----------------
	+TotEng = -3321.8796 KinEng = 626.4823 Temp = 290.2926
	+PotEng = -3948.3620 E_bond = 0.0739 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2777
	+E_coul = 27025.9343 E_long = -31734.1899 Press = 332.8049
	+Volume = 10882.5339
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.957046 6.27201e-06
	- 2 104.52 0.000475596
	----------------- Step 105000 ----- CPU = 771.6108 (sec) ----------------
	-TotEng = -3222.1540 KinEng = 657.1505 Temp = 304.5033
	-PotEng = -3879.3045 E_bond = 0.2734 E_angle = 0.3950
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9349
	-E_coul = 27130.9544 E_long = -31755.8621 Press = 949.3860
	-Volume = 10760.8802
	+ 2 0.956949 1.14982e-05
	+ 2 104.52 0.00145312
	+---------------- Step 105000 ----- CPU = 1005.5195 (sec) ----------------
	+TotEng = -3309.1607 KinEng = 618.2082 Temp = 286.4586
	+PotEng = -3927.3689 E_bond = 0.1354 E_angle = 1.0053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.1024
	+E_coul = 27131.2253 E_long = -31738.8372 Press = -730.0264
	+Volume = 10737.1084
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957037 7.67487e-06
	- 2 104.52 0.000712219
	----------------- Step 110000 ----- CPU = 808.7991 (sec) ----------------
	-TotEng = -3248.1232 KinEng = 664.6307 Temp = 307.9694
	-PotEng = -3912.7539 E_bond = 0.1746 E_angle = 1.2020
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1030
	-E_coul = 27143.6714 E_long = -31754.9050 Press = -299.1119
	-Volume = 10749.2399
	+ 2 0.956957 9.17896e-06
	+ 2 104.52 0.000800969
	+---------------- Step 110000 ----- CPU = 1054.4470 (sec) ----------------
	+TotEng = -3271.4493 KinEng = 660.8804 Temp = 306.2316
	+PotEng = -3932.3298 E_bond = 0.3002 E_angle = 1.1945
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6492
	+E_coul = 27075.4525 E_long = -31739.9261 Press = -158.8395
	+Volume = 10955.4191
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956999 7.99482e-06
	- 2 104.52 0.000541692
	----------------- Step 115000 ----- CPU = 846.0540 (sec) ----------------
	-TotEng = -3317.7499 KinEng = 652.7459 Temp = 302.4623
	-PotEng = -3970.4958 E_bond = 0.0896 E_angle = 0.6252
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8921
	-E_coul = 27093.9936 E_long = -31756.0963 Press = -1274.4692
	-Volume = 10963.3920
	+ 2 0.957021 7.42143e-06
	+ 2 104.52 0.00055615
	+---------------- Step 115000 ----- CPU = 1103.2844 (sec) ----------------
	+TotEng = -3248.1267 KinEng = 669.8718 Temp = 310.3979
	+PotEng = -3917.9985 E_bond = 0.2315 E_angle = 0.4127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0717
	+E_coul = 27007.7960 E_long = -31737.5105 Press = 1322.8682
	+Volume = 11048.4982
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.95698 4.94282e-06
	- 2 104.52 0.000367987
	----------------- Step 120000 ----- CPU = 884.1949 (sec) ----------------
	-TotEng = -3290.8484 KinEng = 614.6950 Temp = 284.8307
	-PotEng = -3905.5434 E_bond = 0.0622 E_angle = 0.3499
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5604
	-E_coul = 27109.3412 E_long = -31755.8572 Press = -28.8018
	-Volume = 11217.1631
	+ 2 0.956999 7.96671e-06
	+ 2 104.52 0.000579283
	+---------------- Step 120000 ----- CPU = 1151.4571 (sec) ----------------
	+TotEng = -3310.0145 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3947.2391 E_bond = 0.1451 E_angle = 0.5016
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.4019
	+E_coul = 27008.4440 E_long = -31738.7316 Press = 646.2746
	+Volume = 10934.9299
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.956926 9.03909e-06
	- 2 104.52 0.000818826
	----------------- Step 125000 ----- CPU = 921.8696 (sec) ----------------
	-TotEng = -3344.3205 KinEng = 633.7563 Temp = 293.6631
	-PotEng = -3978.0768 E_bond = 0.2753 E_angle = 0.5039
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5887
	-E_coul = 26975.2670 E_long = -31750.7116 Press = 1117.2886
	-Volume = 10802.2517
	+ 2 0.956952 6.01232e-06
	+ 2 104.52 0.000654633
	+---------------- Step 125000 ----- CPU = 1199.7230 (sec) ----------------
	+TotEng = -3281.0934 KinEng = 619.3915 Temp = 287.0069
	+PotEng = -3900.4849 E_bond = 0.1590 E_angle = 1.1067
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7803
	+E_coul = 27079.9763 E_long = -31737.5072 Press = 717.9892
	+Volume = 10972.8750
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.957055 9.39943e-06
	- 2 104.52 0.00128167
	----------------- Step 130000 ----- CPU = 958.2221 (sec) ----------------
	-TotEng = -3224.1055 KinEng = 680.8672 Temp = 315.4929
	-PotEng = -3904.9726 E_bond = 0.1316 E_angle = 0.4640
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.4596
	-E_coul = 27097.8361 E_long = -31753.8639 Press = 645.9379
	-Volume = 10837.8102
	+ 2 0.957033 5.59519e-06
	+ 2 104.52 0.000531758
	+---------------- Step 130000 ----- CPU = 1245.8974 (sec) ----------------
	+TotEng = -3344.7481 KinEng = 653.8682 Temp = 302.9823
	+PotEng = -3998.6163 E_bond = 0.1029 E_angle = 0.7229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3354
	+E_coul = 26984.0494 E_long = -31737.8269 Press = -172.3705
	+Volume = 10862.9715
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956947 5.7033e-06
	- 2 104.52 0.000440605
	----------------- Step 135000 ----- CPU = 992.9544 (sec) ----------------
	-TotEng = -3299.9416 KinEng = 651.5205 Temp = 301.8945
	-PotEng = -3951.4621 E_bond = 0.1543 E_angle = 0.7856
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9887
	-E_coul = 27010.1605 E_long = -31754.5513 Press = 713.9874
	-Volume = 11027.7801
	+ 2 0.957036 9.73056e-06
	+ 2 104.52 0.000871463
	+---------------- Step 135000 ----- CPU = 1292.2272 (sec) ----------------
	+TotEng = -3302.2800 KinEng = 641.2780 Temp = 297.1485
	+PotEng = -3943.5580 E_bond = 0.0789 E_angle = 1.3995
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.5185
	+E_coul = 27118.2677 E_long = -31735.8225 Press = -1578.2513
	+Volume = 11143.2818
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.956957 8.96436e-06
	- 2 104.52 0.000819386
	----------------- Step 140000 ----- CPU = 1028.6553 (sec) ----------------
	-TotEng = -3296.4551 KinEng = 658.2221 Temp = 304.9998
	-PotEng = -3954.6772 E_bond = 0.2258 E_angle = 0.4525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0292
	-E_coul = 27011.3348 E_long = -31755.7196 Press = 1310.2198
	-Volume = 10714.0769
	+ 2 0.956975 4.22525e-06
	+ 2 104.52 0.000410356
	+---------------- Step 140000 ----- CPU = 1338.5107 (sec) ----------------
	+TotEng = -3334.9250 KinEng = 645.6175 Temp = 299.1593
	+PotEng = -3980.5425 E_bond = 0.1562 E_angle = 1.4451
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.6984
	+E_coul = 26944.0599 E_long = -31735.9020 Press = 851.2756
	+Volume = 10953.8988
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.957026 8.42463e-06
	- 2 104.52 0.000915283
	----------------- Step 145000 ----- CPU = 1064.1359 (sec) ----------------
	-TotEng = -3239.4001 KinEng = 659.2183 Temp = 305.4614
	-PotEng = -3898.6184 E_bond = 0.0464 E_angle = 0.6919
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6705
	-E_coul = 27084.9956 E_long = -31756.0228 Press = 669.3812
	-Volume = 11233.9461
	+ 2 0.957007 4.22112e-06
	+ 2 104.52 0.000396806
	+---------------- Step 145000 ----- CPU = 1384.3878 (sec) ----------------
	+TotEng = -3255.6490 KinEng = 660.9967 Temp = 306.2855
	+PotEng = -3916.6456 E_bond = 0.1446 E_angle = 2.0249
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4165
	+E_coul = 27115.4315 E_long = -31735.6630 Press = -962.4281
	+Volume = 11180.1163
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.956912 5.76326e-06
	- 2 104.52 0.000394202
	----------------- Step 150000 ----- CPU = 1099.3320 (sec) ----------------
	-TotEng = -3235.7834 KinEng = 662.8851 Temp = 307.1605
	-PotEng = -3898.6685 E_bond = 0.1454 E_angle = 0.2200
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6138
	-E_coul = 27095.9143 E_long = -31750.5620 Press = 362.9073
	-Volume = 11106.2303
	+ 2 0.956991 6.00102e-06
	+ 2 104.52 0.00041542
	+---------------- Step 150000 ----- CPU = 1429.9937 (sec) ----------------
	+TotEng = -3256.5165 KinEng = 675.1656 Temp = 312.8509
	+PotEng = -3931.6821 E_bond = 0.1526 E_angle = 1.2645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0012
	+E_coul = 27072.4564 E_long = -31738.5568 Press = 360.2344
	+Volume = 10894.4303
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.957035 6.37815e-06
	- 2 104.52 0.000484661
	----------------- Step 155000 ----- CPU = 1136.3985 (sec) ----------------
	-TotEng = -3250.9429 KinEng = 659.4950 Temp = 305.5896
	-PotEng = -3910.4379 E_bond = 0.1896 E_angle = 0.8373
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8586
	-E_coul = 27119.6280 E_long = -31752.9514 Press = 281.1638
	-Volume = 10814.3993
	+ 2 0.956996 1.48218e-05
	+ 2 104.52 0.00162271
	+---------------- Step 155000 ----- CPU = 1479.6437 (sec) ----------------
	+TotEng = -3330.1959 KinEng = 628.5222 Temp = 291.2378
	+PotEng = -3958.7180 E_bond = 0.3135 E_angle = 1.3609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6052
	+E_coul = 27072.4567 E_long = -31736.4543 Press = -1082.9832
	+Volume = 10950.8913
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.95697 1.1736e-05
	- 2 104.52 0.000897769
	----------------- Step 160000 ----- CPU = 1173.9616 (sec) ----------------
	-TotEng = -3256.9985 KinEng = 680.9644 Temp = 315.5379
	-PotEng = -3937.9629 E_bond = 0.1579 E_angle = 0.6208
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3606
	-E_coul = 27050.8054 E_long = -31755.9077 Press = 968.9642
	-Volume = 10809.4414
	+ 2 0.956989 7.69648e-06
	+ 2 104.52 0.000486252
	+---------------- Step 160000 ----- CPU = 1528.1290 (sec) ----------------
	+TotEng = -3279.3656 KinEng = 645.6459 Temp = 299.1724
	+PotEng = -3925.0115 E_bond = 0.1590 E_angle = 1.2673
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.3269
	+E_coul = 27126.1725 E_long = -31736.9373 Press = -934.8837
	+Volume = 11041.3554
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957036 6.69082e-06
	- 2 104.52 0.000602494
	----------------- Step 165000 ----- CPU = 1211.0662 (sec) ----------------
	-TotEng = -3372.9586 KinEng = 626.5421 Temp = 290.3203
	-PotEng = -3999.5007 E_bond = 0.2565 E_angle = 0.8353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.1224
	-E_coul = 26936.2607 E_long = -31756.9755 Press = 1388.5102
	-Volume = 10675.9772
	+ 2 0.956971 7.32989e-06
	+ 2 104.52 0.000623346
	+---------------- Step 165000 ----- CPU = 1579.0451 (sec) ----------------
	+TotEng = -3324.7703 KinEng = 641.5662 Temp = 297.2820
	+PotEng = -3966.3365 E_bond = 0.1759 E_angle = 1.4368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.2663
	+E_coul = 26949.2926 E_long = -31735.5081 Press = 1152.8597
	+Volume = 11010.1541
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957027 6.84127e-06
	- 2 104.52 0.00045702
	----------------- Step 170000 ----- CPU = 1248.7001 (sec) ----------------
	-TotEng = -3297.3852 KinEng = 624.7697 Temp = 289.4990
	-PotEng = -3922.1549 E_bond = 0.6897 E_angle = 0.2545
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2586
	-E_coul = 27055.2423 E_long = -31750.6000 Press = 511.8138
	-Volume = 10969.4345
	+ 2 0.956987 1.08119e-05
	+ 2 104.52 0.00101441
	+---------------- Step 170000 ----- CPU = 1627.4934 (sec) ----------------
	+TotEng = -3303.6805 KinEng = 609.3868 Temp = 282.3711
	+PotEng = -3913.0673 E_bond = 0.1110 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5629
	+E_coul = 27045.4702 E_long = -31737.9255 Press = 993.1652
	+Volume = 10911.0550
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.956999 9.31045e-06
	- 2 104.52 0.000614795
	----------------- Step 175000 ----- CPU = 1285.4888 (sec) ----------------
	-TotEng = -3276.2853 KinEng = 670.2306 Temp = 310.5642
	-PotEng = -3946.5159 E_bond = 0.0502 E_angle = 0.4579
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.5711
	-E_coul = 27097.6544 E_long = -31756.2495 Press = 37.4428
	-Volume = 10664.7118
	+ 2 0.95701 6.37324e-06
	+ 2 104.52 0.000424177
	+---------------- Step 175000 ----- CPU = 1676.0626 (sec) ----------------
	+TotEng = -3295.3168 KinEng = 655.6687 Temp = 303.8167
	+PotEng = -3950.9855 E_bond = 0.2930 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4532
	+E_coul = 27042.4572 E_long = -31735.6603 Press = 157.7193
	+Volume = 10842.1940
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956951 5.88317e-06
	- 2 104.52 0.000410065
	----------------- Step 180000 ----- CPU = 1322.5432 (sec) ----------------
	-TotEng = -3292.3889 KinEng = 646.3648 Temp = 299.5055
	-PotEng = -3938.7536 E_bond = 0.0404 E_angle = 0.5643
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6474
	-E_coul = 27113.8406 E_long = -31754.8463 Press = -956.4392
	-Volume = 10979.8544
	+ 2 0.956998 7.31707e-06
	+ 2 104.52 0.000507804
	+---------------- Step 180000 ----- CPU = 1724.7364 (sec) ----------------
	+TotEng = -3301.6028 KinEng = 626.9665 Temp = 290.5169
	+PotEng = -3928.5693 E_bond = 0.2745 E_angle = 1.3952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0397
	+E_coul = 27073.7844 E_long = -31739.0631 Press = -281.8689
	+Volume = 11090.4114
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.957015 6.97098e-06
	- 2 104.52 0.000490276
	----------------- Step 185000 ----- CPU = 1359.3735 (sec) ----------------
	-TotEng = -3281.3472 KinEng = 656.6730 Temp = 304.2820
	-PotEng = -3938.0202 E_bond = 0.1660 E_angle = 1.1341
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7282
	-E_coul = 27139.5129 E_long = -31754.5613 Press = -1349.0983
	-Volume = 11028.2488
	+ 2 0.957004 6.8476e-06
	+ 2 104.52 0.000545233
	+---------------- Step 185000 ----- CPU = 1772.8910 (sec) ----------------
	+TotEng = -3269.9581 KinEng = 624.6795 Temp = 289.4572
	+PotEng = -3894.6376 E_bond = 0.3021 E_angle = 0.7232
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4709
	+E_coul = 27174.8301 E_long = -31738.9639 Press = -775.6738
	+Volume = 10824.9363
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.957004 1.27682e-05
	- 2 104.52 0.00111759
	----------------- Step 190000 ----- CPU = 1396.5047 (sec) ----------------
	-TotEng = -3281.5167 KinEng = 665.6638 Temp = 308.4481
	-PotEng = -3947.1805 E_bond = 0.8677 E_angle = 0.5931
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8913
	-E_coul = 27124.5120 E_long = -31757.0447 Press = -1428.6849
	-Volume = 11038.4047
	+ 2 0.957008 5.36452e-06
	+ 2 104.52 0.000403318
	+---------------- Step 190000 ----- CPU = 1821.6679 (sec) ----------------
	+TotEng = -3268.0362 KinEng = 663.4869 Temp = 307.4394
	+PotEng = -3931.5231 E_bond = 0.4297 E_angle = 2.4843
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6304
	+E_coul = 27090.7899 E_long = -31738.8573 Press = -323.8265
	+Volume = 10926.3099
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957063 6.6879e-06
	- 2 104.52 0.00054468
	----------------- Step 195000 ----- CPU = 1433.4816 (sec) ----------------
	-TotEng = -3272.1505 KinEng = 634.1184 Temp = 293.8309
	-PotEng = -3906.2689 E_bond = 0.7423 E_angle = 0.4523
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4670
	-E_coul = 27110.9946 E_long = -31755.9252 Press = -38.6727
	-Volume = 11034.0839
	+ 2 0.95702 4.5176e-06
	+ 2 104.52 0.000374218
	+---------------- Step 195000 ----- CPU = 1870.2531 (sec) ----------------
	+TotEng = -3316.5254 KinEng = 648.8663 Temp = 300.6646
	+PotEng = -3965.3917 E_bond = 0.3019 E_angle = 0.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8806
	+E_coul = 26988.4798 E_long = -31734.5923 Press = 508.1798
	+Volume = 10877.3384
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957003 7.95576e-06
	- 2 104.52 0.00060582
	----------------- Step 200000 ----- CPU = 1470.5434 (sec) ----------------
	-TotEng = -3318.2753 KinEng = 650.6262 Temp = 301.4801
	-PotEng = -3968.9014 E_bond = 0.0599 E_angle = 1.1765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7339
	-E_coul = 27018.1133 E_long = -31755.9851 Press = 934.7004
	-Volume = 10607.3969
	+ 2 0.956979 4.63919e-06
	+ 2 104.52 0.000456019
	+---------------- Step 200000 ----- CPU = 1918.3164 (sec) ----------------
	+TotEng = -3215.7558 KinEng = 651.2190 Temp = 301.7548
	+PotEng = -3866.9748 E_bond = 0.5678 E_angle = 0.6661
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.9384
	+E_coul = 27179.3935 E_long = -31736.5406 Press = -58.5989
	+Volume = 10907.5369
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.957048 7.86634e-06
	- 2 104.52 0.000747955
	----------------- Step 205000 ----- CPU = 1507.6294 (sec) ----------------
	-TotEng = -3223.1472 KinEng = 659.4777 Temp = 305.5816
	-PotEng = -3882.6249 E_bond = 0.1804 E_angle = 0.8518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8040
	-E_coul = 27139.9603 E_long = -31754.4215 Press = 209.1044
	-Volume = 11070.3201
	+ 2 0.956997 4.74452e-06
	+ 2 104.52 0.000435271
	+---------------- Step 205000 ----- CPU = 1967.1018 (sec) ----------------
	+TotEng = -3257.2505 KinEng = 654.3610 Temp = 303.2107
	+PotEng = -3911.6115 E_bond = 0.4324 E_angle = 1.6873
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8104
	+E_coul = 27073.3703 E_long = -31735.9119 Press = 478.4983
	+Volume = 10892.6503
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.957002 7.06501e-06
	- 2 104.52 0.000567752
	----------------- Step 210000 ----- CPU = 1544.7055 (sec) ----------------
	-TotEng = -3328.3582 KinEng = 600.0114 Temp = 278.0268
	-PotEng = -3928.3696 E_bond = 0.2261 E_angle = 1.0349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7034
	-E_coul = 27090.6511 E_long = -31754.9850 Press = -415.4182
	-Volume = 11095.1353
	+ 2 0.957028 9.2755e-06
	+ 2 104.52 0.000720092
	+---------------- Step 210000 ----- CPU = 2015.0436 (sec) ----------------
	+TotEng = -3305.9432 KinEng = 642.4308 Temp = 297.6826
	+PotEng = -3948.3740 E_bond = 0.3480 E_angle = 2.2906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8035
	+E_coul = 27055.5524 E_long = -31738.3684 Press = -515.1509
	+Volume = 11010.5221
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956914 1.07841e-05
	- 2 104.52 0.00112523
	----------------- Step 215000 ----- CPU = 1581.5388 (sec) ----------------
	-TotEng = -3231.9396 KinEng = 669.7623 Temp = 310.3472
	-PotEng = -3901.7020 E_bond = 0.3352 E_angle = 1.9901
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.2527
	-E_coul = 27158.2538 E_long = -31757.5338 Press = -690.8166
	-Volume = 11052.4190
	+ 2 0.957046 5.03518e-06
	+ 2 104.52 0.000416955
	+---------------- Step 215000 ----- CPU = 2063.1522 (sec) ----------------
	+TotEng = -3337.3438 KinEng = 615.9450 Temp = 285.4099
	+PotEng = -3953.2888 E_bond = 0.1704 E_angle = 1.1270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3993
	+E_coul = 27003.0680 E_long = -31740.0535 Press = 523.0144
	+Volume = 11077.4546
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956969 1.08128e-05
	- 2 104.52 0.000991737
	----------------- Step 220000 ----- CPU = 1618.7920 (sec) ----------------
	-TotEng = -3309.1450 KinEng = 600.7728 Temp = 278.3796
	-PotEng = -3909.9178 E_bond = 0.4102 E_angle = 0.5776
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5430
	-E_coul = 27154.6280 E_long = -31755.0766 Press = -278.7119
	-Volume = 10730.6143
	+ 2 0.957005 9.18316e-06
	+ 2 104.52 0.000703892
	+---------------- Step 220000 ----- CPU = 2112.5526 (sec) ----------------
	+TotEng = -3254.3749 KinEng = 654.6940 Temp = 303.3650
	+PotEng = -3909.0689 E_bond = 0.1050 E_angle = 0.8757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2038
	+E_coul = 27095.2404 E_long = -31735.4938 Press = 157.6413
	+Volume = 10943.4521
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.957002 6.4187e-06
	- 2 104.52 0.000728572
	----------------- Step 225000 ----- CPU = 1657.2821 (sec) ----------------
	-TotEng = -3286.8830 KinEng = 655.0016 Temp = 303.5075
	-PotEng = -3941.8846 E_bond = 1.6047 E_angle = 0.4874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.8825
	-E_coul = 27013.1402 E_long = -31755.9993 Press = 1462.0425
	-Volume = 10964.7348
	+ 2 0.957037 5.0528e-06
	+ 2 104.52 0.000437055
	+---------------- Step 225000 ----- CPU = 2161.4006 (sec) ----------------
	+TotEng = -3274.5456 KinEng = 651.9825 Temp = 302.1086
	+PotEng = -3926.5281 E_bond = 0.1621 E_angle = 2.0057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5170
	+E_coul = 27096.2166 E_long = -31735.4296 Press = -276.1525
	+Volume = 10992.1723
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957032 9.8083e-06
	- 2 104.52 0.000900054
	----------------- Step 230000 ----- CPU = 1694.6533 (sec) ----------------
	-TotEng = -3272.5167 KinEng = 658.3227 Temp = 305.0464
	-PotEng = -3930.8394 E_bond = 0.2027 E_angle = 0.9528
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7378
	-E_coul = 27154.4833 E_long = -31756.2160 Press = -1358.6137
	-Volume = 11153.9547
	+ 2 0.956981 6.52626e-06
	+ 2 104.52 0.000617088
	+---------------- Step 230000 ----- CPU = 2210.8946 (sec) ----------------
	+TotEng = -3319.4746 KinEng = 637.2571 Temp = 295.2853
	+PotEng = -3956.7317 E_bond = 0.1287 E_angle = 1.5557
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8887
	+E_coul = 27017.2480 E_long = -31737.5527 Press = 557.0290
	+Volume = 10820.0249
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.95703 1.0663e-05
	- 2 104.52 0.000843597
	----------------- Step 235000 ----- CPU = 1732.9490 (sec) ----------------
	-TotEng = -3257.6790 KinEng = 664.6456 Temp = 307.9763
	-PotEng = -3922.3246 E_bond = 1.6006 E_angle = 2.4657
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5623
	-E_coul = 27114.7910 E_long = -31755.7442 Press = -453.6384
	-Volume = 10947.0387
	+ 2 0.956989 4.93138e-06
	+ 2 104.52 0.000424092
	+---------------- Step 235000 ----- CPU = 2259.6382 (sec) ----------------
	+TotEng = -3330.1533 KinEng = 641.9484 Temp = 297.4591
	+PotEng = -3972.1016 E_bond = 0.2895 E_angle = 1.1706
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4588
	+E_coul = 27044.9563 E_long = -31738.9769 Press = -473.2057
	+Volume = 10949.6219
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956984 6.41239e-06
	- 2 104.52 0.000446604
	----------------- Step 240000 ----- CPU = 1770.5982 (sec) ----------------
	-TotEng = -3289.0391 KinEng = 645.4923 Temp = 299.1012
	-PotEng = -3934.5314 E_bond = 0.2137 E_angle = 1.5733
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1569
	-E_coul = 27048.9316 E_long = -31756.4069 Press = 1067.4345
	-Volume = 10805.9160
	+ 2 0.956926 1.05216e-05
	+ 2 104.52 0.000603143
	+---------------- Step 240000 ----- CPU = 2306.9306 (sec) ----------------
	+TotEng = -3279.8020 KinEng = 659.6524 Temp = 305.6626
	+PotEng = -3939.4544 E_bond = 0.5262 E_angle = 1.5705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1027
	+E_coul = 27056.9445 E_long = -31737.5982 Press = 139.0912
	+Volume = 10791.9755
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.957027 6.95741e-06
	- 2 104.52 0.000628862
	----------------- Step 245000 ----- CPU = 1807.8509 (sec) ----------------
	-TotEng = -3281.4937 KinEng = 650.7572 Temp = 301.5408
	-PotEng = -3932.2509 E_bond = 0.1863 E_angle = 2.8305
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.4175
	-E_coul = 27142.3644 E_long = -31755.0497 Press = -971.5541
	-Volume = 10804.0315
	+ 2 0.957031 7.35633e-06
	+ 2 104.52 0.000475889
	+---------------- Step 245000 ----- CPU = 2355.4588 (sec) ----------------
	+TotEng = -3323.0349 KinEng = 650.2333 Temp = 301.2981
	+PotEng = -3973.2682 E_bond = 0.0816 E_angle = 2.0098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5445
	+E_coul = 26994.0226 E_long = -31736.9268 Press = 380.5477
	+Volume = 10862.3053
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956992 6.64265e-06
	- 2 104.52 0.000497286
	----------------- Step 250000 ----- CPU = 1845.8602 (sec) ----------------
	-TotEng = -3251.8617 KinEng = 704.7978 Temp = 326.5816
	-PotEng = -3956.6595 E_bond = 0.0850 E_angle = 0.4374
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2403
	-E_coul = 27014.6587 E_long = -31755.0809 Press = 1672.1613
	-Volume = 10644.4361
	+ 2 0.95702 1.06199e-05
	+ 2 104.52 0.00076307
	+---------------- Step 250000 ----- CPU = 2404.1439 (sec) ----------------
	+TotEng = -3239.8790 KinEng = 672.0422 Temp = 311.4036
	+PotEng = -3911.9212 E_bond = 0.4667 E_angle = 1.7991
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3129
	+E_coul = 27091.8170 E_long = -31735.3169 Press = -227.2628
	+Volume = 11198.9187
	SHAKE stats (type/ave/delta) on step 255000
	- 2 0.957009 7.37457e-06
	- 2 104.52 0.000562899
	----------------- Step 255000 ----- CPU = 1881.4007 (sec) ----------------
	-TotEng = -3253.4309 KinEng = 657.5137 Temp = 304.6716
	-PotEng = -3910.9446 E_bond = 0.5064 E_angle = 2.9708
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8105
	-E_coul = 27084.0486 E_long = -31756.2808 Press = 107.3078
	-Volume = 11082.8625
	+ 2 0.957043 5.36448e-06
	+ 2 104.52 0.000440738
	+---------------- Step 255000 ----- CPU = 2450.7723 (sec) ----------------
	+TotEng = -3346.9799 KinEng = 617.0453 Temp = 285.9198
	+PotEng = -3964.0253 E_bond = 0.0600 E_angle = 1.5093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7734
	+E_coul = 26996.2741 E_long = -31737.6421 Press = 215.4162
	+Volume = 11079.9573
	SHAKE stats (type/ave/delta) on step 260000
	- 2 0.956981 7.83399e-06
	- 2 104.52 0.000638555
	----------------- Step 260000 ----- CPU = 1916.0000 (sec) ----------------
	-TotEng = -3368.5809 KinEng = 633.9222 Temp = 293.7400
	-PotEng = -4002.5031 E_bond = 1.8621 E_angle = 0.4176
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.0112
	-E_coul = 26950.8846 E_long = -31754.6786 Press = 1286.2100
	-Volume = 10650.8198
	+ 2 0.957015 8.82266e-06
	+ 2 104.52 0.000495981
	+---------------- Step 260000 ----- CPU = 2497.1211 (sec) ----------------
	+TotEng = -3263.1994 KinEng = 641.1428 Temp = 297.0858
	+PotEng = -3904.3422 E_bond = 0.3283 E_angle = 1.7844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7976
	+E_coul = 27073.8903 E_long = -31735.1427 Press = 840.3867
	+Volume = 10880.2420
	SHAKE stats (type/ave/delta) on step 265000
	- 2 0.957009 1.23323e-05
	- 2 104.52 0.00123759
	----------------- Step 265000 ----- CPU = 1951.1245 (sec) ----------------
	-TotEng = -3245.3247 KinEng = 652.8495 Temp = 302.5103
	-PotEng = -3898.1742 E_bond = 1.1429 E_angle = 0.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2880
	-E_coul = 27156.0623 E_long = -31754.3085 Press = -741.4143
	-Volume = 11044.8354
	+ 2 0.956968 4.74335e-06
	+ 2 104.52 0.000545374
	+---------------- Step 265000 ----- CPU = 2543.9868 (sec) ----------------
	+TotEng = -3322.4925 KinEng = 671.4653 Temp = 311.1363
	+PotEng = -3993.9578 E_bond = 0.0586 E_angle = 2.1809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.2043
	+E_coul = 26939.6660 E_long = -31738.0676 Press = 711.1618
	+Volume = 10885.0947
	SHAKE stats (type/ave/delta) on step 270000
	- 2 0.956941 1.05175e-05
	- 2 104.52 0.000790426
	----------------- Step 270000 ----- CPU = 1987.0351 (sec) ----------------
	-TotEng = -3339.0090 KinEng = 651.7011 Temp = 301.9782
	-PotEng = -3990.7102 E_bond = 0.5503 E_angle = 1.0491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4959
	-E_coul = 27014.6171 E_long = -31756.4225 Press = 327.7677
	-Volume = 10676.5274
	+ 2 0.957003 2.44894e-05
	+ 2 104.52 0.00188634
	+---------------- Step 270000 ----- CPU = 2588.8727 (sec) ----------------
	+TotEng = -3287.7174 KinEng = 625.0631 Temp = 289.6350
	+PotEng = -3912.7805 E_bond = 1.0394 E_angle = 2.0713
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2081
	+E_coul = 27101.0123 E_long = -31738.1116 Press = -425.3938
	+Volume = 11072.2340
	SHAKE stats (type/ave/delta) on step 275000
	- 2 0.956969 6.36107e-06
	- 2 104.52 0.000496851
	----------------- Step 275000 ----- CPU = 2022.8774 (sec) ----------------
	-TotEng = -3191.1691 KinEng = 682.8632 Temp = 316.4178
	-PotEng = -3874.0324 E_bond = 0.1274 E_angle = 1.3258
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3020
	-E_coul = 27159.4279 E_long = -31753.2155 Press = 81.5427
	-Volume = 11012.4366
	+ 2 0.957052 2.3755e-05
	+ 2 104.52 0.00160034
	+---------------- Step 275000 ----- CPU = 2633.9923 (sec) ----------------
	+TotEng = -3224.8200 KinEng = 659.5250 Temp = 305.6035
	+PotEng = -3884.3450 E_bond = 0.7360 E_angle = 1.9736
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.7089
	+E_coul = 27175.5178 E_long = -31735.2813 Press = -679.0213
	+Volume = 10776.0378
	SHAKE stats (type/ave/delta) on step 280000
	- 2 0.956941 7.29639e-06
	- 2 104.52 0.000618725
	----------------- Step 280000 ----- CPU = 2059.5119 (sec) ----------------
	-TotEng = -3286.5146 KinEng = 643.7120 Temp = 298.2763
	-PotEng = -3930.2265 E_bond = 0.1859 E_angle = 0.5131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4471
	-E_coul = 27083.0602 E_long = -31755.4329 Press = 212.4922
	-Volume = 10947.0556
	+ 2 0.95695 5.08589e-06
	+ 2 104.52 0.000415969
	+---------------- Step 280000 ----- CPU = 2681.5578 (sec) ----------------
	+TotEng = -3241.9796 KinEng = 670.3438 Temp = 310.6167
	+PotEng = -3912.3234 E_bond = 0.0242 E_angle = 1.3693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7806
	+E_coul = 27065.2858 E_long = -31736.7833 Press = 534.9253
	+Volume = 11017.9459
	SHAKE stats (type/ave/delta) on step 285000
	- 2 0.956992 1.32612e-05
	- 2 104.52 0.00128521
	----------------- Step 285000 ----- CPU = 2095.7009 (sec) ----------------
	-TotEng = -3267.9347 KinEng = 678.5590 Temp = 314.4233
	-PotEng = -3946.4938 E_bond = 0.9092 E_angle = 2.3498
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5681
	-E_coul = 27060.7370 E_long = -31755.0578 Press = -230.6505
	-Volume = 10864.6161
	+ 2 0.956993 8.21309e-06
	+ 2 104.52 0.000554261
	+---------------- Step 285000 ----- CPU = 2730.5537 (sec) ----------------
	+TotEng = -3279.3795 KinEng = 618.2746 Temp = 286.4894
	+PotEng = -3897.6541 E_bond = 0.2725 E_angle = 1.6627
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.8973
	+E_coul = 27131.1861 E_long = -31734.6726 Press = -782.1150
	+Volume = 11152.8461
	SHAKE stats (type/ave/delta) on step 290000
	- 2 0.957 7.34904e-06
	- 2 104.52 0.0006288
	----------------- Step 290000 ----- CPU = 2132.5167 (sec) ----------------
	-TotEng = -3327.1341 KinEng = 663.4495 Temp = 307.4221
	-PotEng = -3990.5836 E_bond = 0.9322 E_angle = 2.1934
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9000
	-E_coul = 27042.0037 E_long = -31755.6130 Press = -704.8737
	-Volume = 10890.1497
	+ 2 0.957073 4.84517e-06
	+ 2 104.52 0.000410716
	+---------------- Step 290000 ----- CPU = 2778.7927 (sec) ----------------
	+TotEng = -3261.2564 KinEng = 652.6837 Temp = 302.4335
	+PotEng = -3913.9401 E_bond = 0.6450 E_angle = 1.3389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5574
	+E_coul = 27061.4251 E_long = -31738.9064 Press = 769.6580
	+Volume = 11016.7445
	SHAKE stats (type/ave/delta) on step 295000
	- 2 0.956961 6.7013e-06
	- 2 104.52 0.000476552
	----------------- Step 295000 ----- CPU = 2169.8111 (sec) ----------------
	-TotEng = -3259.4176 KinEng = 673.1532 Temp = 311.9184
	-PotEng = -3932.5708 E_bond = 0.6785 E_angle = 1.5483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1186
	-E_coul = 27060.0803 E_long = -31751.9964 Press = 497.1994
	-Volume = 10976.3824
	+ 2 0.95705 1.46144e-05
	+ 2 104.52 0.000867214
	+---------------- Step 295000 ----- CPU = 2827.4477 (sec) ----------------
	+TotEng = -3315.2966 KinEng = 638.5570 Temp = 295.8876
	+PotEng = -3953.8535 E_bond = 0.0947 E_angle = 1.0339
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4254
	+E_coul = 27029.5394 E_long = -31735.9470 Press = 3.5273
	+Volume = 11046.1634
	SHAKE stats (type/ave/delta) on step 300000
	- 2 0.957035 5.51843e-06
	- 2 104.52 0.000400482
	----------------- Step 300000 ----- CPU = 2206.9554 (sec) ----------------
	-TotEng = -3292.2869 KinEng = 638.5293 Temp = 295.8748
	-PotEng = -3930.8162 E_bond = 0.7303 E_angle = 2.0932
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7513
	-E_coul = 27072.7522 E_long = -31753.1434 Press = 152.8524
	-Volume = 10928.3909
	+ 2 0.956986 5.34253e-06
	+ 2 104.52 0.000519314
	+---------------- Step 300000 ----- CPU = 2875.8749 (sec) ----------------
	+TotEng = -3297.3479 KinEng = 647.9223 Temp = 300.2272
	+PotEng = -3945.2702 E_bond = 0.2073 E_angle = 1.3663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6468
	+E_coul = 27067.4893 E_long = -31735.9798 Press = -400.3429
	+Volume = 11021.9097
	SHAKE stats (type/ave/delta) on step 305000
	- 2 0.956963 7.68067e-06
	- 2 104.52 0.000527373
	----------------- Step 305000 ----- CPU = 2243.7893 (sec) ----------------
	-TotEng = -3265.2564 KinEng = 638.6136 Temp = 295.9138
	-PotEng = -3903.8700 E_bond = 0.4387 E_angle = 3.0254
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4278
	-E_coul = 27138.0179 E_long = -31750.7797 Press = -388.9045
	-Volume = 10872.1949
	+ 2 0.95697 5.68212e-06
	+ 2 104.52 0.000705387
	+---------------- Step 305000 ----- CPU = 2924.5348 (sec) ----------------
	+TotEng = -3337.9919 KinEng = 626.2299 Temp = 290.1756
	+PotEng = -3964.2219 E_bond = 0.0603 E_angle = 0.6009
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2801
	+E_coul = 27018.5038 E_long = -31739.6669 Press = 465.0449
	+Volume = 10712.5280
	SHAKE stats (type/ave/delta) on step 310000
	- 2 0.957007 4.3603e-06
	- 2 104.52 0.000368987
	----------------- Step 310000 ----- CPU = 2281.6976 (sec) ----------------
	-TotEng = -3315.0306 KinEng = 627.5720 Temp = 290.7975
	-PotEng = -3942.6026 E_bond = 1.2414 E_angle = 1.4635
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4978
	-E_coul = 27082.4137 E_long = -31757.2190 Press = 41.5919
	-Volume = 10932.8463
	+ 2 0.956978 4.927e-06
	+ 2 104.52 0.000490676
	+---------------- Step 310000 ----- CPU = 2972.8929 (sec) ----------------
	+TotEng = -3300.1638 KinEng = 637.0428 Temp = 295.1860
	+PotEng = -3937.2066 E_bond = 0.2224 E_angle = 0.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.3123
	+E_coul = 27070.4963 E_long = -31736.7025 Press = -438.4283
	+Volume = 11178.1311
	SHAKE stats (type/ave/delta) on step 315000
	- 2 0.957011 6.87948e-06
	- 2 104.52 0.000565791
	----------------- Step 315000 ----- CPU = 2319.7319 (sec) ----------------
	-TotEng = -3268.0024 KinEng = 663.7468 Temp = 307.5598
	-PotEng = -3931.7492 E_bond = 1.4139 E_angle = 1.6233
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5102
	-E_coul = 27126.1144 E_long = -31754.4111 Press = -962.6660
	-Volume = 10835.1411
	+ 2 0.956975 6.44445e-06
	+ 2 104.52 0.000435982
	+---------------- Step 315000 ----- CPU = 3021.1348 (sec) ----------------
	+TotEng = -3296.0732 KinEng = 647.2876 Temp = 299.9331
	+PotEng = -3943.3608 E_bond = 0.0955 E_angle = 0.9996
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7871
	+E_coul = 27058.3446 E_long = -31739.5875 Press = -9.4694
	+Volume = 10784.6470
	SHAKE stats (type/ave/delta) on step 320000
	- 2 0.957034 8.86598e-06
	- 2 104.52 0.000540087
	----------------- Step 320000 ----- CPU = 2358.3476 (sec) ----------------
	-TotEng = -3272.7785 KinEng = 642.4857 Temp = 297.7081
	-PotEng = -3915.2642 E_bond = 1.0749 E_angle = 2.3072
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3632
	-E_coul = 27111.7672 E_long = -31752.7767 Press = -189.9988
	-Volume = 10841.6254
	+ 2 0.956966 6.75268e-06
	+ 2 104.52 0.000790104
	+---------------- Step 320000 ----- CPU = 3069.7838 (sec) ----------------
	+TotEng = -3299.7223 KinEng = 647.2103 Temp = 299.8973
	+PotEng = -3946.9326 E_bond = 0.1039 E_angle = 0.7728
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6184
	+E_coul = 27080.2903 E_long = -31739.7180 Press = -646.8601
	+Volume = 10880.1876
	SHAKE stats (type/ave/delta) on step 325000
	- 2 0.957034 6.33131e-06
	- 2 104.52 0.000476344
	----------------- Step 325000 ----- CPU = 2395.8814 (sec) ----------------
	-TotEng = -3253.0187 KinEng = 685.1925 Temp = 317.4971
	-PotEng = -3938.2112 E_bond = 0.0323 E_angle = 0.8394
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2118
	-E_coul = 27066.8236 E_long = -31754.1183 Press = 250.2347
	-Volume = 10864.3579
	+ 2 0.957028 1.73251e-05
	+ 2 104.52 0.00151343
	+---------------- Step 325000 ----- CPU = 3118.2999 (sec) ----------------
	+TotEng = -3332.6281 KinEng = 617.1541 Temp = 285.9702
	+PotEng = -3949.7822 E_bond = 0.1253 E_angle = 0.5746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6613
	+E_coul = 27061.1063 E_long = -31737.2497 Press = -548.1481
	+Volume = 11023.1265
	SHAKE stats (type/ave/delta) on step 330000
	- 2 0.956991 1.30061e-05
	- 2 104.52 0.000883522
	----------------- Step 330000 ----- CPU = 2432.9388 (sec) ----------------
	-TotEng = -3299.9474 KinEng = 625.7634 Temp = 289.9595
	-PotEng = -3925.7108 E_bond = 0.1322 E_angle = 2.1484
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.9125
	-E_coul = 27120.3761 E_long = -31756.2800 Press = -840.2011
	-Volume = 11158.3077
	+ 2 0.956978 4.87571e-06
	+ 2 104.52 0.000452563
	+---------------- Step 330000 ----- CPU = 3166.5937 (sec) ----------------
	+TotEng = -3295.5778 KinEng = 641.4928 Temp = 297.2480
	+PotEng = -3937.0706 E_bond = 0.0800 E_angle = 0.9159
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0867
	+E_coul = 27020.1922 E_long = -31736.3453 Press = 736.6243
	+Volume = 11053.4988
	SHAKE stats (type/ave/delta) on step 335000
	- 2 0.956989 5.40212e-06
	- 2 104.52 0.000528757
	----------------- Step 335000 ----- CPU = 2469.8521 (sec) ----------------
	-TotEng = -3233.9035 KinEng = 649.4241 Temp = 300.9231
	-PotEng = -3883.3276 E_bond = 0.1519 E_angle = 2.1837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.9938
	-E_coul = 27158.2407 E_long = -31753.8976 Press = -347.6210
	-Volume = 11134.2615
	+ 2 0.957005 8.99351e-06
	+ 2 104.52 0.000633111
	+---------------- Step 335000 ----- CPU = 3215.4436 (sec) ----------------
	+TotEng = -3295.7008 KinEng = 649.1201 Temp = 300.7822
	+PotEng = -3944.8209 E_bond = 0.0264 E_angle = 0.4985
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1730
	+E_coul = 27024.8422 E_long = -31736.3610 Press = 1132.1319
	+Volume = 10634.5882
	SHAKE stats (type/ave/delta) on step 340000
	- 2 0.95704 7.889e-06
	- 2 104.52 0.000737009
	----------------- Step 340000 ----- CPU = 2507.5290 (sec) ----------------
	-TotEng = -3260.0596 KinEng = 640.4235 Temp = 296.7525
	-PotEng = -3900.4831 E_bond = 0.8906 E_angle = 0.9042
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.0949
	-E_coul = 27181.7504 E_long = -31755.1233 Press = -1890.1168
	-Volume = 11412.4797
	+ 2 0.957066 7.36676e-06
	+ 2 104.52 0.000820825
	+---------------- Step 340000 ----- CPU = 3263.8025 (sec) ----------------
	+TotEng = -3219.7995 KinEng = 629.8161 Temp = 291.8374
	+PotEng = -3849.6157 E_bond = 0.2511 E_angle = 0.7575
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 633.5587
	+E_coul = 27251.1910 E_long = -31735.3739 Press = -1284.0219
	+Volume = 10943.5708
	SHAKE stats (type/ave/delta) on step 345000
	- 2 0.957001 5.77507e-06
	- 2 104.52 0.000612977
	----------------- Step 345000 ----- CPU = 2544.3990 (sec) ----------------
	-TotEng = -3221.5756 KinEng = 644.8079 Temp = 298.7841
	-PotEng = -3866.3835 E_bond = 0.8934 E_angle = 2.2053
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6717
	-E_coul = 27130.5491 E_long = -31755.7029 Press = 947.8585
	-Volume = 10936.3032
	+ 2 0.957086 5.70767e-06
	+ 2 104.52 0.000480085
	+---------------- Step 345000 ----- CPU = 3312.6746 (sec) ----------------
	+TotEng = -3272.5718 KinEng = 643.5958 Temp = 298.2224
	+PotEng = -3916.1676 E_bond = 0.4005 E_angle = 0.4802
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.7537
	+E_coul = 27068.3347 E_long = -31738.1366 Press = 630.5407
	+Volume = 10866.4505
	SHAKE stats (type/ave/delta) on step 350000
	- 2 0.957046 1.69115e-05
	- 2 104.52 0.0015373
	----------------- Step 350000 ----- CPU = 2582.1424 (sec) ----------------
	-TotEng = -3265.0765 KinEng = 621.7133 Temp = 288.0828
	-PotEng = -3886.7898 E_bond = 0.2209 E_angle = 1.7520
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9111
	-E_coul = 27167.1471 E_long = -31753.8209 Press = -699.9738
	-Volume = 11090.2713
	+ 2 0.957034 8.1037e-06
	+ 2 104.52 0.000678895
	+---------------- Step 350000 ----- CPU = 3361.1880 (sec) ----------------
	+TotEng = -3246.4503 KinEng = 666.0288 Temp = 308.6172
	+PotEng = -3912.4791 E_bond = 0.6735 E_angle = 2.2950
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7094
	+E_coul = 27115.7893 E_long = -31736.9463 Press = -130.0815
	+Volume = 10784.4104
	SHAKE stats (type/ave/delta) on step 355000
	- 2 0.957019 1.31918e-05
	- 2 104.52 0.000894607
	----------------- Step 355000 ----- CPU = 2620.2450 (sec) ----------------
	-TotEng = -3344.8691 KinEng = 635.3526 Temp = 294.4028
	-PotEng = -3980.2217 E_bond = 0.3820 E_angle = 1.4445
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5289
	-E_coul = 26971.8138 E_long = -31757.3910 Press = 827.4641
	-Volume = 10847.8930
	+ 2 0.956992 8.32623e-06
	+ 2 104.52 0.000461083
	+---------------- Step 355000 ----- CPU = 3410.1952 (sec) ----------------
	+TotEng = -3260.4531 KinEng = 648.6160 Temp = 300.5486
	+PotEng = -3909.0691 E_bond = 1.2653 E_angle = 1.9640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.9928
	+E_coul = 27073.3959 E_long = -31733.6870 Press = 772.6068
	+Volume = 10712.4453
	SHAKE stats (type/ave/delta) on step 360000
	- 2 0.956939 9.08239e-06
	- 2 104.52 0.000707613
	----------------- Step 360000 ----- CPU = 2658.0132 (sec) ----------------
	-TotEng = -3281.2924 KinEng = 652.7750 Temp = 302.4758
	-PotEng = -3934.0674 E_bond = 0.1885 E_angle = 2.5209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7404
	-E_coul = 27082.7950 E_long = -31757.3122 Press = 495.4396
	-Volume = 10586.9446
	+ 2 0.957014 6.15488e-06
	+ 2 104.52 0.000565192
	+---------------- Step 360000 ----- CPU = 3459.6268 (sec) ----------------
	+TotEng = -3313.4922 KinEng = 635.8635 Temp = 294.6396
	+PotEng = -3949.3558 E_bond = 0.2244 E_angle = 0.9055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4359
	+E_coul = 27003.4670 E_long = -31735.3884 Press = 779.8066
	+Volume = 10811.8121
	SHAKE stats (type/ave/delta) on step 365000
	- 2 0.957026 4.91604e-06
	- 2 104.52 0.000393085
	----------------- Step 365000 ----- CPU = 2695.5536 (sec) ----------------
	-TotEng = -3315.5025 KinEng = 608.6533 Temp = 282.0312
	-PotEng = -3924.1559 E_bond = 0.1287 E_angle = 1.3119
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8385
	-E_coul = 27100.3319 E_long = -31756.7669 Press = 144.4068
	-Volume = 10837.5768
	+ 2 0.956992 5.51843e-06
	+ 2 104.52 0.000478838
	+---------------- Step 365000 ----- CPU = 3508.1300 (sec) ----------------
	+TotEng = -3285.0488 KinEng = 620.2425 Temp = 287.4012
	+PotEng = -3905.2913 E_bond = 0.1308 E_angle = 2.0353
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5250
	+E_coul = 27135.1094 E_long = -31736.0918 Press = -714.0830
	+Volume = 10899.2186
	SHAKE stats (type/ave/delta) on step 370000
	- 2 0.957048 4.38705e-06
	- 2 104.52 0.000412479
	----------------- Step 370000 ----- CPU = 2733.1316 (sec) ----------------
	-TotEng = -3239.8134 KinEng = 665.0482 Temp = 308.1628
	-PotEng = -3904.8616 E_bond = 0.1964 E_angle = 2.2608
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3439
	-E_coul = 27145.4873 E_long = -31754.1500 Press = 72.8942
	-Volume = 10898.2036
	+ 2 0.957001 9.6802e-06
	+ 2 104.52 0.000959553
	+---------------- Step 370000 ----- CPU = 3556.3942 (sec) ----------------
	+TotEng = -3292.7576 KinEng = 629.1651 Temp = 291.5357
	+PotEng = -3921.9227 E_bond = 0.3077 E_angle = 0.7828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.8487
	+E_coul = 27110.7535 E_long = -31736.6154 Press = -348.4454
	+Volume = 10891.9770
	SHAKE stats (type/ave/delta) on step 375000
	- 2 0.956999 5.49959e-06
	- 2 104.52 0.00039719
	----------------- Step 375000 ----- CPU = 2771.5908 (sec) ----------------
	-TotEng = -3308.9660 KinEng = 640.9494 Temp = 296.9962
	-PotEng = -3949.9154 E_bond = 0.3292 E_angle = 2.0163
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0293
	-E_coul = 27061.1640 E_long = -31754.4542 Press = -226.8278
	-Volume = 10844.2446
	+ 2 0.957019 5.03595e-06
	+ 2 104.52 0.000408806
	+---------------- Step 375000 ----- CPU = 3604.9668 (sec) ----------------
	+TotEng = -3346.2108 KinEng = 644.3284 Temp = 298.5619
	+PotEng = -3990.5392 E_bond = 1.4167 E_angle = 1.8446
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9027
	+E_coul = 27032.4492 E_long = -31739.1523 Press = -1078.4956
	+Volume = 10872.8716
	SHAKE stats (type/ave/delta) on step 380000
	- 2 0.95701 5.59882e-06
	- 2 104.52 0.000376056
	----------------- Step 380000 ----- CPU = 2806.0379 (sec) ----------------
	-TotEng = -3310.4065 KinEng = 650.4894 Temp = 301.4167
	-PotEng = -3960.8959 E_bond = 0.4555 E_angle = 3.2900
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8671
	-E_coul = 27069.4615 E_long = -31753.9700 Press = -746.2601
	-Volume = 10977.2385
	+ 2 0.957014 6.59509e-06
	+ 2 104.52 0.000653493
	+---------------- Step 380000 ----- CPU = 3653.7141 (sec) ----------------
	+TotEng = -3318.2089 KinEng = 659.8605 Temp = 305.7590
	+PotEng = -3978.0694 E_bond = 0.9925 E_angle = 2.4501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2163
	+E_coul = 27039.5104 E_long = -31738.2388 Press = -581.8468
	+Volume = 10952.4952
	SHAKE stats (type/ave/delta) on step 385000
	- 2 0.956985 1.40328e-05
	- 2 104.52 0.0014466
	----------------- Step 385000 ----- CPU = 2841.4311 (sec) ----------------
	-TotEng = -3270.1202 KinEng = 628.4852 Temp = 291.2207
	-PotEng = -3898.6053 E_bond = 0.1003 E_angle = 1.6097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8191
	-E_coul = 27092.8749 E_long = -31756.0094 Press = 808.7149
	-Volume = 10884.6424
	+ 2 0.957046 8.61881e-06
	+ 2 104.52 0.000865287
	+---------------- Step 385000 ----- CPU = 3704.0470 (sec) ----------------
	+TotEng = -3288.0682 KinEng = 669.5886 Temp = 310.2667
	+PotEng = -3957.6568 E_bond = 0.1384 E_angle = 2.4553
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9085
	+E_coul = 27026.2168 E_long = -31738.3757 Press = 428.5714
	+Volume = 10783.1475
	SHAKE stats (type/ave/delta) on step 390000
	- 2 0.957061 5.33183e-06
	- 2 104.52 0.000449785
	----------------- Step 390000 ----- CPU = 2875.8744 (sec) ----------------
	-TotEng = -3291.3178 KinEng = 630.9140 Temp = 292.3461
	-PotEng = -3922.2318 E_bond = 0.3651 E_angle = 3.5064
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3364
	-E_coul = 27118.2804 E_long = -31753.7200 Press = -744.6425
	-Volume = 10940.1509
	+ 2 0.956979 8.28436e-06
	+ 2 104.52 0.000851922
	+---------------- Step 390000 ----- CPU = 3749.2460 (sec) ----------------
	+TotEng = -3290.8859 KinEng = 626.2016 Temp = 290.1625
	+PotEng = -3917.0875 E_bond = 0.6045 E_angle = 2.9547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1380
	+E_coul = 27058.7904 E_long = -31735.5751 Press = 107.5843
	+Volume = 11233.7445
	SHAKE stats (type/ave/delta) on step 395000
	- 2 0.956933 6.94951e-06
	- 2 104.52 0.00062437
	----------------- Step 395000 ----- CPU = 2909.8306 (sec) ----------------
	-TotEng = -3239.3631 KinEng = 656.0951 Temp = 304.0142
	-PotEng = -3895.4582 E_bond = 0.9763 E_angle = 2.6058
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.9154
	-E_coul = 27109.6672 E_long = -31752.6229 Press = 476.3878
	-Volume = 11094.2319
	+ 2 0.956969 5.49049e-06
	+ 2 104.52 0.000458352
	+---------------- Step 395000 ----- CPU = 3793.8793 (sec) ----------------
	+TotEng = -3280.4823 KinEng = 661.6336 Temp = 306.5806
	+PotEng = -3942.1159 E_bond = 1.1661 E_angle = 0.7305
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7926
	+E_coul = 27104.5220 E_long = -31737.3270 Press = -969.3715
	+Volume = 10738.9832
	SHAKE stats (type/ave/delta) on step 400000
	- 2 0.956964 6.48954e-06
	- 2 104.52 0.000679646
	----------------- Step 400000 ----- CPU = 2944.6725 (sec) ----------------
	-TotEng = -3273.8645 KinEng = 662.4783 Temp = 306.9720
	-PotEng = -3936.3429 E_bond = 2.4472 E_angle = 2.6844
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.2863
	-E_coul = 27078.9607 E_long = -31756.7214 Press = -496.6572
	-Volume = 11054.3882
	+ 2 0.956951 5.86779e-06
	+ 2 104.52 0.000541001
	+---------------- Step 400000 ----- CPU = 3839.3049 (sec) ----------------
	+TotEng = -3273.3258 KinEng = 631.2917 Temp = 292.5211
	+PotEng = -3904.6175 E_bond = 0.1001 E_angle = 4.5799
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.7905
	+E_coul = 27150.8030 E_long = -31734.8910 Press = -1089.0884
	+Volume = 11052.8720
	SHAKE stats (type/ave/delta) on step 405000
	- 2 0.957013 9.64337e-06
	- 2 104.52 0.00088894
	----------------- Step 405000 ----- CPU = 2982.2235 (sec) ----------------
	-TotEng = -3295.5771 KinEng = 646.4911 Temp = 299.5641
	-PotEng = -3942.0682 E_bond = 0.0959 E_angle = 3.4096
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4504
	-E_coul = 27064.1636 E_long = -31753.1877 Press = -441.7510
	-Volume = 11206.3161
	+ 2 0.956975 4.63424e-06
	+ 2 104.52 0.000459991
	+---------------- Step 405000 ----- CPU = 3888.5501 (sec) ----------------
	+TotEng = -3259.8100 KinEng = 630.1482 Temp = 291.9912
	+PotEng = -3889.9582 E_bond = 0.1335 E_angle = 1.8416
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.1188
	+E_coul = 27137.9658 E_long = -31735.0178 Press = -260.3248
	+Volume = 10941.1107
	SHAKE stats (type/ave/delta) on step 410000
	- 2 0.957003 1.21235e-05
	- 2 104.52 0.00103386
	----------------- Step 410000 ----- CPU = 3019.9551 (sec) ----------------
	-TotEng = -3294.1964 KinEng = 644.4048 Temp = 298.5973
	-PotEng = -3938.6012 E_bond = 0.1395 E_angle = 3.9530
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9301
	-E_coul = 27112.6097 E_long = -31755.2336 Press = -536.2042
	-Volume = 10876.7630
	+ 2 0.957016 6.98333e-06
	+ 2 104.52 0.000692676
	+---------------- Step 410000 ----- CPU = 3937.0589 (sec) ----------------
	+TotEng = -3271.0420 KinEng = 632.0459 Temp = 292.8706
	+PotEng = -3903.0879 E_bond = 0.1187 E_angle = 2.1870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2430
	+E_coul = 27105.3953 E_long = -31739.0320 Press = 472.1840
	+Volume = 10781.3268
	SHAKE stats (type/ave/delta) on step 415000
	- 2 0.957025 2.13824e-05
	- 2 104.52 0.00122296
	----------------- Step 415000 ----- CPU = 3057.5729 (sec) ----------------
	-TotEng = -3287.0296 KinEng = 673.9773 Temp = 312.3003
	-PotEng = -3961.0069 E_bond = 2.2910 E_angle = 0.5738
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4687
	-E_coul = 27047.0802 E_long = -31752.4205 Press = -236.3499
	-Volume = 10912.6309
	+ 2 0.956951 4.05832e-06
	+ 2 104.52 0.000370053
	+---------------- Step 415000 ----- CPU = 3986.0853 (sec) ----------------
	+TotEng = -3252.1724 KinEng = 657.9258 Temp = 304.8625
	+PotEng = -3910.0983 E_bond = 0.5271 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0186
	+E_coul = 27112.2423 E_long = -31736.5959 Press = 2.9874
	+Volume = 10855.6127
	SHAKE stats (type/ave/delta) on step 420000
	- 2 0.957061 5.65152e-06
	- 2 104.52 0.000417754
	----------------- Step 420000 ----- CPU = 3095.3297 (sec) ----------------
	-TotEng = -3310.9551 KinEng = 638.5243 Temp = 295.8725
	-PotEng = -3949.4794 E_bond = 0.2913 E_angle = 3.5387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9894
	-E_coul = 27024.7000 E_long = -31754.9988 Press = 810.1937
	-Volume = 10899.4817
	+ 2 0.956953 8.05814e-06
	+ 2 104.52 0.000738544
	+---------------- Step 420000 ----- CPU = 4035.6343 (sec) ----------------
	+TotEng = -3373.4114 KinEng = 633.8190 Temp = 293.6922
	+PotEng = -4007.2305 E_bond = 1.6560 E_angle = 1.4362
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.0746
	+E_coul = 26946.6800 E_long = -31739.0772 Press = 167.4820
	+Volume = 10677.2101
	SHAKE stats (type/ave/delta) on step 425000
	- 2 0.957008 1.50661e-05
	- 2 104.52 0.00168786
	----------------- Step 425000 ----- CPU = 3132.1489 (sec) ----------------
	-TotEng = -3259.8078 KinEng = 657.0989 Temp = 304.4794
	-PotEng = -3916.9067 E_bond = 1.0409 E_angle = 1.5936
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9751
	-E_coul = 27096.5895 E_long = -31753.1058 Press = 8.5201
	-Volume = 11064.5286
	+ 2 0.956984 9.73831e-06
	+ 2 104.52 0.000870894
	+---------------- Step 425000 ----- CPU = 4084.8431 (sec) ----------------
	+TotEng = -3249.3321 KinEng = 679.6507 Temp = 314.9292
	+PotEng = -3928.9828 E_bond = 0.2302 E_angle = 2.2612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7510
	+E_coul = 27107.7834 E_long = -31738.0086 Press = -498.9518
	+Volume = 10931.1166
	SHAKE stats (type/ave/delta) on step 430000
	- 2 0.957045 1.0328e-05
	- 2 104.52 0.000819243
	----------------- Step 430000 ----- CPU = 3169.5030 (sec) ----------------
	-TotEng = -3374.2163 KinEng = 623.6124 Temp = 288.9628
	-PotEng = -3997.8288 E_bond = 0.8000 E_angle = 1.5563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.6500
	-E_coul = 26970.6736 E_long = -31757.5087 Press = 186.0473
	-Volume = 11012.2383
	+ 2 0.957043 8.44971e-06
	+ 2 104.52 0.000573258
	+---------------- Step 430000 ----- CPU = 4137.4861 (sec) ----------------
	+TotEng = -3281.3727 KinEng = 656.4370 Temp = 304.1727
	+PotEng = -3937.8097 E_bond = 1.4310 E_angle = 1.7355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8292
	+E_coul = 27049.2344 E_long = -31738.0398 Press = 78.5216
	+Volume = 10809.6204
	SHAKE stats (type/ave/delta) on step 435000
	- 2 0.95706 1.44997e-05
	- 2 104.52 0.00105059
	----------------- Step 435000 ----- CPU = 3206.5570 (sec) ----------------
	-TotEng = -3249.6145 KinEng = 661.9297 Temp = 306.7178
	-PotEng = -3911.5442 E_bond = 0.1966 E_angle = 3.2883
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8639
	-E_coul = 27068.5757 E_long = -31754.4687 Press = 729.0619
	-Volume = 11076.5627
	+ 2 0.957017 4.6223e-06
	+ 2 104.52 0.000495876
	+---------------- Step 435000 ----- CPU = 4186.5830 (sec) ----------------
	+TotEng = -3242.8309 KinEng = 675.9029 Temp = 313.1926
	+PotEng = -3918.7338 E_bond = 0.1696 E_angle = 2.3928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4822
	+E_coul = 27118.7188 E_long = -31737.4971 Press = -768.2445
	+Volume = 10998.1783
	SHAKE stats (type/ave/delta) on step 440000
	- 2 0.957049 7.72251e-06
	- 2 104.52 0.0005877
	----------------- Step 440000 ----- CPU = 3244.2234 (sec) ----------------
	-TotEng = -3316.8821 KinEng = 637.4715 Temp = 295.3847
	-PotEng = -3954.3537 E_bond = 0.5487 E_angle = 1.9022
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.0852
	-E_coul = 27136.2837 E_long = -31753.1736 Press = -1633.9263
	-Volume = 10859.9282
	+ 2 0.957011 6.29869e-06
	+ 2 104.52 0.000457296
	+---------------- Step 440000 ----- CPU = 4235.8324 (sec) ----------------
	+TotEng = -3246.3175 KinEng = 652.7857 Temp = 302.4808
	+PotEng = -3899.1032 E_bond = 0.4741 E_angle = 1.2318
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6523
	+E_coul = 27114.0300 E_long = -31733.4915 Press = 54.4052
	+Volume = 10767.6215
	SHAKE stats (type/ave/delta) on step 445000
	- 2 0.956982 5.83494e-06
	- 2 104.52 0.000554757
	----------------- Step 445000 ----- CPU = 3282.0313 (sec) ----------------
	-TotEng = -3300.8642 KinEng = 641.6951 Temp = 297.3417
	-PotEng = -3942.5594 E_bond = 0.9115 E_angle = 1.7748
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7516
	-E_coul = 27063.6769 E_long = -31756.6741 Press = -9.1130
	-Volume = 10956.0576
	+ 2 0.957047 7.49404e-06
	+ 2 104.52 0.000623454
	+---------------- Step 445000 ----- CPU = 4285.1727 (sec) ----------------
	+TotEng = -3262.0602 KinEng = 660.4567 Temp = 306.0353
	+PotEng = -3922.5169 E_bond = 0.3623 E_angle = 2.4148
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.6630
	+E_coul = 27061.2358 E_long = -31738.1928 Press = 478.0984
	+Volume = 10882.2957
	SHAKE stats (type/ave/delta) on step 450000
	- 2 0.956999 8.58267e-06
	- 2 104.52 0.00055926
	----------------- Step 450000 ----- CPU = 3319.4446 (sec) ----------------
	-TotEng = -3365.4658 KinEng = 622.1934 Temp = 288.3052
	-PotEng = -3987.6592 E_bond = 0.0890 E_angle = 2.8150
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4202
	-E_coul = 27012.4099 E_long = -31751.3933 Press = -601.8770
	-Volume = 11033.6580
	+ 2 0.956994 1.2224e-05
	+ 2 104.52 0.00105909
	+---------------- Step 450000 ----- CPU = 4333.5508 (sec) ----------------
	+TotEng = -3299.0142 KinEng = 613.2751 Temp = 284.1728
	+PotEng = -3912.2892 E_bond = 0.3207 E_angle = 2.1195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8265
	+E_coul = 27063.7890 E_long = -31734.3449 Press = 61.4815
	+Volume = 11258.0807
	SHAKE stats (type/ave/delta) on step 455000
	- 2 0.956993 9.41419e-06
	- 2 104.52 0.000941463
	----------------- Step 455000 ----- CPU = 3355.8686 (sec) ----------------
	-TotEng = -3310.1548 KinEng = 620.5790 Temp = 287.5572
	-PotEng = -3930.7338 E_bond = 0.4508 E_angle = 0.8597
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3596
	-E_coul = 27080.5271 E_long = -31754.9310 Press = 484.0022
	-Volume = 10720.7273
	+ 2 0.956987 6.02372e-06
	+ 2 104.52 0.0005195
	+---------------- Step 455000 ----- CPU = 4382.2615 (sec) ----------------
	+TotEng = -3307.7741 KinEng = 648.7607 Temp = 300.6157
	+PotEng = -3956.5348 E_bond = 0.9182 E_angle = 2.1642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1109
	+E_coul = 27042.5420 E_long = -31737.2702 Press = -483.1812
	+Volume = 11020.0782
	SHAKE stats (type/ave/delta) on step 460000
	- 2 0.956944 1.02414e-05
	- 2 104.52 0.000960727
	----------------- Step 460000 ----- CPU = 3393.6682 (sec) ----------------
	-TotEng = -3280.7426 KinEng = 683.7074 Temp = 316.8089
	-PotEng = -3964.4500 E_bond = 0.3660 E_angle = 1.4106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.2781
	-E_coul = 27028.3895 E_long = -31754.8942 Press = 208.6524
	-Volume = 10900.5548
	+ 2 0.956987 8.9005e-06
	+ 2 104.52 0.000669093
	+---------------- Step 460000 ----- CPU = 4430.8527 (sec) ----------------
	+TotEng = -3343.5339 KinEng = 651.1486 Temp = 301.7222
	+PotEng = -3994.6825 E_bond = 0.3370 E_angle = 2.5204
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8258
	+E_coul = 26988.3442 E_long = -31736.7100 Press = -390.0611
	+Volume = 11142.5047
	SHAKE stats (type/ave/delta) on step 465000
	- 2 0.957021 4.92406e-06
	- 2 104.52 0.000425909
	----------------- Step 465000 ----- CPU = 3431.2279 (sec) ----------------
	-TotEng = -3290.2139 KinEng = 647.5458 Temp = 300.0528
	-PotEng = -3937.7597 E_bond = 0.2444 E_angle = 1.4438
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1262
	-E_coul = 27107.1800 E_long = -31757.7540 Press = -520.6114
	-Volume = 10853.6268
	+ 2 0.95698 9.78183e-06
	+ 2 104.52 0.000726445
	+---------------- Step 465000 ----- CPU = 4477.9168 (sec) ----------------
	+TotEng = -3336.9544 KinEng = 661.8629 Temp = 306.6869
	+PotEng = -3998.8173 E_bond = 0.2092 E_angle = 2.4254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4747
	+E_coul = 26990.0166 E_long = -31734.9433 Press = -615.1866
	+Volume = 11060.8749
	SHAKE stats (type/ave/delta) on step 470000
	- 2 0.957025 6.31015e-06
	- 2 104.52 0.000617619
	----------------- Step 470000 ----- CPU = 3467.5353 (sec) ----------------
	-TotEng = -3295.0274 KinEng = 658.1751 Temp = 304.9781
	-PotEng = -3953.2026 E_bond = 0.6146 E_angle = 0.5716
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1083
	-E_coul = 27062.1870 E_long = -31753.6841 Press = -739.2895
	-Volume = 11231.4084
	+ 2 0.956982 5.50053e-06
	+ 2 104.52 0.000458926
	+---------------- Step 470000 ----- CPU = 4524.7762 (sec) ----------------
	+TotEng = -3241.6498 KinEng = 637.9878 Temp = 295.6239
	+PotEng = -3879.6377 E_bond = 0.3390 E_angle = 0.6506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2331
	+E_coul = 27165.7496 E_long = -31736.6100 Press = -457.2133
	+Volume = 11156.7255
	SHAKE stats (type/ave/delta) on step 475000
	- 2 0.957041 5.04267e-06
	- 2 104.52 0.000424294
	----------------- Step 475000 ----- CPU = 3504.6093 (sec) ----------------
	-TotEng = -3333.4993 KinEng = 668.6974 Temp = 309.8537
	-PotEng = -4002.1967 E_bond = 0.6935 E_angle = 1.8488
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7205
	-E_coul = 27006.4287 E_long = -31756.8883 Press = -405.7717
	-Volume = 11037.8569
	+ 2 0.956975 6.09678e-06
	+ 2 104.52 0.00060886
	+---------------- Step 475000 ----- CPU = 4571.3627 (sec) ----------------
	+TotEng = -3322.1178 KinEng = 631.2789 Temp = 292.5152
	+PotEng = -3953.3967 E_bond = 0.1151 E_angle = 1.0275
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8916
	+E_coul = 27040.4028 E_long = -31735.8337 Press = -346.8495
	+Volume = 10985.7074
	SHAKE stats (type/ave/delta) on step 480000
	- 2 0.956986 5.53525e-06
	- 2 104.52 0.000531343
	----------------- Step 480000 ----- CPU = 3541.3146 (sec) ----------------
	-TotEng = -3272.7204 KinEng = 645.7883 Temp = 299.2384
	-PotEng = -3918.5088 E_bond = 0.5483 E_angle = 1.9818
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9850
	-E_coul = 27116.1302 E_long = -31756.1540 Press = -171.3269
	-Volume = 10839.7334
	+ 2 0.95702 1.11489e-05
	+ 2 104.52 0.000501159
	+---------------- Step 480000 ----- CPU = 4618.8486 (sec) ----------------
	+TotEng = -3274.1908 KinEng = 660.4297 Temp = 306.0228
	+PotEng = -3934.6205 E_bond = 1.5379 E_angle = 1.5134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5003
	+E_coul = 27012.4953 E_long = -31735.6675 Press = 1335.5467
	+Volume = 10834.8938
	SHAKE stats (type/ave/delta) on step 485000
	- 2 0.957036 4.97782e-06
	- 2 104.52 0.000449578
	----------------- Step 485000 ----- CPU = 3578.0388 (sec) ----------------
	-TotEng = -3293.5481 KinEng = 689.1313 Temp = 319.3222
	-PotEng = -3982.6794 E_bond = 0.1761 E_angle = 1.7193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1866
	-E_coul = 26976.1473 E_long = -31755.9087 Press = 926.5384
	-Volume = 10835.1328
	+ 2 0.95699 7.69195e-06
	+ 2 104.52 0.000668182
	+---------------- Step 485000 ----- CPU = 4666.2549 (sec) ----------------
	+TotEng = -3262.7448 KinEng = 660.0522 Temp = 305.8479
	+PotEng = -3922.7971 E_bond = 0.1804 E_angle = 0.7676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0946
	+E_coul = 27082.6033 E_long = -31737.4429 Press = -199.4004
	+Volume = 11290.7315
	SHAKE stats (type/ave/delta) on step 490000
	- 2 0.956957 4.63235e-06
	- 2 104.52 0.000438128
	----------------- Step 490000 ----- CPU = 3615.3686 (sec) ----------------
	-TotEng = -3275.1514 KinEng = 638.5917 Temp = 295.9037
	-PotEng = -3913.7432 E_bond = 0.6690 E_angle = 2.4038
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.5815
	-E_coul = 27117.8462 E_long = -31753.2437 Press = -139.4337
	-Volume = 10971.4327
	+ 2 0.957051 8.84509e-06
	+ 2 104.52 0.000808004
	+---------------- Step 490000 ----- CPU = 4713.6501 (sec) ----------------
	+TotEng = -3344.6546 KinEng = 624.8327 Temp = 289.5282
	+PotEng = -3969.4873 E_bond = 0.8212 E_angle = 1.1622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3658
	+E_coul = 27020.4104 E_long = -31738.2470 Press = 409.6071
	+Volume = 10791.8278
	SHAKE stats (type/ave/delta) on step 495000
	- 2 0.957038 9.7415e-06
	- 2 104.52 0.000707589
	----------------- Step 495000 ----- CPU = 3652.9115 (sec) ----------------
	-TotEng = -3353.5578 KinEng = 625.6442 Temp = 289.9042
	-PotEng = -3979.2020 E_bond = 0.6697 E_angle = 1.1850
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9741
	-E_coul = 27040.9265 E_long = -31752.9573 Press = -658.3439
	-Volume = 10787.7025
	+ 2 0.957044 4.56807e-06
	+ 2 104.52 0.000419893
	+---------------- Step 495000 ----- CPU = 4761.1711 (sec) ----------------
	+TotEng = -3271.7087 KinEng = 643.8236 Temp = 298.3280
	+PotEng = -3915.5323 E_bond = 0.3438 E_angle = 1.9874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3628
	+E_coul = 27096.4128 E_long = -31737.6391 Press = -353.4733
	+Volume = 11009.7599
	SHAKE stats (type/ave/delta) on step 500000
	- 2 0.95702 5.18723e-06
	- 2 104.52 0.000456801
	----------------- Step 500000 ----- CPU = 3690.7605 (sec) ----------------
	-TotEng = -3307.4656 KinEng = 639.2972 Temp = 296.2306
	-PotEng = -3946.7628 E_bond = 0.4277 E_angle = 3.4544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3099
	-E_coul = 27038.8196 E_long = -31755.7745 Press = 39.6237
	-Volume = 11227.1316
	+ 2 0.956991 8.63469e-06
	+ 2 104.52 0.000828753
	+---------------- Step 500000 ----- CPU = 4809.9326 (sec) ----------------
	+TotEng = -3260.3599 KinEng = 674.6947 Temp = 312.6327
	+PotEng = -3935.0546 E_bond = 0.6658 E_angle = 0.5298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5172
	+E_coul = 27087.8301 E_long = -31737.5975 Press = -713.5000
	+Volume = 11124.8555
	SHAKE stats (type/ave/delta) on step 505000
	- 2 0.956957 8.91875e-06
	- 2 104.52 0.0007497
	----------------- Step 505000 ----- CPU = 3726.4514 (sec) ----------------
	-TotEng = -3334.4652 KinEng = 645.0181 Temp = 298.8815
	-PotEng = -3979.4833 E_bond = 0.5315 E_angle = 2.4685
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6824
	-E_coul = 26993.5562 E_long = -31755.7218 Press = 381.2163
	-Volume = 10938.1267
	+ 2 0.957006 5.84627e-06
	+ 2 104.52 0.000458717
	+---------------- Step 505000 ----- CPU = 4857.2273 (sec) ----------------
	+TotEng = -3304.2558 KinEng = 653.1391 Temp = 302.6445
	+PotEng = -3957.3949 E_bond = 0.5788 E_angle = 1.3818
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.2410
	+E_coul = 27005.6537 E_long = -31735.2501 Press = 653.4642
	+Volume = 10782.4164
	SHAKE stats (type/ave/delta) on step 510000
	- 2 0.957072 5.67341e-06
	- 2 104.52 0.000585579
	----------------- Step 510000 ----- CPU = 3761.7016 (sec) ----------------
	-TotEng = -3325.8744 KinEng = 632.2411 Temp = 292.9610
	-PotEng = -3958.1155 E_bond = 0.2705 E_angle = 3.1041
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8227
	-E_coul = 27031.0814 E_long = -31757.3941 Press = 114.8650
	-Volume = 10964.9693
	+ 2 0.957048 4.48921e-06
	+ 2 104.52 0.000509265
	+---------------- Step 510000 ----- CPU = 4904.1629 (sec) ----------------
	+TotEng = -3293.6183 KinEng = 659.3135 Temp = 305.5055
	+PotEng = -3952.9317 E_bond = 1.6527 E_angle = 1.5647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1979
	+E_coul = 27019.9663 E_long = -31738.3134 Press = 56.9969
	+Volume = 11012.8592
	SHAKE stats (type/ave/delta) on step 515000
	- 2 0.957039 7.76414e-06
	- 2 104.52 0.000471167
	----------------- Step 515000 ----- CPU = 3796.4701 (sec) ----------------
	-TotEng = -3306.3357 KinEng = 655.5316 Temp = 303.7531
	-PotEng = -3961.8673 E_bond = 0.3533 E_angle = 1.1602
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1655
	-E_coul = 27047.5113 E_long = -31754.0575 Press = 235.0550
	-Volume = 10732.2492
	+ 2 0.956967 6.71726e-06
	+ 2 104.52 0.000541522
	+---------------- Step 515000 ----- CPU = 4949.8900 (sec) ----------------
	+TotEng = -3242.9252 KinEng = 689.9725 Temp = 319.7120
	+PotEng = -3932.8977 E_bond = 0.2898 E_angle = 2.8102
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0751
	+E_coul = 27031.9326 E_long = -31737.0055 Press = 729.9840
	+Volume = 10869.6685
	SHAKE stats (type/ave/delta) on step 520000
	- 2 0.956991 7.98494e-06
	- 2 104.52 0.000565143
	----------------- Step 520000 ----- CPU = 3831.7285 (sec) ----------------
	-TotEng = -3310.1230 KinEng = 668.6311 Temp = 309.8230
	-PotEng = -3978.7541 E_bond = 0.0424 E_angle = 1.6983
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1287
	-E_coul = 27042.6371 E_long = -31755.2606 Press = -401.4078
	-Volume = 10980.6258
	+ 2 0.957013 6.56296e-06
	+ 2 104.52 0.000501103
	+---------------- Step 520000 ----- CPU = 4995.6627 (sec) ----------------
	+TotEng = -3293.6638 KinEng = 650.2473 Temp = 301.3046
	+PotEng = -3943.9112 E_bond = 0.2120 E_angle = 1.4162
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.7695
	+E_coul = 27032.4466 E_long = -31736.7555 Press = 662.8957
	+Volume = 10829.7459
	SHAKE stats (type/ave/delta) on step 525000
	- 2 0.957042 1.12453e-05
	- 2 104.52 0.000699653
	----------------- Step 525000 ----- CPU = 3867.2328 (sec) ----------------
	-TotEng = -3331.1701 KinEng = 664.4428 Temp = 307.8823
	-PotEng = -3995.6128 E_bond = 1.4870 E_angle = 1.0180
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4958
	-E_coul = 26962.5556 E_long = -31754.1693 Press = 517.2126
	-Volume = 10883.5285
	+ 2 0.957036 6.42912e-06
	+ 2 104.52 0.000452223
	+---------------- Step 525000 ----- CPU = 5041.4149 (sec) ----------------
	+TotEng = -3330.9128 KinEng = 615.7198 Temp = 285.3056
	+PotEng = -3946.6327 E_bond = 0.0431 E_angle = 2.2611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2606
	+E_coul = 27096.9383 E_long = -31737.1358 Press = -923.1458
	+Volume = 11046.6674
	SHAKE stats (type/ave/delta) on step 530000
	- 2 0.956986 5.48772e-06
	- 2 104.52 0.000402976
	----------------- Step 530000 ----- CPU = 3904.2577 (sec) ----------------
	-TotEng = -3255.8972 KinEng = 641.1953 Temp = 297.1101
	-PotEng = -3897.0925 E_bond = 0.6116 E_angle = 1.1235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7007
	-E_coul = 27122.5972 E_long = -31756.1255 Press = 270.1631
	-Volume = 11038.5522
	+ 2 0.957061 7.95756e-06
	+ 2 104.52 0.000532457
	+---------------- Step 530000 ----- CPU = 5089.6799 (sec) ----------------
	+TotEng = -3264.3850 KinEng = 621.3875 Temp = 287.9318
	+PotEng = -3885.7725 E_bond = 0.2857 E_angle = 3.1816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8664
	+E_coul = 27128.0458 E_long = -31735.1521 Press = -288.5803
	+Volume = 11139.3826
	SHAKE stats (type/ave/delta) on step 535000
	- 2 0.956973 7.55777e-06
	- 2 104.52 0.000660231
	----------------- Step 535000 ----- CPU = 3941.6070 (sec) ----------------
	-TotEng = -3309.2265 KinEng = 668.3789 Temp = 309.7062
	-PotEng = -3977.6054 E_bond = 0.4337 E_angle = 1.3280
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8015
	-E_coul = 27024.1815 E_long = -31757.3501 Press = 379.1722
	-Volume = 10739.1218
	+ 2 0.957022 7.61916e-06
	+ 2 104.52 0.000808932
	+---------------- Step 535000 ----- CPU = 5137.4779 (sec) ----------------
	+TotEng = -3315.0353 KinEng = 641.9741 Temp = 297.4710
	+PotEng = -3957.0093 E_bond = 0.4205 E_angle = 1.7196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4042
	+E_coul = 27071.8316 E_long = -31737.3853 Press = -752.4177
	+Volume = 10981.3564
	SHAKE stats (type/ave/delta) on step 540000
	- 2 0.957012 5.10198e-06
	- 2 104.52 0.000575553
	----------------- Step 540000 ----- CPU = 3978.7229 (sec) ----------------
	-TotEng = -3236.5308 KinEng = 636.6092 Temp = 294.9851
	-PotEng = -3873.1400 E_bond = 0.1946 E_angle = 2.1350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3909
	-E_coul = 27136.2189 E_long = -31755.0793 Press = 737.4508
	-Volume = 10876.1190
	+ 2 0.956966 1.35687e-05
	+ 2 104.52 0.00122103
	+---------------- Step 540000 ----- CPU = 5184.3433 (sec) ----------------
	+TotEng = -3282.7617 KinEng = 648.4848 Temp = 300.4878
	+PotEng = -3931.2465 E_bond = 0.7607 E_angle = 0.8254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0558
	+E_coul = 27025.3485 E_long = -31736.2369 Press = 756.0638
	+Volume = 11167.3623
	SHAKE stats (type/ave/delta) on step 545000
	- 2 0.956986 4.67418e-06
	- 2 104.52 0.000397588
	----------------- Step 545000 ----- CPU = 4016.5921 (sec) ----------------
	-TotEng = -3320.0224 KinEng = 644.5097 Temp = 298.6459
	-PotEng = -3964.5321 E_bond = 0.2260 E_angle = 1.1570
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5461
	-E_coul = 27032.4481 E_long = -31756.9093 Press = -134.6168
	-Volume = 11125.4037
	+ 2 0.956989 1.07362e-05
	+ 2 104.52 0.000809491
	+---------------- Step 545000 ----- CPU = 5232.3061 (sec) ----------------
	+TotEng = -3271.6181 KinEng = 677.1060 Temp = 313.7500
	+PotEng = -3948.7241 E_bond = 0.2094 E_angle = 1.2737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6301
	+E_coul = 27054.6852 E_long = -31737.5224 Press = 76.3684
	+Volume = 10972.5287
	SHAKE stats (type/ave/delta) on step 550000
	- 2 0.957016 4.67574e-06
	- 2 104.52 0.000391343
	----------------- Step 550000 ----- CPU = 4054.5808 (sec) ----------------
	-TotEng = -3343.9917 KinEng = 639.1571 Temp = 296.1657
	-PotEng = -3983.1489 E_bond = 0.3175 E_angle = 1.0660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.7003
	-E_coul = 26984.4611 E_long = -31756.6937 Press = 853.2207
	-Volume = 10849.2448
	+ 2 0.957064 7.45279e-06
	+ 2 104.52 0.000537593
	+---------------- Step 550000 ----- CPU = 5279.2731 (sec) ----------------
	+TotEng = -3303.0612 KinEng = 659.6100 Temp = 305.6429
	+PotEng = -3962.6712 E_bond = 0.1593 E_angle = 1.1800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.0004
	+E_coul = 27020.7271 E_long = -31736.7381 Press = 58.1078
	+Volume = 10884.6243
	SHAKE stats (type/ave/delta) on step 555000
	- 2 0.956964 1.19359e-05
	- 2 104.52 0.000765107
	----------------- Step 555000 ----- CPU = 4091.7362 (sec) ----------------
	-TotEng = -3246.6961 KinEng = 657.3003 Temp = 304.5727
	-PotEng = -3903.9964 E_bond = 0.3758 E_angle = 2.1866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0602
	-E_coul = 27161.0430 E_long = -31755.6620 Press = -967.9791
	-Volume = 11051.3346
	+ 2 0.95702 1.31433e-05
	+ 2 104.52 0.000835434
	+---------------- Step 555000 ----- CPU = 5326.7542 (sec) ----------------
	+TotEng = -3291.0264 KinEng = 654.2868 Temp = 303.1763
	+PotEng = -3945.3133 E_bond = 0.4425 E_angle = 0.6121
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.4245
	+E_coul = 27031.6705 E_long = -31736.4628 Press = -5.5604
	+Volume = 10999.6353
	SHAKE stats (type/ave/delta) on step 560000
	- 2 0.957007 5.73595e-06
	- 2 104.52 0.000599956
	----------------- Step 560000 ----- CPU = 4127.9769 (sec) ----------------
	-TotEng = -3290.4107 KinEng = 649.1867 Temp = 300.8131
	-PotEng = -3939.5975 E_bond = 0.0987 E_angle = 0.4526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7437
	-E_coul = 27080.1738 E_long = -31754.0663 Press = 13.1286
	-Volume = 10810.8419
	+ 2 0.956993 6.54949e-06
	+ 2 104.52 0.000745404
	+---------------- Step 560000 ----- CPU = 5375.4073 (sec) ----------------
	+TotEng = -3265.6512 KinEng = 642.2693 Temp = 297.6078
	+PotEng = -3907.9205 E_bond = 0.4311 E_angle = 1.0226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5693
	+E_coul = 27151.8338 E_long = -31736.7774 Press = -621.0268
	+Volume = 10904.5766
	SHAKE stats (type/ave/delta) on step 565000
	- 2 0.956988 5.19524e-06
	- 2 104.52 0.000513997
	----------------- Step 565000 ----- CPU = 4164.1129 (sec) ----------------
	-TotEng = -3299.3691 KinEng = 647.9609 Temp = 300.2451
	-PotEng = -3947.3300 E_bond = 0.6967 E_angle = 0.9854
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.4829
	-E_coul = 27117.8074 E_long = -31756.3024 Press = -1151.3945
	-Volume = 11148.0766
	+ 2 0.956983 1.5896e-05
	+ 2 104.52 0.000975904
	+---------------- Step 565000 ----- CPU = 5424.1959 (sec) ----------------
	+TotEng = -3261.9352 KinEng = 652.9975 Temp = 302.5789
	+PotEng = -3914.9328 E_bond = 0.5013 E_angle = 1.0113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0568
	+E_coul = 27113.9436 E_long = -31736.4457 Press = -595.7914
	+Volume = 10934.2760
	SHAKE stats (type/ave/delta) on step 570000
	- 2 0.956997 7.2677e-06
	- 2 104.52 0.000402543
	----------------- Step 570000 ----- CPU = 4200.4411 (sec) ----------------
	-TotEng = -3359.9983 KinEng = 617.7216 Temp = 286.2332
	-PotEng = -3977.7200 E_bond = 0.6142 E_angle = 2.3204
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5361
	-E_coul = 27073.9701 E_long = -31757.1607 Press = -696.7537
	-Volume = 10692.6209
	+ 2 0.957002 5.52398e-06
	+ 2 104.52 0.000394741
	+---------------- Step 570000 ----- CPU = 5472.9402 (sec) ----------------
	+TotEng = -3293.0019 KinEng = 630.9970 Temp = 292.3846
	+PotEng = -3923.9989 E_bond = 0.2881 E_angle = 1.6189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6072
	+E_coul = 27098.7855 E_long = -31735.2985 Press = -703.0074
	+Volume = 11057.7729
	SHAKE stats (type/ave/delta) on step 575000
	- 2 0.956991 4.61885e-06
	- 2 104.52 0.000542383
	----------------- Step 575000 ----- CPU = 4236.4646 (sec) ----------------
	-TotEng = -3225.9325 KinEng = 674.6229 Temp = 312.5995
	-PotEng = -3900.5554 E_bond = 0.1336 E_angle = 0.8238
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4718
	-E_coul = 27078.9630 E_long = -31753.9477 Press = 749.2560
	-Volume = 11033.3683
	+ 2 0.956994 5.23565e-06
	+ 2 104.52 0.000403578
	+---------------- Step 575000 ----- CPU = 5520.3416 (sec) ----------------
	+TotEng = -3238.4544 KinEng = 645.8540 Temp = 299.2688
	+PotEng = -3884.3084 E_bond = 3.0361 E_angle = 1.5387
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3341
	+E_coul = 27121.2787 E_long = -31737.4961 Press = -486.1457
	+Volume = 11173.3613
	SHAKE stats (type/ave/delta) on step 580000
	- 2 0.957035 1.25419e-05
	- 2 104.52 0.00146325
	----------------- Step 580000 ----- CPU = 4273.3416 (sec) ----------------
	-TotEng = -3226.1781 KinEng = 648.8126 Temp = 300.6398
	-PotEng = -3874.9907 E_bond = 0.9709 E_angle = 1.1713
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7753
	-E_coul = 27179.7289 E_long = -31750.6372 Press = -914.0648
	-Volume = 11186.0265
	+ 2 0.957011 5.03439e-06
	+ 2 104.52 0.000404145
	+---------------- Step 580000 ----- CPU = 5568.9516 (sec) ----------------
	+TotEng = -3305.8920 KinEng = 632.6991 Temp = 293.1733
	+PotEng = -3938.5911 E_bond = 0.9338 E_angle = 1.8281
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.0542
	+E_coul = 27119.0939 E_long = -31739.5011 Press = -1031.8731
	+Volume = 10904.9162
	SHAKE stats (type/ave/delta) on step 585000
	- 2 0.957026 9.19568e-06
	- 2 104.52 0.000939688
	----------------- Step 585000 ----- CPU = 4310.3109 (sec) ----------------
	-TotEng = -3305.9105 KinEng = 649.4557 Temp = 300.9378
	-PotEng = -3955.3663 E_bond = 0.8293 E_angle = 0.6686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8275
	-E_coul = 27030.6667 E_long = -31755.3583 Press = -249.0625
	-Volume = 11249.0541
	+ 2 0.957022 5.13613e-06
	+ 2 104.52 0.000597267
	+---------------- Step 585000 ----- CPU = 5616.0280 (sec) ----------------
	+TotEng = -3349.4541 KinEng = 640.9815 Temp = 297.0111
	+PotEng = -3990.4356 E_bond = 0.1689 E_angle = 1.6397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.5718
	+E_coul = 26963.7885 E_long = -31736.6046 Press = 279.5246
	+Volume = 10997.4550
	SHAKE stats (type/ave/delta) on step 590000
	- 2 0.957031 6.21877e-06
	- 2 104.52 0.000540494
	----------------- Step 590000 ----- CPU = 4347.1998 (sec) ----------------
	-TotEng = -3312.4411 KinEng = 624.5851 Temp = 289.4135
	-PotEng = -3937.0263 E_bond = 0.5653 E_angle = 2.5684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3617
	-E_coul = 27103.8064 E_long = -31756.3281 Press = -522.0725
	-Volume = 10901.9492
	+ 2 0.956999 5.12121e-06
	+ 2 104.52 0.000428482
	+---------------- Step 590000 ----- CPU = 5664.3035 (sec) ----------------
	+TotEng = -3304.1872 KinEng = 640.6962 Temp = 296.8789
	+PotEng = -3944.8835 E_bond = 0.6694 E_angle = 1.5188
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.7789
	+E_coul = 27023.9775 E_long = -31735.8280 Press = 729.6177
	+Volume = 10869.8402
	SHAKE stats (type/ave/delta) on step 595000
	- 2 0.956968 8.81129e-06
	- 2 104.52 0.000772954
	----------------- Step 595000 ----- CPU = 4384.6140 (sec) ----------------
	-TotEng = -3256.7392 KinEng = 641.4574 Temp = 297.2316
	-PotEng = -3898.1966 E_bond = 0.3393 E_angle = 1.3553
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8426
	-E_coul = 27102.5520 E_long = -31751.2857 Press = 631.1489
	-Volume = 11092.8350
	+ 2 0.95697 4.76793e-06
	+ 2 104.52 0.00042217
	+---------------- Step 595000 ----- CPU = 5711.9929 (sec) ----------------
	+TotEng = -3318.2179 KinEng = 659.9521 Temp = 305.8015
	+PotEng = -3978.1700 E_bond = 2.3420 E_angle = 4.3113
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2758
	+E_coul = 27020.0916 E_long = -31738.1906 Press = -733.9966
	+Volume = 10919.4034
	SHAKE stats (type/ave/delta) on step 600000
	- 2 0.956961 5.7513e-06
	- 2 104.52 0.000418249
	----------------- Step 600000 ----- CPU = 4421.9539 (sec) ----------------
	-TotEng = -3316.1964 KinEng = 626.0758 Temp = 290.1042
	-PotEng = -3942.2722 E_bond = 0.8431 E_angle = 0.4571
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3333
	-E_coul = 27097.2686 E_long = -31755.1743 Press = -585.5653
	-Volume = 11027.9159
	+ 2 0.956974 4.81476e-06
	+ 2 104.52 0.000388134
	+---------------- Step 600000 ----- CPU = 5760.5320 (sec) ----------------
	+TotEng = -3268.7744 KinEng = 623.1896 Temp = 288.7668
	+PotEng = -3891.9639 E_bond = 0.3876 E_angle = 0.4578
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.1592
	+E_coul = 27173.9682 E_long = -31738.9367 Press = -1013.3035
	+Volume = 10991.0692
	SHAKE stats (type/ave/delta) on step 605000
	- 2 0.956999 7.94374e-06
	- 2 104.52 0.00057956
	----------------- Step 605000 ----- CPU = 4458.5172 (sec) ----------------
	-TotEng = -3268.2729 KinEng = 663.1804 Temp = 307.2974
	-PotEng = -3931.4534 E_bond = 0.3238 E_angle = 1.1057
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.2380
	-E_coul = 27069.7411 E_long = -31755.8619 Press = 352.4436
	-Volume = 11118.0779
	+ 2 0.957001 5.03021e-06
	+ 2 104.52 0.000602476
	+---------------- Step 605000 ----- CPU = 5809.2536 (sec) ----------------
	+TotEng = -3298.6954 KinEng = 647.7874 Temp = 300.1647
	+PotEng = -3946.4828 E_bond = 0.0425 E_angle = 1.6622
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3288
	+E_coul = 27058.3914 E_long = -31737.9076 Press = -312.8014
	+Volume = 10953.9862
	SHAKE stats (type/ave/delta) on step 610000
	- 2 0.957016 1.8979e-05
	- 2 104.52 0.000732876
	----------------- Step 610000 ----- CPU = 4495.2911 (sec) ----------------
	-TotEng = -3245.7947 KinEng = 640.5613 Temp = 296.8163
	-PotEng = -3886.3560 E_bond = 0.1465 E_angle = 1.5691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0257
	-E_coul = 27111.5660 E_long = -31753.6633 Press = 1045.5855
	-Volume = 10681.4762
	+ 2 0.957087 5.35441e-06
	+ 2 104.52 0.000446057
	+---------------- Step 610000 ----- CPU = 5858.8384 (sec) ----------------
	+TotEng = -3262.8429 KinEng = 635.5076 Temp = 294.4746
	+PotEng = -3898.3506 E_bond = 0.7113 E_angle = 1.8787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7674
	+E_coul = 27122.8533 E_long = -31733.5613 Press = -608.9595
	+Volume = 11147.1644
	SHAKE stats (type/ave/delta) on step 615000
	- 2 0.957041 1.23944e-05
	- 2 104.52 0.00102002
	----------------- Step 615000 ----- CPU = 4532.6095 (sec) ----------------
	-TotEng = -3229.8785 KinEng = 667.8449 Temp = 309.4587
	-PotEng = -3897.7234 E_bond = 0.1831 E_angle = 0.9930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.8629
	-E_coul = 27172.1557 E_long = -31752.9181 Press = -768.5414
	-Volume = 11016.5712
	+ 2 0.957015 8.5301e-06
	+ 2 104.52 0.000944159
	+---------------- Step 615000 ----- CPU = 5907.1401 (sec) ----------------
	+TotEng = -3313.0552 KinEng = 655.9955 Temp = 303.9681
	+PotEng = -3969.0507 E_bond = 0.7572 E_angle = 1.5288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8674
	+E_coul = 27013.3718 E_long = -31738.5760 Press = 316.3048
	+Volume = 10829.0191
	SHAKE stats (type/ave/delta) on step 620000
	- 2 0.956985 5.69708e-06
	- 2 104.52 0.000404843
	----------------- Step 620000 ----- CPU = 4569.1803 (sec) ----------------
	-TotEng = -3253.8057 KinEng = 677.7209 Temp = 314.0350
	-PotEng = -3931.5266 E_bond = 0.2976 E_angle = 1.0816
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.9961
	-E_coul = 27089.4982 E_long = -31752.4001 Press = -82.9043
	-Volume = 10977.3762
	+ 2 0.957011 5.68359e-06
	+ 2 104.52 0.000387917
	+---------------- Step 620000 ----- CPU = 5955.7176 (sec) ----------------
	+TotEng = -3317.7979 KinEng = 623.2702 Temp = 288.8042
	+PotEng = -3941.0681 E_bond = 0.0655 E_angle = 0.7292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.2170
	+E_coul = 27116.9268 E_long = -31737.0066 Press = -1136.6353
	+Volume = 10941.0239
	SHAKE stats (type/ave/delta) on step 625000
	- 2 0.956998 5.08025e-06
	- 2 104.52 0.000444709
	----------------- Step 625000 ----- CPU = 4606.8076 (sec) ----------------
	-TotEng = -3342.9053 KinEng = 647.6381 Temp = 300.0955
	-PotEng = -3990.5434 E_bond = 0.4834 E_angle = 0.7355
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.7068
	-E_coul = 27002.7628 E_long = -31756.2319 Press = -43.0648
	-Volume = 10859.6148
	+ 2 0.957084 1.01098e-05
	+ 2 104.52 0.000837614
	+---------------- Step 625000 ----- CPU = 6003.5517 (sec) ----------------
	+TotEng = -3242.1027 KinEng = 677.4362 Temp = 313.9030
	+PotEng = -3919.5388 E_bond = 0.3099 E_angle = 2.1646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3097
	+E_coul = 27061.7245 E_long = -31734.0474 Press = 453.3772
	+Volume = 10921.7687
	SHAKE stats (type/ave/delta) on step 630000
	- 2 0.957007 5.25865e-06
	- 2 104.52 0.000551222
	----------------- Step 630000 ----- CPU = 4641.9340 (sec) ----------------
	-TotEng = -3306.3691 KinEng = 634.4478 Temp = 293.9836
	-PotEng = -3940.8169 E_bond = 0.0935 E_angle = 0.5404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8866
	-E_coul = 27066.8328 E_long = -31755.1701 Press = -40.0127
	-Volume = 11038.1904
	+ 2 0.95697 7.08786e-06
	+ 2 104.52 0.000550137
	+---------------- Step 630000 ----- CPU = 6048.9977 (sec) ----------------
	+TotEng = -3301.7001 KinEng = 614.4080 Temp = 284.6977
	+PotEng = -3916.1081 E_bond = 0.3336 E_angle = 1.7334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2708
	+E_coul = 27079.7654 E_long = -31738.2113 Press = -143.5267
	+Volume = 11119.5943
	SHAKE stats (type/ave/delta) on step 635000
	- 2 0.956974 4.25584e-06
	- 2 104.52 0.000364798
	----------------- Step 635000 ----- CPU = 4676.9964 (sec) ----------------
	-TotEng = -3335.9941 KinEng = 623.6154 Temp = 288.9641
	-PotEng = -3959.6095 E_bond = 0.0996 E_angle = 0.6962
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7114
	-E_coul = 27022.4728 E_long = -31755.5894 Press = 209.1304
	-Volume = 11160.9574
	+ 2 0.95704 4.81999e-06
	+ 2 104.52 0.00037957
	+---------------- Step 635000 ----- CPU = 6095.2725 (sec) ----------------
	+TotEng = -3283.1947 KinEng = 663.2851 Temp = 307.3458
	+PotEng = -3946.4797 E_bond = 0.0111 E_angle = 3.5488
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6411
	+E_coul = 27052.0780 E_long = -31735.7587 Press = -362.7774
	+Volume = 11123.9713
	SHAKE stats (type/ave/delta) on step 640000
	- 2 0.957075 8.29593e-06
	- 2 104.52 0.000569557
	----------------- Step 640000 ----- CPU = 4712.8093 (sec) ----------------
	-TotEng = -3221.0123 KinEng = 703.3857 Temp = 325.9272
	-PotEng = -3924.3979 E_bond = 0.2822 E_angle = 1.1815
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.8438
	-E_coul = 27096.5764 E_long = -31754.2819 Press = 125.9967
	-Volume = 10782.4200
	+ 2 0.95697 4.69383e-06
	+ 2 104.52 0.000447864
	+---------------- Step 640000 ----- CPU = 6141.0714 (sec) ----------------
	+TotEng = -3229.7935 KinEng = 661.3159 Temp = 306.4334
	+PotEng = -3891.1094 E_bond = 0.3129 E_angle = 4.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6875
	+E_coul = 27065.3360 E_long = -31734.4480 Press = 809.7617
	+Volume = 10990.2942
	SHAKE stats (type/ave/delta) on step 645000
	- 2 0.956965 5.49426e-06
	- 2 104.52 0.000399089
	----------------- Step 645000 ----- CPU = 4747.5823 (sec) ----------------
	-TotEng = -3245.5032 KinEng = 691.3206 Temp = 320.3367
	-PotEng = -3936.8238 E_bond = 0.4740 E_angle = 0.3232
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6307
	-E_coul = 27091.0522 E_long = -31755.3039 Press = -49.3313
	-Volume = 10862.8193
	+ 2 0.956976 6.49576e-06
	+ 2 104.52 0.000630388
	+---------------- Step 645000 ----- CPU = 6186.9790 (sec) ----------------
	+TotEng = -3313.9684 KinEng = 641.7348 Temp = 297.3601
	+PotEng = -3955.7032 E_bond = 0.4298 E_angle = 2.8922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6185
	+E_coul = 27007.6948 E_long = -31736.3386 Press = 432.8490
	+Volume = 10841.1593
	SHAKE stats (type/ave/delta) on step 650000
	- 2 0.956981 5.13144e-06
	- 2 104.52 0.000372374
	----------------- Step 650000 ----- CPU = 4782.3515 (sec) ----------------
	-TotEng = -3294.2861 KinEng = 636.8828 Temp = 295.1119
	-PotEng = -3931.1689 E_bond = 0.0941 E_angle = 0.7744
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1904
	-E_coul = 27110.1905 E_long = -31755.4183 Press = -329.0923
	-Volume = 10933.2673
	+ 2 0.957029 4.8344e-06
	+ 2 104.52 0.000430669
	+---------------- Step 650000 ----- CPU = 6233.0802 (sec) ----------------
	+TotEng = -3208.0381 KinEng = 656.3444 Temp = 304.1298
	+PotEng = -3864.3825 E_bond = 0.1699 E_angle = 3.0744
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7112
	+E_coul = 27159.3435 E_long = -31738.6814 Press = -121.3845
	+Volume = 11204.4302
	SHAKE stats (type/ave/delta) on step 655000
	- 2 0.957072 5.4284e-06
	- 2 104.52 0.000416577
	----------------- Step 655000 ----- CPU = 4819.4299 (sec) ----------------
	-TotEng = -3239.7467 KinEng = 674.5992 Temp = 312.5885
	-PotEng = -3914.3459 E_bond = 0.1452 E_angle = 0.9646
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9679
	-E_coul = 27113.7985 E_long = -31753.2222 Press = -52.5420
	-Volume = 11087.8391
	+ 2 0.957023 7.01449e-06
	+ 2 104.52 0.000692141
	+---------------- Step 655000 ----- CPU = 6281.8413 (sec) ----------------
	+TotEng = -3286.9484 KinEng = 660.0441 Temp = 305.8441
	+PotEng = -3946.9925 E_bond = 0.4925 E_angle = 1.4769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.0937
	+E_coul = 27055.1500 E_long = -31737.2056 Press = -211.8370
	+Volume = 11049.7726
	SHAKE stats (type/ave/delta) on step 660000
	- 2 0.956985 7.02328e-06
	- 2 104.52 0.000442269
	----------------- Step 660000 ----- CPU = 4855.0825 (sec) ----------------
	-TotEng = -3297.6403 KinEng = 680.8908 Temp = 315.5038
	-PotEng = -3978.5310 E_bond = 0.1228 E_angle = 0.8196
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6423
	-E_coul = 27045.7253 E_long = -31751.8409 Press = -386.4976
	-Volume = 10832.6391
	+ 2 0.957018 7.42666e-06
	+ 2 104.52 0.0006365
	+---------------- Step 660000 ----- CPU = 6330.0046 (sec) ----------------
	+TotEng = -3272.8930 KinEng = 646.9505 Temp = 299.7769
	+PotEng = -3919.8435 E_bond = 0.2306 E_angle = 1.7247
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2327
	+E_coul = 27057.3037 E_long = -31734.3352 Press = 32.9459
	+Volume = 11184.5705
	SHAKE stats (type/ave/delta) on step 665000
	- 2 0.956981 6.96216e-06
	- 2 104.52 0.00042887
	----------------- Step 665000 ----- CPU = 4892.3148 (sec) ----------------
	-TotEng = -3238.9805 KinEng = 656.7872 Temp = 304.3350
	-PotEng = -3895.7678 E_bond = 0.5513 E_angle = 0.8944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2359
	-E_coul = 27166.8101 E_long = -31755.2594 Press = -699.3609
	-Volume = 11216.0590
	+ 2 0.957074 6.76684e-06
	+ 2 104.52 0.000684115
	+---------------- Step 665000 ----- CPU = 6378.1533 (sec) ----------------
	+TotEng = -3284.9055 KinEng = 683.0558 Temp = 316.5070
	+PotEng = -3967.9613 E_bond = 0.5619 E_angle = 0.7440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0797
	+E_coul = 27008.9252 E_long = -31734.2722 Press = 68.1396
	+Volume = 10930.8499
	SHAKE stats (type/ave/delta) on step 670000
	- 2 0.957005 8.34615e-06
	- 2 104.52 0.000846828
	----------------- Step 670000 ----- CPU = 4929.7016 (sec) ----------------
	-TotEng = -3259.6323 KinEng = 673.8181 Temp = 312.2265
	-PotEng = -3933.4504 E_bond = 0.0962 E_angle = 0.5876
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5857
	-E_coul = 27110.2225 E_long = -31754.9423 Press = -526.2653
	-Volume = 10996.5233
	+ 2 0.957016 1.64372e-05
	+ 2 104.52 0.00123774
	+---------------- Step 670000 ----- CPU = 6427.6088 (sec) ----------------
	+TotEng = -3264.3151 KinEng = 669.0073 Temp = 309.9974
	+PotEng = -3933.3225 E_bond = 2.1593 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9152
	+E_coul = 27048.2578 E_long = -31736.2103 Press = -28.3427
	+Volume = 11105.5920
	SHAKE stats (type/ave/delta) on step 675000
	- 2 0.957001 1.51846e-05
	- 2 104.52 0.00155654
	----------------- Step 675000 ----- CPU = 4967.3263 (sec) ----------------
	-TotEng = -3336.5152 KinEng = 636.3256 Temp = 294.8536
	-PotEng = -3972.8407 E_bond = 0.1556 E_angle = 0.6992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2616
	-E_coul = 27036.1677 E_long = -31755.1248 Press = -187.9481
	-Volume = 10890.5244
	+ 2 0.957017 6.58807e-06
	+ 2 104.52 0.000599524
	+---------------- Step 675000 ----- CPU = 6476.2651 (sec) ----------------
	+TotEng = -3346.3335 KinEng = 643.0427 Temp = 297.9662
	+PotEng = -3989.3762 E_bond = 0.4879 E_angle = 2.5155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1286
	+E_coul = 26988.0596 E_long = -31740.5679 Press = 122.9091
	+Volume = 10976.3610
	SHAKE stats (type/ave/delta) on step 680000
	- 2 0.957025 6.51205e-06
	- 2 104.52 0.000711936
	----------------- Step 680000 ----- CPU = 5004.0674 (sec) ----------------
	-TotEng = -3287.6179 KinEng = 665.2010 Temp = 308.2336
	-PotEng = -3952.8189 E_bond = 0.1788 E_angle = 0.3061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.3126
	-E_coul = 27060.0935 E_long = -31755.7099 Press = -102.3497
	-Volume = 11039.8356
	+ 2 0.95701 7.03337e-06
	+ 2 104.52 0.000466886
	+---------------- Step 680000 ----- CPU = 6524.4854 (sec) ----------------
	+TotEng = -3276.5446 KinEng = 658.1143 Temp = 304.9499
	+PotEng = -3934.6589 E_bond = 1.2394 E_angle = 1.6440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.1260
	+E_coul = 27119.2487 E_long = -31739.9170 Press = -1740.5122
	+Volume = 11271.9340
	SHAKE stats (type/ave/delta) on step 685000
	- 2 0.956948 1.10585e-05
	- 2 104.52 0.00140274
	----------------- Step 685000 ----- CPU = 5041.4040 (sec) ----------------
	-TotEng = -3267.1875 KinEng = 656.9175 Temp = 304.3953
	-PotEng = -3924.1050 E_bond = 0.2764 E_angle = 0.5675
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5622
	-E_coul = 27144.0566 E_long = -31758.5677 Press = -614.7762
	-Volume = 10842.5288
	+ 2 0.957025 1.17754e-05
	+ 2 104.52 0.00111883
	+---------------- Step 685000 ----- CPU = 6572.8343 (sec) ----------------
	+TotEng = -3276.4089 KinEng = 653.1273 Temp = 302.6391
	+PotEng = -3929.5362 E_bond = 0.2500 E_angle = 2.2196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.5816
	+E_coul = 26997.6477 E_long = -31733.2351 Press = 1268.3477
	+Volume = 10896.9503
	SHAKE stats (type/ave/delta) on step 690000
	- 2 0.957011 1.04622e-05
	- 2 104.52 0.000727603
	----------------- Step 690000 ----- CPU = 5078.3156 (sec) ----------------
	-TotEng = -3284.4394 KinEng = 640.6518 Temp = 296.8583
	-PotEng = -3925.0912 E_bond = 0.2969 E_angle = 0.8703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8891
	-E_coul = 27082.7594 E_long = -31752.9069 Press = 34.9058
	-Volume = 10973.8661
	+ 2 0.956987 1.0538e-05
	+ 2 104.52 0.000759119
	+---------------- Step 690000 ----- CPU = 6621.5912 (sec) ----------------
	+TotEng = -3283.7584 KinEng = 651.5480 Temp = 301.9073
	+PotEng = -3935.3064 E_bond = 1.0996 E_angle = 3.0684
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.5772
	+E_coul = 27076.7360 E_long = -31737.7876 Press = -452.5598
	+Volume = 10912.7155
	SHAKE stats (type/ave/delta) on step 695000
	- 2 0.956996 9.35521e-06
	- 2 104.52 0.000569711
	----------------- Step 695000 ----- CPU = 5115.0889 (sec) ----------------
	-TotEng = -3324.0408 KinEng = 638.9460 Temp = 296.0679
	-PotEng = -3962.9867 E_bond = 0.0354 E_angle = 0.4791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0658
	-E_coul = 27027.9533 E_long = -31758.5203 Press = 763.6672
	-Volume = 10729.9790
	+ 2 0.957013 4.97016e-06
	+ 2 104.52 0.000409833
	+---------------- Step 695000 ----- CPU = 6670.5460 (sec) ----------------
	+TotEng = -3354.2193 KinEng = 621.4752 Temp = 287.9725
	+PotEng = -3975.6946 E_bond = 0.4964 E_angle = 1.4535
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.8801
	+E_coul = 26989.7208 E_long = -31737.2454 Press = 319.2131
	+Volume = 10925.2025
	SHAKE stats (type/ave/delta) on step 700000
	- 2 0.957021 1.20439e-05
	- 2 104.52 0.00130244
	----------------- Step 700000 ----- CPU = 5151.9890 (sec) ----------------
	-TotEng = -3277.3948 KinEng = 652.7576 Temp = 302.4677
	-PotEng = -3930.1524 E_bond = 0.1366 E_angle = 0.5364
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0226
	-E_coul = 27098.8257 E_long = -31753.6736 Press = -332.1608
	-Volume = 11043.6246
	+ 2 0.957004 6.54071e-06
	+ 2 104.52 0.000696233
	+---------------- Step 700000 ----- CPU = 6720.7371 (sec) ----------------
	+TotEng = -3278.7998 KinEng = 667.0668 Temp = 309.0982
	+PotEng = -3945.8666 E_bond = 0.4429 E_angle = 1.5173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2897
	+E_coul = 27029.9037 E_long = -31737.0203 Press = 164.9725
	+Volume = 11033.5266
	SHAKE stats (type/ave/delta) on step 705000
	- 2 0.956943 6.34151e-06
	- 2 104.52 0.00047829
	----------------- Step 705000 ----- CPU = 5188.1735 (sec) ----------------
	-TotEng = -3317.2083 KinEng = 630.7167 Temp = 292.2547
	-PotEng = -3947.9250 E_bond = 0.3313 E_angle = 1.1632
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.8637
	-E_coul = 26996.3327 E_long = -31753.6159 Press = 1425.4237
	-Volume = 10884.5238
	+ 2 0.956981 7.78993e-06
	+ 2 104.52 0.000582881
	+---------------- Step 705000 ----- CPU = 6770.3235 (sec) ----------------
	+TotEng = -3234.0752 KinEng = 668.3040 Temp = 309.6715
	+PotEng = -3902.3792 E_bond = 0.1158 E_angle = 2.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 654.6531
	+E_coul = 27179.7770 E_long = -31739.7655 Press = -1190.2588
	+Volume = 10922.1230
	SHAKE stats (type/ave/delta) on step 710000
	- 2 0.956978 4.91973e-06
	- 2 104.52 0.000334198
	----------------- Step 710000 ----- CPU = 5224.7329 (sec) ----------------
	-TotEng = -3304.5613 KinEng = 655.9011 Temp = 303.9244
	-PotEng = -3960.4624 E_bond = 0.2546 E_angle = 0.8111
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8830
	-E_coul = 27049.2509 E_long = -31757.6620 Press = 179.1020
	-Volume = 10799.6884
	+ 2 0.957051 5.67787e-06
	+ 2 104.52 0.000380921
	+---------------- Step 710000 ----- CPU = 6819.3175 (sec) ----------------
	+TotEng = -3284.8609 KinEng = 637.2246 Temp = 295.2702
	+PotEng = -3922.0854 E_bond = 0.2248 E_angle = 1.5491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2154
	+E_coul = 27069.0520 E_long = -31732.1268 Press = -49.2904
	+Volume = 10954.1536
	SHAKE stats (type/ave/delta) on step 715000
	- 2 0.957058 8.29452e-06
	- 2 104.52 0.000873708
	----------------- Step 715000 ----- CPU = 5261.5825 (sec) ----------------
	-TotEng = -3238.5929 KinEng = 660.8638 Temp = 306.2239
	-PotEng = -3899.4566 E_bond = 0.2210 E_angle = 1.6445
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3322
	-E_coul = 27114.1219 E_long = -31748.7762 Press = -266.1785
	-Volume = 11207.8825
	+ 2 0.956991 8.7121e-06
	+ 2 104.52 0.000679366
	+---------------- Step 715000 ----- CPU = 6867.7963 (sec) ----------------
	+TotEng = -3278.7391 KinEng = 619.8527 Temp = 287.2206
	+PotEng = -3898.5918 E_bond = 0.3434 E_angle = 2.7711
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2937
	+E_coul = 27068.0208 E_long = -31734.0207 Press = 554.1986
	+Volume = 11068.1725
	SHAKE stats (type/ave/delta) on step 720000
	- 2 0.957023 4.32348e-06
	- 2 104.52 0.000409075
	----------------- Step 720000 ----- CPU = 5299.1886 (sec) ----------------
	-TotEng = -3281.6475 KinEng = 634.2020 Temp = 293.8697
	-PotEng = -3915.8496 E_bond = 0.7080 E_angle = 1.2146
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.6699
	-E_coul = 27056.7118 E_long = -31756.1539 Press = 1252.1178
	-Volume = 10935.3536
	+ 2 0.956995 6.22077e-06
	+ 2 104.52 0.000747947
	+---------------- Step 720000 ----- CPU = 6916.2763 (sec) ----------------
	+TotEng = -3318.2098 KinEng = 659.0284 Temp = 305.3735
	+PotEng = -3977.2383 E_bond = 0.3714 E_angle = 0.4646
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0190
	+E_coul = 27000.8016 E_long = -31736.8949 Press = 616.1958
	+Volume = 10698.1853
	SHAKE stats (type/ave/delta) on step 725000
	- 2 0.95696 4.67476e-06
	- 2 104.52 0.000427121
	----------------- Step 725000 ----- CPU = 5336.4073 (sec) ----------------
	-TotEng = -3234.5728 KinEng = 653.6217 Temp = 302.8682
	-PotEng = -3888.1946 E_bond = 0.4568 E_angle = 1.4452
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.6342
	-E_coul = 27133.2552 E_long = -31753.9861 Press = 55.9832
	-Volume = 11040.3151
	+ 2 0.957058 4.38174e-06
	+ 2 104.52 0.000386026
	+---------------- Step 725000 ----- CPU = 6964.0737 (sec) ----------------
	+TotEng = -3302.4961 KinEng = 665.1975 Temp = 308.2320
	+PotEng = -3967.6936 E_bond = 0.6776 E_angle = 1.3515
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6150
	+E_coul = 27012.7622 E_long = -31737.0999 Press = 307.2345
	+Volume = 10753.1960
	SHAKE stats (type/ave/delta) on step 730000
	- 2 0.957001 1.25431e-05
	- 2 104.52 0.000910586
	----------------- Step 730000 ----- CPU = 5372.7512 (sec) ----------------
	-TotEng = -3226.8477 KinEng = 683.0330 Temp = 316.4964
	-PotEng = -3909.8807 E_bond = 0.4783 E_angle = 1.2352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3790
	-E_coul = 27141.3233 E_long = -31756.2966 Press = -373.7619
	-Volume = 10991.8665
	+ 2 0.956956 1.12332e-05
	+ 2 104.52 0.000924574
	+---------------- Step 730000 ----- CPU = 7013.1776 (sec) ----------------
	+TotEng = -3255.7802 KinEng = 638.4122 Temp = 295.8205
	+PotEng = -3894.1924 E_bond = 0.2766 E_angle = 2.2920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3517
	+E_coul = 27115.7489 E_long = -31731.8615 Press = -432.5106
	+Volume = 11184.7166
	SHAKE stats (type/ave/delta) on step 735000
	- 2 0.95708 5.87699e-06
	- 2 104.52 0.000572859
	----------------- Step 735000 ----- CPU = 5409.8682 (sec) ----------------
	-TotEng = -3327.2967 KinEng = 653.4181 Temp = 302.7738
	-PotEng = -3980.7148 E_bond = 0.1156 E_angle = 1.8050
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.2864
	-E_coul = 26991.6882 E_long = -31755.6101 Press = 286.8673
	-Volume = 11102.6687
	+ 2 0.956929 4.63001e-06
	+ 2 104.52 0.000393615
	+---------------- Step 735000 ----- CPU = 7060.6269 (sec) ----------------
	+TotEng = -3298.8252 KinEng = 643.4151 Temp = 298.1387
	+PotEng = -3942.2403 E_bond = 0.0699 E_angle = 2.0700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.4597
	+E_coul = 27001.9739 E_long = -31737.8138 Press = 1297.7263
	+Volume = 10843.1396
	SHAKE stats (type/ave/delta) on step 740000
	- 2 0.956986 8.18609e-06
	- 2 104.52 0.000648146
	----------------- Step 740000 ----- CPU = 5446.1827 (sec) ----------------
	-TotEng = -3292.2659 KinEng = 612.9611 Temp = 284.0273
	-PotEng = -3905.2270 E_bond = 0.8562 E_angle = 1.5777
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.4974
	-E_coul = 27125.2648 E_long = -31753.4232 Press = 236.4957
	-Volume = 10705.7572
	+ 2 0.957061 8.20049e-06
	+ 2 104.52 0.000806496
	+---------------- Step 740000 ----- CPU = 7108.2585 (sec) ----------------
	+TotEng = -3282.5632 KinEng = 664.8686 Temp = 308.0796
	+PotEng = -3947.4317 E_bond = 0.2096 E_angle = 2.2530
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6050
	+E_coul = 27016.5747 E_long = -31738.0740 Press = 607.2162
	+Volume = 10850.9363
	SHAKE stats (type/ave/delta) on step 745000
	- 2 0.956997 1.40266e-05
	- 2 104.52 0.000874028
	----------------- Step 745000 ----- CPU = 5483.1792 (sec) ----------------
	-TotEng = -3251.7049 KinEng = 654.2502 Temp = 303.1594
	-PotEng = -3905.9551 E_bond = 0.2020 E_angle = 1.9429
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.0293
	-E_coul = 27150.0022 E_long = -31752.1314 Press = -861.4445
	-Volume = 11038.9647
	+ 2 0.956962 6.1008e-06
	+ 2 104.52 0.000494443
	+---------------- Step 745000 ----- CPU = 7155.6419 (sec) ----------------
	+TotEng = -3345.2979 KinEng = 631.8409 Temp = 292.7756
	+PotEng = -3977.1388 E_bond = 0.1403 E_angle = 2.0648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3539
	+E_coul = 26953.6182 E_long = -31737.3159 Press = 776.3186
	+Volume = 10848.0790
	SHAKE stats (type/ave/delta) on step 750000
	- 2 0.957001 6.64246e-06
	- 2 104.52 0.00050025
	----------------- Step 750000 ----- CPU = 5520.1797 (sec) ----------------
	-TotEng = -3280.9607 KinEng = 660.2096 Temp = 305.9208
	-PotEng = -3941.1704 E_bond = 1.1440 E_angle = 0.8896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0872
	-E_coul = 27072.1564 E_long = -31756.4476 Press = 236.9984
	-Volume = 10968.5762
	+ 2 0.956965 5.29407e-06
	+ 2 104.52 0.000508209
	+---------------- Step 750000 ----- CPU = 7202.7702 (sec) ----------------
	+TotEng = -3246.1527 KinEng = 669.3388 Temp = 310.1510
	+PotEng = -3915.4916 E_bond = 0.7163 E_angle = 1.3550
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2558
	+E_coul = 27049.6663 E_long = -31736.4851 Press = 607.0295
	+Volume = 11037.1321
	SHAKE stats (type/ave/delta) on step 755000
	- 2 0.956977 1.47569e-05
	- 2 104.52 0.00111882
	----------------- Step 755000 ----- CPU = 5554.7832 (sec) ----------------
	-TotEng = -3287.1425 KinEng = 626.0881 Temp = 290.1099
	-PotEng = -3913.2307 E_bond = 0.6214 E_angle = 1.0591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4589
	-E_coul = 27107.3292 E_long = -31756.6993 Press = 211.1403
	-Volume = 10889.7477
	+ 2 0.957003 6.45238e-06
	+ 2 104.52 0.000564112
	+---------------- Step 755000 ----- CPU = 7247.4407 (sec) ----------------
	+TotEng = -3298.5564 KinEng = 661.6989 Temp = 306.6109
	+PotEng = -3960.2553 E_bond = 0.1121 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8604
	+E_coul = 27037.4775 E_long = -31739.6888 Press = -568.6065
	+Volume = 11338.3474
	SHAKE stats (type/ave/delta) on step 760000
	- 2 0.956951 1.34875e-05
	- 2 104.52 0.00103912
	----------------- Step 760000 ----- CPU = 5589.5634 (sec) ----------------
	-TotEng = -3305.3392 KinEng = 645.5338 Temp = 299.1205
	-PotEng = -3950.8730 E_bond = 0.3754 E_angle = 1.4176
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0296
	-E_coul = 27054.7161 E_long = -31756.4116 Press = 135.1731
	-Volume = 10875.4852
	+ 2 0.957021 7.46608e-06
	+ 2 104.52 0.0005403
	+---------------- Step 760000 ----- CPU = 7291.5192 (sec) ----------------
	+TotEng = -3389.3193 KinEng = 627.3220 Temp = 290.6817
	+PotEng = -4016.6414 E_bond = 0.6521 E_angle = 0.8405
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.3278
	+E_coul = 26938.7699 E_long = -31737.2316 Press = -42.2470
	+Volume = 10914.4897
	SHAKE stats (type/ave/delta) on step 765000
	- 2 0.956991 5.67065e-06
	- 2 104.52 0.000419184
	----------------- Step 765000 ----- CPU = 5624.9929 (sec) ----------------
	-TotEng = -3295.9626 KinEng = 651.7718 Temp = 302.0109
	-PotEng = -3947.7343 E_bond = 0.2151 E_angle = 2.6351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9540
	-E_coul = 27104.8206 E_long = -31756.3592 Press = -649.8187
	-Volume = 10973.3861
	+ 2 0.957009 1.22038e-05
	+ 2 104.52 0.000807044
	+---------------- Step 765000 ----- CPU = 7335.9343 (sec) ----------------
	+TotEng = -3299.8923 KinEng = 665.0735 Temp = 308.1746
	+PotEng = -3964.9658 E_bond = 0.1512 E_angle = 1.0361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1521
	+E_coul = 27039.4969 E_long = -31733.8021 Press = -792.9973
	+Volume = 11180.3737
	SHAKE stats (type/ave/delta) on step 770000
	- 2 0.957015 4.39402e-06
	- 2 104.52 0.000387527
	----------------- Step 770000 ----- CPU = 5659.8243 (sec) ----------------
	-TotEng = -3264.1520 KinEng = 662.9954 Temp = 307.2116
	-PotEng = -3927.1474 E_bond = 0.3173 E_angle = 3.4498
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8258
	-E_coul = 27114.5420 E_long = -31756.2822 Press = -1028.4699
	-Volume = 11234.0891
	+ 2 0.957012 1.29767e-05
	+ 2 104.52 0.00128241
	+---------------- Step 770000 ----- CPU = 7380.7982 (sec) ----------------
	+TotEng = -3222.0114 KinEng = 679.8626 Temp = 315.0274
	+PotEng = -3901.8741 E_bond = 0.2421 E_angle = 2.0487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3995
	+E_coul = 27085.5848 E_long = -31739.1491 Press = 575.8400
	+Volume = 10958.6563
	SHAKE stats (type/ave/delta) on step 775000
	- 2 0.956931 1.44135e-05
	- 2 104.52 0.00200638
	----------------- Step 775000 ----- CPU = 5694.8938 (sec) ----------------
	-TotEng = -3309.2356 KinEng = 653.0250 Temp = 302.5917
	-PotEng = -3962.2606 E_bond = 0.5544 E_angle = 1.1164
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.9767
	-E_coul = 27110.6064 E_long = -31756.5145 Press = -1081.5773
	-Volume = 10886.2274
	+ 2 0.956992 7.31938e-06
	+ 2 104.52 0.000680309
	+---------------- Step 775000 ----- CPU = 7427.0388 (sec) ----------------
	+TotEng = -3231.3661 KinEng = 662.2680 Temp = 306.8746
	+PotEng = -3893.6341 E_bond = 0.1925 E_angle = 0.8098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.2409
	+E_coul = 27174.8379 E_long = -31739.7151 Press = -685.7856
	+Volume = 10853.4303
	SHAKE stats (type/ave/delta) on step 780000
	- 2 0.957019 5.48851e-06
	- 2 104.52 0.000429703
	----------------- Step 780000 ----- CPU = 5732.0054 (sec) ----------------
	-TotEng = -3307.4870 KinEng = 646.9672 Temp = 299.7847
	-PotEng = -3954.4542 E_bond = 0.1583 E_angle = 4.2893
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5679
	-E_coul = 27056.4922 E_long = -31754.9619 Press = -131.7399
	-Volume = 10958.0226
	+ 2 0.957035 7.48295e-06
	+ 2 104.52 0.000522718
	+---------------- Step 780000 ----- CPU = 7475.2456 (sec) ----------------
	+TotEng = -3270.6427 KinEng = 672.9702 Temp = 311.8336
	+PotEng = -3943.6129 E_bond = 0.2002 E_angle = 1.0429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1150
	+E_coul = 27024.4688 E_long = -31738.4399 Press = 973.3971
	+Volume = 10756.6906
	SHAKE stats (type/ave/delta) on step 785000
	- 2 0.957001 9.76551e-06
	- 2 104.52 0.000679898
	----------------- Step 785000 ----- CPU = 5769.6866 (sec) ----------------
	-TotEng = -3268.5525 KinEng = 660.9873 Temp = 306.2811
	-PotEng = -3929.5398 E_bond = 1.2956 E_angle = 1.9074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4848
	-E_coul = 27100.3230 E_long = -31755.5505 Press = 14.5446
	-Volume = 10743.7887
	+ 2 0.957022 9.01205e-06
	+ 2 104.52 0.00113895
	+---------------- Step 785000 ----- CPU = 7522.2652 (sec) ----------------
	+TotEng = -3293.7534 KinEng = 657.6893 Temp = 304.7529
	+PotEng = -3951.4428 E_bond = 0.0899 E_angle = 0.5925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0464
	+E_coul = 27025.6881 E_long = -31739.8598 Press = 319.2660
	+Volume = 10880.3234
	SHAKE stats (type/ave/delta) on step 790000
	- 2 0.95698 7.22633e-06
	- 2 104.52 0.000449478
	----------------- Step 790000 ----- CPU = 5807.0861 (sec) ----------------
	-TotEng = -3254.9493 KinEng = 651.7623 Temp = 302.0065
	-PotEng = -3906.7116 E_bond = 1.1888 E_angle = 3.0147
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2458
	-E_coul = 27121.8769 E_long = -31752.0378 Press = -412.5059
	-Volume = 11314.0818
	+ 2 0.957017 5.4536e-06
	+ 2 104.52 0.000549055
	+---------------- Step 790000 ----- CPU = 7570.6107 (sec) ----------------
	+TotEng = -3316.8440 KinEng = 653.3073 Temp = 302.7225
	+PotEng = -3970.1513 E_bond = 0.4233 E_angle = 0.5807
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8673
	+E_coul = 26961.6221 E_long = -31739.6446 Press = 1103.9927
	+Volume = 11065.1458
	SHAKE stats (type/ave/delta) on step 795000
	- 2 0.956994 1.15219e-05
	- 2 104.52 0.000923337
	----------------- Step 795000 ----- CPU = 5844.4173 (sec) ----------------
	-TotEng = -3259.6536 KinEng = 650.5523 Temp = 301.4459
	-PotEng = -3910.2059 E_bond = 0.1966 E_angle = 4.9540
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 618.6893
	-E_coul = 27219.8926 E_long = -31753.9384 Press = -2299.0972
	-Volume = 10975.8685
	+ 2 0.95699 6.12731e-06
	+ 2 104.52 0.000446813
	+---------------- Step 795000 ----- CPU = 7618.2911 (sec) ----------------
	+TotEng = -3335.8827 KinEng = 630.9388 Temp = 292.3576
	+PotEng = -3966.8215 E_bond = 0.2410 E_angle = 0.5411
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.7225
	+E_coul = 26978.9319 E_long = -31736.2579 Press = 634.6951
	+Volume = 11062.8731
	SHAKE stats (type/ave/delta) on step 800000
	- 2 0.956966 8.53992e-06
	- 2 104.52 0.000745407
	----------------- Step 800000 ----- CPU = 5881.5670 (sec) ----------------
	-TotEng = -3249.7876 KinEng = 663.7793 Temp = 307.5749
	-PotEng = -3913.5669 E_bond = 0.2970 E_angle = 0.9497
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.3369
	-E_coul = 27150.1903 E_long = -31755.3408 Press = -563.5687
	-Volume = 10998.9815
	+ 2 0.956948 5.71733e-06
	+ 2 104.52 0.000421614
	+---------------- Step 800000 ----- CPU = 7666.8597 (sec) ----------------
	+TotEng = -3288.0924 KinEng = 655.9612 Temp = 303.9522
	+PotEng = -3944.0536 E_bond = 0.2339 E_angle = 0.8380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.6094
	+E_coul = 27003.2957 E_long = -31737.0306 Press = 1046.2191
	+Volume = 10837.7725
	SHAKE stats (type/ave/delta) on step 805000
	- 2 0.956942 5.06772e-06
	- 2 104.52 0.000444353
	----------------- Step 805000 ----- CPU = 5917.5499 (sec) ----------------
	-TotEng = -3326.7756 KinEng = 671.2125 Temp = 311.0192
	-PotEng = -3997.9881 E_bond = 0.0486 E_angle = 2.8727
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.6185
	-E_coul = 26977.9146 E_long = -31755.4426 Press = 570.8473
	-Volume = 10877.9019
	+ 2 0.957002 8.39664e-06
	+ 2 104.52 0.000920722
	+---------------- Step 805000 ----- CPU = 7715.7931 (sec) ----------------
	+TotEng = -3289.4018 KinEng = 683.6638 Temp = 316.7887
	+PotEng = -3973.0656 E_bond = 0.1014 E_angle = 1.0547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5034
	+E_coul = 27029.0379 E_long = -31734.7630 Press = -105.6887
	+Volume = 10902.5571
	SHAKE stats (type/ave/delta) on step 810000
	- 2 0.956982 1.30275e-05
	- 2 104.52 0.000651492
	----------------- Step 810000 ----- CPU = 5953.9807 (sec) ----------------
	-TotEng = -3248.2224 KinEng = 658.7757 Temp = 305.2564
	-PotEng = -3906.9982 E_bond = 0.1537 E_angle = 1.9459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.4053
	-E_coul = 27164.4108 E_long = -31753.9139 Press = -840.7284
	-Volume = 11035.2258
	+ 2 0.956953 4.74593e-06
	+ 2 104.52 0.000434192
	+---------------- Step 810000 ----- CPU = 7764.1302 (sec) ----------------
	+TotEng = -3298.0238 KinEng = 673.5094 Temp = 312.0835
	+PotEng = -3971.5331 E_bond = 0.2881 E_angle = 1.3703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.3261
	+E_coul = 27094.9642 E_long = -31739.4819 Press = -1307.9122
	+Volume = 10987.2298
	SHAKE stats (type/ave/delta) on step 815000
	- 2 0.957011 4.73521e-06
	- 2 104.52 0.000432721
	----------------- Step 815000 ----- CPU = 5990.2579 (sec) ----------------
	-TotEng = -3282.0470 KinEng = 663.3676 Temp = 307.3841
	-PotEng = -3945.4146 E_bond = 0.3857 E_angle = 1.6599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.3517
	-E_coul = 27062.2911 E_long = -31758.1030 Press = 225.7839
	-Volume = 11001.4427
	+ 2 0.95701 5.37456e-06
	+ 2 104.52 0.000522758
	+---------------- Step 815000 ----- CPU = 7812.3776 (sec) ----------------
	+TotEng = -3289.2990 KinEng = 620.4361 Temp = 287.4910
	+PotEng = -3909.7351 E_bond = 0.5028 E_angle = 1.1936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1027
	+E_coul = 27124.3595 E_long = -31737.8937 Press = -688.9604
	+Volume = 11038.2239
	SHAKE stats (type/ave/delta) on step 820000
	- 2 0.956977 6.4622e-06
	- 2 104.52 0.000447572
	----------------- Step 820000 ----- CPU = 6026.8126 (sec) ----------------
	-TotEng = -3292.0498 KinEng = 639.7692 Temp = 296.4493
	-PotEng = -3931.8191 E_bond = 0.0950 E_angle = 2.8829
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2172
	-E_coul = 27097.8372 E_long = -31752.8514 Press = -755.2141
	-Volume = 10991.5654
	+ 2 0.957022 6.76624e-06
	+ 2 104.52 0.00057461
	+---------------- Step 820000 ----- CPU = 7860.4837 (sec) ----------------
	+TotEng = -3287.6336 KinEng = 639.0861 Temp = 296.1328
	+PotEng = -3926.7197 E_bond = 1.3591 E_angle = 0.7965
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6624
	+E_coul = 27036.1495 E_long = -31737.6872 Press = 269.0462
	+Volume = 11052.4172
	SHAKE stats (type/ave/delta) on step 825000
	- 2 0.95702 6.66672e-06
	- 2 104.52 0.000652921
	----------------- Step 825000 ----- CPU = 6063.1489 (sec) ----------------
	-TotEng = -3334.1669 KinEng = 640.7233 Temp = 296.8914
	-PotEng = -3974.8902 E_bond = 0.6776 E_angle = 0.9734
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9230
	-E_coul = 27056.6944 E_long = -31757.1585 Press = -394.9460
	-Volume = 10721.3684
	+ 2 0.957011 6.90808e-06
	+ 2 104.52 0.000496759
	+---------------- Step 825000 ----- CPU = 7908.5296 (sec) ----------------
	+TotEng = -3258.9597 KinEng = 649.6553 Temp = 301.0302
	+PotEng = -3908.6150 E_bond = 0.6629 E_angle = 0.6272
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0352
	+E_coul = 27089.5015 E_long = -31737.4417 Press = 169.6306
	+Volume = 10872.1833
	SHAKE stats (type/ave/delta) on step 830000
	- 2 0.957063 8.84056e-06
	- 2 104.52 0.000667367
	----------------- Step 830000 ----- CPU = 6099.4138 (sec) ----------------
	-TotEng = -3263.9888 KinEng = 633.5283 Temp = 293.5575
	-PotEng = -3897.5171 E_bond = 1.0395 E_angle = 1.4333
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7679
	-E_coul = 27132.3438 E_long = -31755.1017 Press = -599.9689
	-Volume = 11177.4439
	+ 2 0.957028 4.87126e-06
	+ 2 104.52 0.000441742
	+---------------- Step 830000 ----- CPU = 7956.7150 (sec) ----------------
	+TotEng = -3290.8151 KinEng = 621.5900 Temp = 288.0256
	+PotEng = -3912.4051 E_bond = 0.3467 E_angle = 0.8072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3415
	+E_coul = 27078.7293 E_long = -31736.6298 Press = 459.6902
	+Volume = 10967.5523
	SHAKE stats (type/ave/delta) on step 835000
	- 2 0.957015 1.29548e-05
	- 2 104.52 0.00101977
	----------------- Step 835000 ----- CPU = 6136.1579 (sec) ----------------
	-TotEng = -3248.1374 KinEng = 674.8681 Temp = 312.7131
	-PotEng = -3923.0055 E_bond = 0.7251 E_angle = 1.6139
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7436
	-E_coul = 27038.0070 E_long = -31754.0951 Press = 1276.0059
	-Volume = 10852.4168
	+ 2 0.956977 1.26311e-05
	+ 2 104.52 0.000883175
	+---------------- Step 835000 ----- CPU = 8005.7722 (sec) ----------------
	+TotEng = -3332.7526 KinEng = 652.2819 Temp = 302.2473
	+PotEng = -3985.0344 E_bond = 0.1658 E_angle = 0.5421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.0087
	+E_coul = 27054.4982 E_long = -31739.2492 Press = -1285.0776
	+Volume = 11018.8637
	SHAKE stats (type/ave/delta) on step 840000
	- 2 0.957025 4.75787e-06
	- 2 104.52 0.000423729
	----------------- Step 840000 ----- CPU = 6173.3339 (sec) ----------------
	-TotEng = -3292.1738 KinEng = 623.7659 Temp = 289.0339
	-PotEng = -3915.9397 E_bond = 0.1029 E_angle = 1.3947
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7915
	-E_coul = 27074.8816 E_long = -31755.1104 Press = 727.6412
	-Volume = 10943.4737
	+ 2 0.956994 5.22784e-06
	+ 2 104.52 0.000370858
	+---------------- Step 840000 ----- CPU = 8053.8988 (sec) ----------------
	+TotEng = -3278.6601 KinEng = 647.4805 Temp = 300.0225
	+PotEng = -3926.1405 E_bond = 0.2156 E_angle = 0.8002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.2883
	+E_coul = 27079.6451 E_long = -31734.0896 Press = -360.3805
	+Volume = 10978.8331
	SHAKE stats (type/ave/delta) on step 845000
	- 2 0.957031 8.67533e-06
	- 2 104.52 0.00102029
	----------------- Step 845000 ----- CPU = 6209.7460 (sec) ----------------
	-TotEng = -3296.1278 KinEng = 625.4766 Temp = 289.8266
	-PotEng = -3921.6044 E_bond = 0.1847 E_angle = 1.4292
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8755
	-E_coul = 27098.3866 E_long = -31752.4804 Press = 163.3038
	-Volume = 10860.7450
	+ 2 0.956997 6.30681e-06
	+ 2 104.52 0.000545786
	+---------------- Step 845000 ----- CPU = 8100.8338 (sec) ----------------
	+TotEng = -3242.3804 KinEng = 708.8975 Temp = 328.4812
	+PotEng = -3951.2779 E_bond = 0.2110 E_angle = 0.7096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.3072
	+E_coul = 27052.9153 E_long = -31738.4209 Press = -142.7411
	+Volume = 11081.6934
	SHAKE stats (type/ave/delta) on step 850000
	- 2 0.957057 9.21228e-06
	- 2 104.52 0.000492608
	----------------- Step 850000 ----- CPU = 6246.3540 (sec) ----------------
	-TotEng = -3311.0570 KinEng = 648.3267 Temp = 300.4146
	-PotEng = -3959.3838 E_bond = 0.0979 E_angle = 0.7108
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.0478
	-E_coul = 27018.3802 E_long = -31753.6204 Press = 246.1887
	-Volume = 11097.4787
	+ 2 0.95697 4.35509e-06
	+ 2 104.52 0.000538615
	+---------------- Step 850000 ----- CPU = 8148.0251 (sec) ----------------
	+TotEng = -3250.9384 KinEng = 620.8572 Temp = 287.6861
	+PotEng = -3871.7955 E_bond = 0.3059 E_angle = 2.3119
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9315
	+E_coul = 27178.5000 E_long = -31735.8447 Press = -423.6776
	+Volume = 10810.5041
	SHAKE stats (type/ave/delta) on step 855000
	- 2 0.956976 1.02759e-05
	- 2 104.52 0.000792656
	----------------- Step 855000 ----- CPU = 6284.0582 (sec) ----------------
	-TotEng = -3276.1109 KinEng = 636.6487 Temp = 295.0034
	-PotEng = -3912.7596 E_bond = 0.4980 E_angle = 1.9658
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.4542
	-E_coul = 27137.2384 E_long = -31753.9160 Press = -468.2709
	-Volume = 10890.9578
	+ 2 0.956988 6.30951e-06
	+ 2 104.52 0.000661022
	+---------------- Step 855000 ----- CPU = 8196.1650 (sec) ----------------
	+TotEng = -3281.4086 KinEng = 664.1028 Temp = 307.7248
	+PotEng = -3945.5114 E_bond = 0.2750 E_angle = 1.3779
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.5011
	+E_coul = 27112.2831 E_long = -31736.9485 Press = -1009.5251
	+Volume = 10874.5272
	SHAKE stats (type/ave/delta) on step 860000
	- 2 0.957004 4.61511e-06
	- 2 104.52 0.000378163
	----------------- Step 860000 ----- CPU = 6320.4878 (sec) ----------------
	-TotEng = -3388.6098 KinEng = 638.5774 Temp = 295.8971
	-PotEng = -4027.1872 E_bond = 0.1490 E_angle = 2.1808
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6309
	-E_coul = 27015.5960 E_long = -31754.7440 Press = -1512.0157
	-Volume = 10961.1007
	+ 2 0.957029 2.05088e-05
	+ 2 104.52 0.00112731
	+---------------- Step 860000 ----- CPU = 8243.7795 (sec) ----------------
	+TotEng = -3279.7819 KinEng = 659.4686 Temp = 305.5774
	+PotEng = -3939.2505 E_bond = 0.1591 E_angle = 1.2732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6092
	+E_coul = 27082.1299 E_long = -31737.4219 Press = -470.2161
	+Volume = 10946.2074
	SHAKE stats (type/ave/delta) on step 865000
	- 2 0.956987 5.20262e-06
	- 2 104.52 0.000514764
	----------------- Step 865000 ----- CPU = 6357.6494 (sec) ----------------
	-TotEng = -3287.7057 KinEng = 672.1607 Temp = 311.4586
	-PotEng = -3959.8664 E_bond = 1.0146 E_angle = 2.8736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0864
	-E_coul = 27047.0425 E_long = -31753.8834 Press = 218.3191
	-Volume = 10919.8422
	+ 2 0.956998 1.01752e-05
	+ 2 104.52 0.0008607
	+---------------- Step 865000 ----- CPU = 8292.6407 (sec) ----------------
	+TotEng = -3279.8083 KinEng = 615.0923 Temp = 285.0148
	+PotEng = -3894.9007 E_bond = 0.1769 E_angle = 0.6190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7236
	+E_coul = 27135.8778 E_long = -31738.2980 Press = -75.9088
	+Volume = 10975.8212
	SHAKE stats (type/ave/delta) on step 870000
	- 2 0.957008 5.2339e-06
	- 2 104.52 0.000469507
	----------------- Step 870000 ----- CPU = 6395.0616 (sec) ----------------
	-TotEng = -3347.2766 KinEng = 624.3293 Temp = 289.2949
	-PotEng = -3971.6058 E_bond = 0.2998 E_angle = 1.5779
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3636
	-E_coul = 27020.0095 E_long = -31755.8566 Press = -60.2873
	-Volume = 11033.5336
	+ 2 0.956998 5.32187e-06
	+ 2 104.52 0.000408217
	+---------------- Step 870000 ----- CPU = 8340.2672 (sec) ----------------
	+TotEng = -3225.8720 KinEng = 649.6523 Temp = 301.0289
	+PotEng = -3875.5244 E_bond = 0.0977 E_angle = 1.6390
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.0172
	+E_coul = 27115.7434 E_long = -31732.0217 Press = 322.4748
	+Volume = 11117.3362
	SHAKE stats (type/ave/delta) on step 875000
	- 2 0.956997 6.85348e-06
	- 2 104.52 0.000608245
	----------------- Step 875000 ----- CPU = 6432.3669 (sec) ----------------
	-TotEng = -3244.5000 KinEng = 656.6647 Temp = 304.2782
	-PotEng = -3901.1647 E_bond = 0.2522 E_angle = 1.9845
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6423
	-E_coul = 27094.4737 E_long = -31756.5174 Press = 951.7591
	-Volume = 10896.1423
	+ 2 0.957013 6.18423e-06
	+ 2 104.52 0.000604736
	+---------------- Step 875000 ----- CPU = 8389.2952 (sec) ----------------
	+TotEng = -3364.1534 KinEng = 624.7111 Temp = 289.4719
	+PotEng = -3988.8646 E_bond = 0.4681 E_angle = 2.7576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9771
	+E_coul = 27046.9913 E_long = -31737.0587 Press = -1141.1950
	+Volume = 10897.3756
	SHAKE stats (type/ave/delta) on step 880000
	- 2 0.957027 4.45389e-06
	- 2 104.52 0.000367104
	----------------- Step 880000 ----- CPU = 6466.2638 (sec) ----------------
	-TotEng = -3305.0124 KinEng = 665.4360 Temp = 308.3425
	-PotEng = -3970.4483 E_bond = 0.3051 E_angle = 2.7679
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0371
	-E_coul = 27002.7662 E_long = -31756.3246 Press = 296.2050
	-Volume = 11118.4335
	+ 2 0.956991 6.46663e-06
	+ 2 104.52 0.000537245
	+---------------- Step 880000 ----- CPU = 8433.6033 (sec) ----------------
	+TotEng = -3301.9155 KinEng = 636.6695 Temp = 295.0130
	+PotEng = -3938.5850 E_bond = 0.5516 E_angle = 2.4561
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9515
	+E_coul = 27022.9606 E_long = -31737.5048 Press = 636.4447
	+Volume = 11010.0508
	SHAKE stats (type/ave/delta) on step 885000
	- 2 0.956956 5.71029e-06
	- 2 104.52 0.000385382
	----------------- Step 885000 ----- CPU = 6501.2341 (sec) ----------------
	-TotEng = -3333.9051 KinEng = 639.3918 Temp = 296.2745
	-PotEng = -3973.2970 E_bond = 0.2438 E_angle = 2.1638
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5204
	-E_coul = 26987.6053 E_long = -31754.8303 Press = 841.9818
	-Volume = 11015.7721
	+ 2 0.957048 5.0664e-06
	+ 2 104.52 0.000428807
	+---------------- Step 885000 ----- CPU = 8479.3511 (sec) ----------------
	+TotEng = -3251.8333 KinEng = 678.9430 Temp = 314.6012
	+PotEng = -3930.7763 E_bond = 0.7314 E_angle = 1.0092
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9125
	+E_coul = 27083.0720 E_long = -31739.5013 Press = -210.9877
	+Volume = 11092.4612
	SHAKE stats (type/ave/delta) on step 890000
	- 2 0.956957 5.13711e-06
	- 2 104.52 0.000426327
	----------------- Step 890000 ----- CPU = 6535.6719 (sec) ----------------
	-TotEng = -3211.8217 KinEng = 654.8586 Temp = 303.4413
	-PotEng = -3866.6804 E_bond = 0.3007 E_angle = 1.2357
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.1867
	-E_coul = 27136.2575 E_long = -31755.6610 Press = 997.9683
	-Volume = 10819.2569
	+ 2 0.956967 1.22363e-05
	+ 2 104.52 0.000838771
	+---------------- Step 890000 ----- CPU = 8524.4487 (sec) ----------------
	+TotEng = -3290.1131 KinEng = 627.2330 Temp = 290.6404
	+PotEng = -3917.3461 E_bond = 0.0559 E_angle = 2.6369
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0026
	+E_coul = 27140.4880 E_long = -31740.5295 Press = -1111.5112
	+Volume = 11196.1123
	SHAKE stats (type/ave/delta) on step 895000
	- 2 0.957054 1.19909e-05
	- 2 104.52 0.00109314
	----------------- Step 895000 ----- CPU = 6570.5822 (sec) ----------------
	-TotEng = -3283.7232 KinEng = 659.9020 Temp = 305.7782
	-PotEng = -3943.6253 E_bond = 0.6951 E_angle = 0.9357
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.2330
	-E_coul = 27015.9321 E_long = -31756.4211 Press = 1071.6571
	-Volume = 10952.7218
	+ 2 0.956926 4.38118e-06
	+ 2 104.52 0.000410918
	+---------------- Step 895000 ----- CPU = 8569.8437 (sec) ----------------
	+TotEng = -3295.6085 KinEng = 642.8138 Temp = 297.8601
	+PotEng = -3938.4222 E_bond = 0.0972 E_angle = 2.8671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 681.5394
	+E_coul = 27116.9160 E_long = -31739.8420 Press = -1185.8053
	+Volume = 11066.2420
	SHAKE stats (type/ave/delta) on step 900000
	- 2 0.957023 5.11253e-06
	- 2 104.52 0.000584781
	----------------- Step 900000 ----- CPU = 6604.9601 (sec) ----------------
	-TotEng = -3245.4238 KinEng = 669.1693 Temp = 310.0724
	-PotEng = -3914.5931 E_bond = 0.2374 E_angle = 0.9758
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1184
	-E_coul = 27088.4894 E_long = -31756.4140 Press = 671.2957
	-Volume = 10941.6606
	+ 2 0.956949 1.02306e-05
	+ 2 104.52 0.000949209
	+---------------- Step 900000 ----- CPU = 8615.0221 (sec) ----------------
	+TotEng = -3228.6359 KinEng = 670.7519 Temp = 310.8057
	+PotEng = -3899.3878 E_bond = 0.2759 E_angle = 1.5286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4499
	+E_coul = 27098.6645 E_long = -31736.3067 Press = 170.5608
	+Volume = 11074.7271
	SHAKE stats (type/ave/delta) on step 905000
	- 2 0.957006 4.88203e-06
	- 2 104.52 0.000418882
	----------------- Step 905000 ----- CPU = 6641.6987 (sec) ----------------
	-TotEng = -3191.6880 KinEng = 672.9892 Temp = 311.8424
	-PotEng = -3864.6771 E_bond = 0.1105 E_angle = 2.3037
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3975
	-E_coul = 27199.7620 E_long = -31754.2507 Press = -649.8199
	-Volume = 11175.1897
	+ 2 0.957014 6.34117e-06
	+ 2 104.52 0.000553058
	+---------------- Step 905000 ----- CPU = 8661.7247 (sec) ----------------
	+TotEng = -3301.5421 KinEng = 630.0059 Temp = 291.9253
	+PotEng = -3931.5480 E_bond = 0.1271 E_angle = 4.0464
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6757
	+E_coul = 27062.6875 E_long = -31735.0848 Press = -564.2244
	+Volume = 11361.0173
	SHAKE stats (type/ave/delta) on step 910000
	- 2 0.957023 5.81745e-06
	- 2 104.52 0.000554187
	----------------- Step 910000 ----- CPU = 6678.1744 (sec) ----------------
	-TotEng = -3320.1458 KinEng = 670.9185 Temp = 310.8830
	-PotEng = -3991.0643 E_bond = 0.3037 E_angle = 1.0794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7819
	-E_coul = 27020.0482 E_long = -31756.2776 Press = -270.0476
	-Volume = 10986.2764
	+ 2 0.957042 7.97296e-06
	+ 2 104.52 0.00071478
	+---------------- Step 910000 ----- CPU = 8709.1497 (sec) ----------------
	+TotEng = -3265.0280 KinEng = 631.7340 Temp = 292.7261
	+PotEng = -3896.7620 E_bond = 0.8414 E_angle = 3.3266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5817
	+E_coul = 27150.5458 E_long = -31734.0575 Press = -1078.1372
	+Volume = 11238.7339
	SHAKE stats (type/ave/delta) on step 915000
	- 2 0.957058 8.49816e-06
	- 2 104.52 0.000638477
	----------------- Step 915000 ----- CPU = 6715.5448 (sec) ----------------
	-TotEng = -3328.3630 KinEng = 599.1229 Temp = 277.6151
	-PotEng = -3927.4859 E_bond = 0.2293 E_angle = 0.6960
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8352
	-E_coul = 27097.1356 E_long = -31756.3820 Press = 67.5607
	-Volume = 10944.5065
	+ 2 0.957008 6.0638e-06
	+ 2 104.52 0.000394848
	+---------------- Step 915000 ----- CPU = 8756.4371 (sec) ----------------
	+TotEng = -3276.9166 KinEng = 607.0642 Temp = 281.2948
	+PotEng = -3883.9808 E_bond = 0.2513 E_angle = 3.2107
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6895
	+E_coul = 27077.1661 E_long = -31736.2984 Press = 811.6050
	+Volume = 11105.9063
	SHAKE stats (type/ave/delta) on step 920000
	- 2 0.957083 4.68666e-06
	- 2 104.52 0.000414215
	----------------- Step 920000 ----- CPU = 6752.6933 (sec) ----------------
	-TotEng = -3314.4310 KinEng = 629.6888 Temp = 291.7784
	-PotEng = -3944.1198 E_bond = 1.0581 E_angle = 0.7688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8795
	-E_coul = 27058.9268 E_long = -31753.7530 Press = 84.4669
	-Volume = 11032.5669
	+ 2 0.957014 1.1886e-05
	+ 2 104.52 0.000941672
	+---------------- Step 920000 ----- CPU = 8803.7372 (sec) ----------------
	+TotEng = -3245.9640 KinEng = 690.6232 Temp = 320.0135
	+PotEng = -3936.5872 E_bond = 0.1883 E_angle = 5.1704
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.8823
	+E_coul = 27024.7593 E_long = -31738.5875 Press = 950.1347
	+Volume = 10882.9322
	SHAKE stats (type/ave/delta) on step 925000
	- 2 0.956959 7.90284e-06
	- 2 104.52 0.000581248
	----------------- Step 925000 ----- CPU = 6789.9151 (sec) ----------------
	-TotEng = -3318.5314 KinEng = 634.2583 Temp = 293.8957
	-PotEng = -3952.7896 E_bond = 0.0467 E_angle = 3.6606
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8168
	-E_coul = 27075.6662 E_long = -31753.9799 Press = -593.5699
	-Volume = 11017.8677
	+ 2 0.957008 1.39777e-05
	+ 2 104.52 0.00114558
	+---------------- Step 925000 ----- CPU = 8851.0983 (sec) ----------------
	+TotEng = -3346.7007 KinEng = 660.1737 Temp = 305.9041
	+PotEng = -4006.8744 E_bond = 0.1173 E_angle = 4.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9049
	+E_coul = 26987.3012 E_long = -31737.5765 Press = -501.2684
	+Volume = 11047.5761
	SHAKE stats (type/ave/delta) on step 930000
	- 2 0.956986 1.44601e-05
	- 2 104.52 0.00129813
	----------------- Step 930000 ----- CPU = 6826.4168 (sec) ----------------
	-TotEng = -3289.5437 KinEng = 653.7401 Temp = 302.9230
	-PotEng = -3943.2838 E_bond = 0.4818 E_angle = 3.4331
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2523
	-E_coul = 27075.6508 E_long = -31754.1018 Press = -193.4563
	-Volume = 10944.2868
	+ 2 0.956989 7.90586e-06
	+ 2 104.52 0.000633133
	+---------------- Step 930000 ----- CPU = 8898.8654 (sec) ----------------
	+TotEng = -3274.8723 KinEng = 673.6975 Temp = 312.1706
	+PotEng = -3948.5698 E_bond = 1.4125 E_angle = 2.0896
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5839
	+E_coul = 27060.4495 E_long = -31737.1053 Press = -701.0177
	+Volume = 10995.5894
	SHAKE stats (type/ave/delta) on step 935000
	- 2 0.957017 6.95816e-06
	- 2 104.52 0.000487229
	----------------- Step 935000 ----- CPU = 6863.0562 (sec) ----------------
	-TotEng = -3334.0599 KinEng = 625.3012 Temp = 289.7453
	-PotEng = -3959.3611 E_bond = 0.1572 E_angle = 2.0563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.9117
	-E_coul = 26995.6427 E_long = -31757.1290 Press = 885.9584
	-Volume = 10967.7772
	+ 2 0.956974 7.35623e-06
	+ 2 104.52 0.000777435
	+---------------- Step 935000 ----- CPU = 8946.9548 (sec) ----------------
	+TotEng = -3286.7676 KinEng = 670.0813 Temp = 310.4950
	+PotEng = -3956.8489 E_bond = 1.4445 E_angle = 1.9651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3329
	+E_coul = 27001.4800 E_long = -31739.0714 Press = 923.0676
	+Volume = 10704.0916
	SHAKE stats (type/ave/delta) on step 940000
	- 2 0.957032 4.70317e-06
	- 2 104.52 0.000378235
	----------------- Step 940000 ----- CPU = 6900.3022 (sec) ----------------
	-TotEng = -3288.2673 KinEng = 658.2358 Temp = 305.0062
	-PotEng = -3946.5032 E_bond = 0.3345 E_angle = 1.0219
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4785
	-E_coul = 27040.9258 E_long = -31754.2638 Press = 268.0196
	-Volume = 11089.8620
	+ 2 0.957005 6.15451e-06
	+ 2 104.52 0.000481817
	+---------------- Step 940000 ----- CPU = 8994.3801 (sec) ----------------
	+TotEng = -3304.1516 KinEng = 650.5215 Temp = 301.4316
	+PotEng = -3954.6732 E_bond = 0.2180 E_angle = 2.9361
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.8690
	+E_coul = 26959.4166 E_long = -31739.1129 Press = 1408.8192
	+Volume = 10962.3428
	SHAKE stats (type/ave/delta) on step 945000
	- 2 0.957014 4.45084e-06
	- 2 104.52 0.000439644
	----------------- Step 945000 ----- CPU = 6937.8837 (sec) ----------------
	-TotEng = -3294.8407 KinEng = 660.9842 Temp = 306.2797
	-PotEng = -3955.8249 E_bond = 0.4475 E_angle = 1.9362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5229
	-E_coul = 27108.7983 E_long = -31755.5298 Press = -949.7284
	-Volume = 10900.7893
	+ 2 0.957005 1.45713e-05
	+ 2 104.52 0.00110087
	+---------------- Step 945000 ----- CPU = 9041.2766 (sec) ----------------
	+TotEng = -3355.5277 KinEng = 629.3404 Temp = 291.6169
	+PotEng = -3984.8681 E_bond = 0.4209 E_angle = 1.1919
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3721
	+E_coul = 26966.0345 E_long = -31734.8875 Press = 337.5400
	+Volume = 11165.5566
	SHAKE stats (type/ave/delta) on step 950000
	- 2 0.956978 5.61267e-06
	- 2 104.52 0.00042151
	----------------- Step 950000 ----- CPU = 6973.9197 (sec) ----------------
	-TotEng = -3298.9500 KinEng = 636.2630 Temp = 294.8247
	-PotEng = -3935.2130 E_bond = 0.1937 E_angle = 1.0413
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.5702
	-E_coul = 27020.4045 E_long = -31752.4227 Press = 1763.1060
	-Volume = 10811.6967
	+ 2 0.956961 7.69135e-06
	+ 2 104.52 0.000459828
	+---------------- Step 950000 ----- CPU = 9089.5810 (sec) ----------------
	+TotEng = -3315.5906 KinEng = 626.3280 Temp = 290.2211
	+PotEng = -3941.9186 E_bond = 0.5921 E_angle = 2.1574
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8417
	+E_coul = 27006.1741 E_long = -31737.6840 Press = 865.6212
	+Volume = 11020.0388
	SHAKE stats (type/ave/delta) on step 955000
	- 2 0.957028 6.34332e-06
	- 2 104.52 0.000491263
	----------------- Step 955000 ----- CPU = 7011.3013 (sec) ----------------
	-TotEng = -3300.5588 KinEng = 670.7944 Temp = 310.8255
	-PotEng = -3971.3533 E_bond = 0.0750 E_angle = 0.4979
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9569
	-E_coul = 27026.0073 E_long = -31754.8904 Press = 283.9634
	-Volume = 10824.9067
	+ 2 0.956951 4.93746e-06
	+ 2 104.52 0.000464613
	+---------------- Step 955000 ----- CPU = 9137.1026 (sec) ----------------
	+TotEng = -3282.4133 KinEng = 643.7491 Temp = 298.2935
	+PotEng = -3926.1624 E_bond = 0.6634 E_angle = 2.3659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.3983
	+E_coul = 27078.9389 E_long = -31735.5289 Press = -292.7918
	+Volume = 11034.7604
	SHAKE stats (type/ave/delta) on step 960000
	- 2 0.95697 9.86558e-06
	- 2 104.52 0.000779398
	----------------- Step 960000 ----- CPU = 7048.9276 (sec) ----------------
	-TotEng = -3269.2426 KinEng = 659.5885 Temp = 305.6330
	-PotEng = -3928.8312 E_bond = 1.5721 E_angle = 1.6184
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6364
	-E_coul = 27105.7688 E_long = -31756.4268 Press = -708.6358
	-Volume = 11051.4737
	+ 2 0.957019 8.23547e-06
	+ 2 104.52 0.000722152
	+---------------- Step 960000 ----- CPU = 9184.6370 (sec) ----------------
	+TotEng = -3329.9437 KinEng = 647.3315 Temp = 299.9535
	+PotEng = -3977.2752 E_bond = 0.1044 E_angle = 1.3292
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1131
	+E_coul = 27003.7346 E_long = -31736.5565 Press = 205.0574
	+Volume = 10943.5162
	SHAKE stats (type/ave/delta) on step 965000
	- 2 0.956959 7.45549e-06
	- 2 104.52 0.000634654
	----------------- Step 965000 ----- CPU = 7085.9992 (sec) ----------------
	-TotEng = -3368.6934 KinEng = 664.9660 Temp = 308.1247
	-PotEng = -4033.6594 E_bond = 0.1277 E_angle = 0.9058
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7721
	-E_coul = 26985.6738 E_long = -31757.1388 Press = -783.9345
	-Volume = 10970.3703
	+ 2 0.957035 7.69438e-06
	+ 2 104.52 0.000546706
	+---------------- Step 965000 ----- CPU = 9232.9525 (sec) ----------------
	+TotEng = -3297.9522 KinEng = 648.6054 Temp = 300.5437
	+PotEng = -3946.5576 E_bond = 0.4078 E_angle = 1.0027
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9000
	+E_coul = 27042.6133 E_long = -31737.4813 Press = 95.4753
	+Volume = 11047.1650
	SHAKE stats (type/ave/delta) on step 970000
	- 2 0.956976 6.58563e-06
	- 2 104.52 0.000589824
	----------------- Step 970000 ----- CPU = 7122.5384 (sec) ----------------
	-TotEng = -3267.9441 KinEng = 666.4749 Temp = 308.8239
	-PotEng = -3934.4190 E_bond = 0.1223 E_angle = 5.1448
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.4476
	-E_coul = 27062.9623 E_long = -31756.0960 Press = 367.6637
	-Volume = 10907.7273
	+ 2 0.957028 4.71097e-06
	+ 2 104.52 0.000411909
	+---------------- Step 970000 ----- CPU = 9281.0199 (sec) ----------------
	+TotEng = -3292.7731 KinEng = 654.2089 Temp = 303.1402
	+PotEng = -3946.9820 E_bond = 0.6395 E_angle = 0.8750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8809
	+E_coul = 27060.4364 E_long = -31736.8138 Press = -420.5273
	+Volume = 11139.2020
	SHAKE stats (type/ave/delta) on step 975000
	- 2 0.957044 5.4848e-06
	- 2 104.52 0.000513358
	----------------- Step 975000 ----- CPU = 7159.1340 (sec) ----------------
	-TotEng = -3357.6979 KinEng = 617.1285 Temp = 285.9583
	-PotEng = -3974.8265 E_bond = 0.4956 E_angle = 1.3598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6085
	-E_coul = 26995.5753 E_long = -31757.8658 Press = 538.4969
	-Volume = 10854.0459
	+ 2 0.95694 5.95219e-06
	+ 2 104.52 0.000641663
	+---------------- Step 975000 ----- CPU = 9328.6800 (sec) ----------------
	+TotEng = -3303.2285 KinEng = 651.6130 Temp = 301.9374
	+PotEng = -3954.8415 E_bond = 0.3041 E_angle = 2.1972
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.5360
	+E_coul = 27083.9275 E_long = -31735.8063 Press = -1073.2402
	+Volume = 11032.2037
	SHAKE stats (type/ave/delta) on step 980000
	- 2 0.957068 5.44726e-06
	- 2 104.52 0.000469252
	----------------- Step 980000 ----- CPU = 7195.6377 (sec) ----------------
	-TotEng = -3300.5116 KinEng = 678.4602 Temp = 314.3775
	-PotEng = -3978.9718 E_bond = 0.9084 E_angle = 3.2985
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2936
	-E_coul = 27014.3063 E_long = -31755.7786 Press = -224.9056
	-Volume = 11037.7346
	+ 2 0.957021 7.49724e-06
	+ 2 104.52 0.000559835
	+---------------- Step 980000 ----- CPU = 9377.1014 (sec) ----------------
	+TotEng = -3321.1447 KinEng = 637.4992 Temp = 295.3975
	+PotEng = -3958.6438 E_bond = 1.7288 E_angle = 1.6331
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0251
	+E_coul = 27022.8347 E_long = -31737.8654 Press = 128.6937
	+Volume = 10860.4600
	SHAKE stats (type/ave/delta) on step 985000
	- 2 0.95701 4.93013e-06
	- 2 104.52 0.000458501
	----------------- Step 985000 ----- CPU = 7231.9521 (sec) ----------------
	-TotEng = -3272.7212 KinEng = 655.3941 Temp = 303.6894
	-PotEng = -3928.1152 E_bond = 0.1879 E_angle = 1.3857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1392
	-E_coul = 27079.4299 E_long = -31753.2579 Press = 135.5520
	-Volume = 10960.9526
	+ 2 0.957057 9.07812e-06
	+ 2 104.52 0.00055691
	+---------------- Step 985000 ----- CPU = 9425.0169 (sec) ----------------
	+TotEng = -3313.6900 KinEng = 647.6935 Temp = 300.1212
	+PotEng = -3961.3834 E_bond = 0.5087 E_angle = 5.1097
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1039
	+E_coul = 26969.2267 E_long = -31735.3325 Press = 953.4608
	+Volume = 11017.0461
	SHAKE stats (type/ave/delta) on step 990000
	- 2 0.957052 9.54618e-06
	- 2 104.52 0.00103069
	----------------- Step 990000 ----- CPU = 7268.4866 (sec) ----------------
	-TotEng = -3290.8170 KinEng = 672.2259 Temp = 311.4888
	-PotEng = -3963.0429 E_bond = 0.1773 E_angle = 0.5978
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9364
	-E_coul = 26997.2882 E_long = -31757.0425 Press = 1324.6371
	-Volume = 10892.8421
	+ 2 0.956972 6.21376e-06
	+ 2 104.52 0.00043264
	+---------------- Step 990000 ----- CPU = 9472.4713 (sec) ----------------
	+TotEng = -3336.8315 KinEng = 652.0223 Temp = 302.1270
	+PotEng = -3988.8537 E_bond = 1.3202 E_angle = 2.1224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.3711
	+E_coul = 27026.6294 E_long = -31737.2968 Press = -1065.7016
	+Volume = 11105.3010
	SHAKE stats (type/ave/delta) on step 995000
	- 2 0.957007 4.64106e-06
	- 2 104.52 0.000373756
	----------------- Step 995000 ----- CPU = 7305.1535 (sec) ----------------
	-TotEng = -3262.7966 KinEng = 640.2266 Temp = 296.6612
	-PotEng = -3903.0231 E_bond = 0.0934 E_angle = 2.0591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6114
	-E_coul = 27103.2660 E_long = -31750.0529 Press = 368.6217
	-Volume = 10962.4172
	+ 2 0.956948 8.57563e-06
	+ 2 104.52 0.000830853
	+---------------- Step 995000 ----- CPU = 9520.6648 (sec) ----------------
	+TotEng = -3275.1751 KinEng = 663.3221 Temp = 307.3630
	+PotEng = -3938.4973 E_bond = 0.4061 E_angle = 1.8870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6376
	+E_coul = 27037.8928 E_long = -31736.3208 Press = 528.9071
	+Volume = 11045.4295
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 0.956981 7.63919e-06
	- 2 104.52 0.000748422
	----------------- Step 1000000 ----- CPU = 7342.5281 (sec) ----------------
	-TotEng = -3326.0562 KinEng = 667.4321 Temp = 309.2675
	-PotEng = -3993.4883 E_bond = 0.3715 E_angle = 1.0973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.4301
	-E_coul = 27093.5989 E_long = -31756.9861 Press = -1714.0715
	-Volume = 10849.2648
	+ 2 0.957007 5.54954e-06
	+ 2 104.52 0.000463788
	+---------------- Step 1000000 ----- CPU = 9568.7392 (sec) ----------------
	+TotEng = -3260.7980 KinEng = 660.8686 Temp = 306.2261
	+PotEng = -3921.6666 E_bond = 0.7413 E_angle = 2.8457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7691
	+E_coul = 27062.1731 E_long = -31737.1958 Press = 251.8723
	+Volume = 11125.5138
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 0.95699 5.50073e-06
	- 2 104.52 0.000509048
	----------------- Step 1005000 ----- CPU = 7379.3264 (sec) ----------------
	-TotEng = -3292.6326 KinEng = 626.0268 Temp = 290.0815
	-PotEng = -3918.6593 E_bond = 0.1543 E_angle = 0.5225
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.1064
	-E_coul = 27071.5685 E_long = -31757.0110 Press = 972.2161
	-Volume = 10801.0908
	+ 2 0.957004 4.73359e-06
	+ 2 104.52 0.000360476
	+---------------- Step 1005000 ----- CPU = 9614.5107 (sec) ----------------
	+TotEng = -3243.0693 KinEng = 625.0862 Temp = 289.6457
	+PotEng = -3868.1555 E_bond = 0.0565 E_angle = 1.2994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 663.4016
	+E_coul = 27203.3106 E_long = -31736.2236 Press = -575.5099
	+Volume = 10774.4674
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 0.956958 7.71021e-06
	- 2 104.52 0.000848294
	----------------- Step 1010000 ----- CPU = 7414.8050 (sec) ----------------
	-TotEng = -3289.5184 KinEng = 620.2536 Temp = 287.4064
	-PotEng = -3909.7720 E_bond = 0.2838 E_angle = 1.6696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8652
	-E_coul = 27102.0314 E_long = -31756.6221 Press = 176.4398
	-Volume = 11137.3019
	+ 2 0.956957 5.82599e-06
	+ 2 104.52 0.000529176
	+---------------- Step 1010000 ----- CPU = 9660.6586 (sec) ----------------
	+TotEng = -3303.8282 KinEng = 635.5026 Temp = 294.4723
	+PotEng = -3939.3308 E_bond = 0.5630 E_angle = 2.6849
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7526
	+E_coul = 27077.2639 E_long = -31734.5953 Press = -390.3934
	+Volume = 10714.3806
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 0.957016 6.35284e-06
	- 2 104.52 0.0005243
	----------------- Step 1015000 ----- CPU = 7449.7903 (sec) ----------------
	-TotEng = -3251.5108 KinEng = 671.6652 Temp = 311.2289
	-PotEng = -3923.1760 E_bond = 0.2286 E_angle = 1.4930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.4091
	-E_coul = 27132.7032 E_long = -31755.0097 Press = -740.7657
	-Volume = 10869.2939
	+ 2 0.956966 7.35555e-06
	+ 2 104.52 0.000565215
	+---------------- Step 1015000 ----- CPU = 9705.9291 (sec) ----------------
	+TotEng = -3317.8611 KinEng = 633.5311 Temp = 293.5588
	+PotEng = -3951.3922 E_bond = 0.3868 E_angle = 1.0219
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6930
	+E_coul = 27025.9256 E_long = -31737.4195 Press = 293.6837
	+Volume = 10985.1789
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 0.956991 6.7814e-06
	- 2 104.52 0.000503681
	----------------- Step 1020000 ----- CPU = 7485.6632 (sec) ----------------
	-TotEng = -3295.0006 KinEng = 635.0752 Temp = 294.2743
	-PotEng = -3930.0758 E_bond = 0.0587 E_angle = 0.3460
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5529
	-E_coul = 27094.6643 E_long = -31753.6977 Press = -323.4420
	-Volume = 11195.7261
	+ 2 0.956998 6.03469e-06
	+ 2 104.52 0.000440294
	+---------------- Step 1020000 ----- CPU = 9751.4912 (sec) ----------------
	+TotEng = -3306.4136 KinEng = 630.1834 Temp = 292.0075
	+PotEng = -3936.5970 E_bond = 0.0503 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1130
	+E_coul = 27063.0032 E_long = -31738.9896 Press = -20.9973
	+Volume = 10946.5756
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 0.957016 6.27177e-06
	- 2 104.52 0.000430166
	----------------- Step 1025000 ----- CPU = 7520.9765 (sec) ----------------
	-TotEng = -3285.0456 KinEng = 669.3757 Temp = 310.1681
	-PotEng = -3954.4213 E_bond = 0.3682 E_angle = 1.8174
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.3167
	-E_coul = 27008.7684 E_long = -31755.6920 Press = 1605.6665
	-Volume = 10684.7419
	+ 2 0.957008 6.28887e-06
	+ 2 104.52 0.000448234
	+---------------- Step 1025000 ----- CPU = 9797.3972 (sec) ----------------
	+TotEng = -3317.8121 KinEng = 643.2409 Temp = 298.0580
	+PotEng = -3961.0529 E_bond = 0.3067 E_angle = 1.5793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6787
	+E_coul = 27020.7396 E_long = -31739.3572 Press = 273.0853
	+Volume = 10859.5508
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 0.957044 9.88542e-06
	- 2 104.52 0.000819832
	----------------- Step 1030000 ----- CPU = 7557.4400 (sec) ----------------
	-TotEng = -3264.9821 KinEng = 665.9698 Temp = 308.5899
	-PotEng = -3930.9519 E_bond = 0.3066 E_angle = 1.1215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6064
	-E_coul = 27151.9000 E_long = -31755.8863 Press = -1428.4708
	-Volume = 11128.7945
	+ 2 0.956999 5.88788e-06
	+ 2 104.52 0.000411443
	+---------------- Step 1030000 ----- CPU = 9845.5538 (sec) ----------------
	+TotEng = -3297.3530 KinEng = 671.1996 Temp = 311.0132
	+PotEng = -3968.5526 E_bond = 0.0871 E_angle = 1.1335
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5228
	+E_coul = 27009.7133 E_long = -31735.0092 Press = -150.5074
	+Volume = 11066.4467
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 0.957051 1.13603e-05
	- 2 104.52 0.000969377
	----------------- Step 1035000 ----- CPU = 7593.7239 (sec) ----------------
	-TotEng = -3300.5170 KinEng = 656.9422 Temp = 304.4068
	-PotEng = -3957.4593 E_bond = 0.1755 E_angle = 1.9957
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7371
	-E_coul = 27086.1527 E_long = -31753.5203 Press = -536.0576
	-Volume = 10961.8140
	+ 2 0.956977 6.29483e-06
	+ 2 104.52 0.000444923
	+---------------- Step 1035000 ----- CPU = 9893.5984 (sec) ----------------
	+TotEng = -3240.9994 KinEng = 656.5957 Temp = 304.2462
	+PotEng = -3897.5951 E_bond = 0.5996 E_angle = 2.7297
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.5337
	+E_coul = 27132.1087 E_long = -31737.5668 Press = -750.2327
	+Volume = 11126.1710
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 0.956996 7.08595e-06
	- 2 104.52 0.000597073
	----------------- Step 1040000 ----- CPU = 7631.2081 (sec) ----------------
	-TotEng = -3301.8127 KinEng = 660.6929 Temp = 306.1447
	-PotEng = -3962.5055 E_bond = 0.1465 E_angle = 2.0620
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7897
	-E_coul = 27052.3821 E_long = -31751.8858 Press = -360.8842
	-Volume = 10983.3214
	+ 2 0.957027 4.81972e-06
	+ 2 104.52 0.000449818
	+---------------- Step 1040000 ----- CPU = 9941.1010 (sec) ----------------
	+TotEng = -3376.0888 KinEng = 612.4407 Temp = 283.7861
	+PotEng = -3988.5295 E_bond = 1.2543 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6453
	+E_coul = 27014.0042 E_long = -31736.0534 Press = -440.8660
	+Volume = 11051.6949
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 0.957037 8.40093e-06
	- 2 104.52 0.000607274
	----------------- Step 1045000 ----- CPU = 7667.7614 (sec) ----------------
	-TotEng = -3273.5929 KinEng = 671.0727 Temp = 310.9544
	-PotEng = -3944.6657 E_bond = 0.1340 E_angle = 0.3723
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7621
	-E_coul = 27086.1078 E_long = -31752.0419 Press = -449.4162
	-Volume = 10956.4636
	+ 2 0.957051 5.8631e-06
	+ 2 104.52 0.000576858
	+---------------- Step 1045000 ----- CPU = 9988.8730 (sec) ----------------
	+TotEng = -3281.4002 KinEng = 643.6426 Temp = 298.2441
	+PotEng = -3925.0428 E_bond = 1.0501 E_angle = 1.2498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5716
	+E_coul = 27069.5368 E_long = -31738.4511 Press = 1108.4422
	+Volume = 10423.1733
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 0.95695 4.50142e-06
	- 2 104.52 0.000524561
	----------------- Step 1050000 ----- CPU = 7704.6453 (sec) ----------------
	-TotEng = -3263.4117 KinEng = 667.6090 Temp = 309.3494
	-PotEng = -3931.0206 E_bond = 0.3986 E_angle = 1.2110
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.8456
	-E_coul = 27055.5973 E_long = -31757.0732 Press = 651.6412
	-Volume = 11027.2130
	+ 2 0.956952 7.27422e-06
	+ 2 104.52 0.000761965
	+---------------- Step 1050000 ----- CPU = 10036.6576 (sec) ----------------
	+TotEng = -3332.5758 KinEng = 620.9359 Temp = 287.7225
	+PotEng = -3953.5117 E_bond = 0.0852 E_angle = 1.0609
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8356
	+E_coul = 27009.8686 E_long = -31738.3620 Press = 303.3586
	+Volume = 11089.0695
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 0.956951 4.77016e-06
	- 2 104.52 0.000470794
	----------------- Step 1055000 ----- CPU = 7740.9005 (sec) ----------------
	-TotEng = -3306.6640 KinEng = 676.8687 Temp = 313.6401
	-PotEng = -3983.5327 E_bond = 0.5836 E_angle = 0.7701
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.8441
	-E_coul = 27054.2067 E_long = -31749.9372 Press = -1236.5910
	-Volume = 11195.0495
	+ 2 0.956978 6.97073e-06
	+ 2 104.52 0.000441225
	+---------------- Step 1055000 ----- CPU = 10084.1742 (sec) ----------------
	+TotEng = -3329.2569 KinEng = 617.1730 Temp = 285.9789
	+PotEng = -3946.4299 E_bond = 0.7545 E_angle = 1.1746
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2637
	+E_coul = 27064.4115 E_long = -31737.0342 Press = -746.4444
	+Volume = 11114.0076
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 0.956954 4.34704e-06
	- 2 104.52 0.000385266
	----------------- Step 1060000 ----- CPU = 7777.8454 (sec) ----------------
	-TotEng = -3306.9408 KinEng = 648.9853 Temp = 300.7198
	-PotEng = -3955.9261 E_bond = 0.0905 E_angle = 1.1747
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9186
	-E_coul = 27036.0183 E_long = -31757.1281 Press = 443.2736
	-Volume = 10977.1767
	+ 2 0.956963 5.90448e-06
	+ 2 104.52 0.000474112
	+---------------- Step 1060000 ----- CPU = 10132.1678 (sec) ----------------
	+TotEng = -3345.9111 KinEng = 615.3875 Temp = 285.1516
	+PotEng = -3961.2986 E_bond = 0.0904 E_angle = 3.1551
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0075
	+E_coul = 27044.4020 E_long = -31735.9536 Press = -365.7406
	+Volume = 11048.8572
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 0.956979 4.99911e-06
	- 2 104.52 0.00039003
	----------------- Step 1065000 ----- CPU = 7814.8853 (sec) ----------------
	-TotEng = -3305.6876 KinEng = 614.8177 Temp = 284.8876
	-PotEng = -3920.5053 E_bond = 0.0491 E_angle = 1.0245
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1584
	-E_coul = 27132.2986 E_long = -31753.0359 Press = -607.9478
	-Volume = 10962.8623
	+ 2 0.957043 4.20583e-06
	+ 2 104.52 0.000352844
	+---------------- Step 1065000 ----- CPU = 10179.5133 (sec) ----------------
	+TotEng = -3338.2577 KinEng = 650.2476 Temp = 301.3047
	+PotEng = -3988.5053 E_bond = 0.0224 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.3158
	+E_coul = 26996.8571 E_long = -31740.7503 Press = -131.6806
	+Volume = 10954.6196
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 0.95699 1.62377e-05
	- 2 104.52 0.00127079
	----------------- Step 1070000 ----- CPU = 7851.4262 (sec) ----------------
	-TotEng = -3276.0799 KinEng = 634.3675 Temp = 293.9463
	-PotEng = -3910.4474 E_bond = 0.4539 E_angle = 0.7128
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6218
	-E_coul = 27118.8443 E_long = -31750.0802 Press = 309.4889
	-Volume = 10733.7017
	+ 2 0.956947 6.88386e-06
	+ 2 104.52 0.000577091
	+---------------- Step 1070000 ----- CPU = 10226.9750 (sec) ----------------
	+TotEng = -3257.1235 KinEng = 651.6390 Temp = 301.9494
	+PotEng = -3908.7625 E_bond = 0.1084 E_angle = 0.9417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.0123
	+E_coul = 27039.1266 E_long = -31737.9515 Press = 1618.6696
	+Volume = 10764.3831
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 0.957041 4.79171e-06
	- 2 104.52 0.000479919
	----------------- Step 1075000 ----- CPU = 7887.9300 (sec) ----------------
	-TotEng = -3298.7587 KinEng = 627.8519 Temp = 290.9272
	-PotEng = -3926.6106 E_bond = 0.0505 E_angle = 1.8024
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4899
	-E_coul = 27083.1061 E_long = -31754.0595 Press = 346.9896
	-Volume = 10872.7048
	+ 2 0.956971 6.61255e-06
	+ 2 104.52 0.000528014
	+---------------- Step 1075000 ----- CPU = 10275.8490 (sec) ----------------
	+TotEng = -3296.3894 KinEng = 641.0371 Temp = 297.0368
	+PotEng = -3937.4265 E_bond = 0.0580 E_angle = 1.1351
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4357
	+E_coul = 27018.5074 E_long = -31738.5627 Press = 724.7464
	+Volume = 10940.4914
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 0.956983 5.11104e-06
	- 2 104.52 0.000440552
	----------------- Step 1080000 ----- CPU = 7924.4376 (sec) ----------------
	-TotEng = -3276.5459 KinEng = 660.0363 Temp = 305.8405
	-PotEng = -3936.5822 E_bond = 0.0854 E_angle = 1.2459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8405
	-E_coul = 27068.0688 E_long = -31753.8229 Press = 703.6413
	-Volume = 10851.4186
	+ 2 0.95699 4.58095e-06
	+ 2 104.52 0.000377079
	+---------------- Step 1080000 ----- CPU = 10324.3897 (sec) ----------------
	+TotEng = -3313.3171 KinEng = 639.7605 Temp = 296.4453
	+PotEng = -3953.0776 E_bond = 0.1398 E_angle = 0.6872
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0694
	+E_coul = 27072.4691 E_long = -31737.4431 Press = -485.4223
	+Volume = 10811.2744
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 0.956994 4.69121e-06
	- 2 104.52 0.000406561
	----------------- Step 1085000 ----- CPU = 7961.8188 (sec) ----------------
	-TotEng = -3188.6688 KinEng = 686.0369 Temp = 317.8883
	-PotEng = -3874.7056 E_bond = 0.7047 E_angle = 2.2440
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8570
	-E_coul = 27137.7288 E_long = -31756.2401 Press = 654.3998
	-Volume = 11050.8180
	+ 2 0.956923 9.00398e-06
	+ 2 104.52 0.00064614
	+---------------- Step 1085000 ----- CPU = 10371.5994 (sec) ----------------
	+TotEng = -3325.6186 KinEng = 659.9495 Temp = 305.8003
	+PotEng = -3985.5682 E_bond = 0.1702 E_angle = 0.8871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9558
	+E_coul = 27014.1732 E_long = -31735.7543 Press = -344.7086
	+Volume = 10942.8020
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 0.956998 4.98437e-06
	- 2 104.52 0.00057937
	----------------- Step 1090000 ----- CPU = 7999.4543 (sec) ----------------
	-TotEng = -3248.5602 KinEng = 644.8228 Temp = 298.7910
	-PotEng = -3893.3830 E_bond = 0.1589 E_angle = 0.6629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.1433
	-E_coul = 27182.7933 E_long = -31757.1415 Press = -1001.6654
	-Volume = 11198.8455
	+ 2 0.957015 9.99831e-06
	+ 2 104.52 0.00079144
	+---------------- Step 1090000 ----- CPU = 10419.6107 (sec) ----------------
	+TotEng = -3293.4204 KinEng = 712.7014 Temp = 330.2439
	+PotEng = -4006.1219 E_bond = 0.0289 E_angle = 0.8442
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5316
	+E_coul = 26924.4471 E_long = -31738.9738 Press = 1186.8393
	+Volume = 10760.8345
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 0.957023 7.19134e-06
	- 2 104.52 0.000513667
	----------------- Step 1095000 ----- CPU = 8036.2519 (sec) ----------------
	-TotEng = -3260.6276 KinEng = 666.7505 Temp = 308.9516
	-PotEng = -3927.3781 E_bond = 0.5176 E_angle = 0.7620
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.5665
	-E_coul = 27161.8528 E_long = -31756.0770 Press = -1493.3292
	-Volume = 10991.4179
	+ 2 0.956978 6.74712e-06
	+ 2 104.52 0.000531637
	+---------------- Step 1095000 ----- CPU = 10467.9442 (sec) ----------------
	+TotEng = -3353.1958 KinEng = 613.4443 Temp = 284.2512
	+PotEng = -3966.6401 E_bond = 0.0620 E_angle = 0.8679
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.0717
	+E_coul = 27013.6170 E_long = -31736.2587 Press = -354.0235
	+Volume = 11084.4205
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 0.956932 1.74877e-05
	- 2 104.52 0.00180775
	----------------- Step 1100000 ----- CPU = 8073.1628 (sec) ----------------
	-TotEng = -3266.8057 KinEng = 659.7416 Temp = 305.7039
	-PotEng = -3926.5473 E_bond = 0.1236 E_angle = 0.5556
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4469
	-E_coul = 27099.4212 E_long = -31754.0947 Press = -34.5097
	-Volume = 10839.6587
	+ 2 0.956982 6.26517e-06
	+ 2 104.52 0.000503431
	+---------------- Step 1100000 ----- CPU = 10515.8775 (sec) ----------------
	+TotEng = -3290.7944 KinEng = 677.5468 Temp = 313.9543
	+PotEng = -3968.3412 E_bond = 0.4137 E_angle = 1.1928
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4886
	+E_coul = 27009.7574 E_long = -31735.1937 Press = 286.0593
	+Volume = 10924.9932
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 0.957063 4.68599e-06
	- 2 104.52 0.000407714
	----------------- Step 1105000 ----- CPU = 8110.8799 (sec) ----------------
	-TotEng = -3274.5366 KinEng = 669.0269 Temp = 310.0064
	-PotEng = -3943.5635 E_bond = 1.0674 E_angle = 2.1714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 648.4603
	-E_coul = 27159.2401 E_long = -31754.5028 Press = -1837.0203
	-Volume = 10938.2272
	+ 2 0.957064 4.79551e-06
	+ 2 104.52 0.000412537
	+---------------- Step 1105000 ----- CPU = 10564.0001 (sec) ----------------
	+TotEng = -3290.1376 KinEng = 670.5896 Temp = 310.7305
	+PotEng = -3960.7271 E_bond = 1.4677 E_angle = 1.5821
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8887
	+E_coul = 26964.6738 E_long = -31735.3395 Press = 692.6804
	+Volume = 11138.4748
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 0.956998 4.77547e-06
	- 2 104.52 0.000392641
	----------------- Step 1110000 ----- CPU = 8147.6538 (sec) ----------------
	-TotEng = -3376.3708 KinEng = 615.3841 Temp = 285.1500
	-PotEng = -3991.7549 E_bond = 0.2058 E_angle = 0.7253
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.3032
	-E_coul = 27063.7441 E_long = -31752.7334 Press = -1474.8566
	-Volume = 11016.3194
	+ 2 0.957019 1.21862e-05
	+ 2 104.52 0.00102545
	+---------------- Step 1110000 ----- CPU = 10612.3414 (sec) ----------------
	+TotEng = -3369.3774 KinEng = 614.8917 Temp = 284.9219
	+PotEng = -3984.2692 E_bond = 0.9587 E_angle = 0.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7326
	+E_coul = 26997.4324 E_long = -31738.3591 Press = -80.2546
	+Volume = 10987.2551
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 0.956937 4.68787e-06
	- 2 104.52 0.000372083
	----------------- Step 1115000 ----- CPU = 8184.8104 (sec) ----------------
	-TotEng = -3278.2769 KinEng = 667.5470 Temp = 309.3207
	-PotEng = -3945.8239 E_bond = 0.1139 E_angle = 0.3611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2843
	-E_coul = 27076.5571 E_long = -31755.1403 Press = -20.3866
	-Volume = 10992.1936
	+ 2 0.956964 1.0029e-05
	+ 2 104.52 0.000771968
	+---------------- Step 1115000 ----- CPU = 10659.9224 (sec) ----------------
	+TotEng = -3304.1488 KinEng = 659.5147 Temp = 305.5988
	+PotEng = -3963.6635 E_bond = 1.3091 E_angle = 0.7090
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.7818
	+E_coul = 27021.2259 E_long = -31737.6892 Press = -92.8557
	+Volume = 10885.9751
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 0.957041 1.09036e-05
	- 2 104.52 0.0010729
	----------------- Step 1120000 ----- CPU = 8222.4799 (sec) ----------------
	-TotEng = -3344.5400 KinEng = 628.9889 Temp = 291.4541
	-PotEng = -3973.5290 E_bond = 0.9120 E_angle = 0.3091
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6971
	-E_coul = 27043.7337 E_long = -31751.1809 Press = -34.2918
	-Volume = 10805.1734
	+ 2 0.957023 5.53463e-06
	+ 2 104.52 0.00057012
	+---------------- Step 1120000 ----- CPU = 10708.3116 (sec) ----------------
	+TotEng = -3205.2032 KinEng = 669.2322 Temp = 310.1016
	+PotEng = -3874.4354 E_bond = 0.7045 E_angle = 1.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0303
	+E_coul = 27144.9222 E_long = -31738.2921 Press = 92.8454
	+Volume = 10938.8927
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 0.956992 5.90669e-06
	- 2 104.52 0.000567908
	----------------- Step 1125000 ----- CPU = 8259.2093 (sec) ----------------
	-TotEng = -3292.9123 KinEng = 650.7709 Temp = 301.5472
	-PotEng = -3943.6831 E_bond = 0.0590 E_angle = 0.7065
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.1739
	-E_coul = 27160.0160 E_long = -31755.6385 Press = -1557.5410
	-Volume = 10911.2063
	+ 2 0.956965 1.70423e-05
	+ 2 104.52 0.00179462
	+---------------- Step 1125000 ----- CPU = 10757.4762 (sec) ----------------
	+TotEng = -3295.5939 KinEng = 663.4558 Temp = 307.4250
	+PotEng = -3959.0497 E_bond = 0.1856 E_angle = 1.7459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.1305
	+E_coul = 26985.0835 E_long = -31736.1954 Press = 1006.8189
	+Volume = 10788.3673
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 0.95697 7.90032e-06
	- 2 104.52 0.000619182
	----------------- Step 1130000 ----- CPU = 8294.5227 (sec) ----------------
	-TotEng = -3268.0002 KinEng = 671.3310 Temp = 311.0741
	-PotEng = -3939.3311 E_bond = 0.1724 E_angle = 1.2878
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0236
	-E_coul = 27092.8446 E_long = -31754.6595 Press = -392.5283
	-Volume = 11092.4430
	+ 2 0.957066 8.64929e-06
	+ 2 104.52 0.000927621
	+---------------- Step 1130000 ----- CPU = 10802.7976 (sec) ----------------
	+TotEng = -3260.9998 KinEng = 659.4808 Temp = 305.5831
	+PotEng = -3920.4805 E_bond = 0.2281 E_angle = 1.7902
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4240
	+E_coul = 27071.3276 E_long = -31737.2505 Press = 71.7907
	+Volume = 11074.0732
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 0.957067 5.69509e-06
	- 2 104.52 0.00055465
	----------------- Step 1135000 ----- CPU = 8329.7396 (sec) ----------------
	-TotEng = -3329.9947 KinEng = 656.9012 Temp = 304.3878
	-PotEng = -3986.8960 E_bond = 0.6190 E_angle = 1.7214
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.9038
	-E_coul = 27080.8422 E_long = -31756.9823 Press = -1493.2450
	-Volume = 11036.6902
	+ 2 0.956973 5.57882e-06
	+ 2 104.52 0.000439029
	+---------------- Step 1135000 ----- CPU = 10848.0522 (sec) ----------------
	+TotEng = -3334.8045 KinEng = 630.0071 Temp = 291.9259
	+PotEng = -3964.8116 E_bond = 0.4897 E_angle = 1.9452
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.9613
	+E_coul = 26983.0572 E_long = -31738.2650 Press = 477.6673
	+Volume = 11153.7641
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 0.956961 5.93901e-06
	- 2 104.52 0.00045296
	----------------- Step 1140000 ----- CPU = 8364.3630 (sec) ----------------
	-TotEng = -3293.3903 KinEng = 648.7710 Temp = 300.6205
	-PotEng = -3942.1613 E_bond = 0.6161 E_angle = 0.6709
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6335
	-E_coul = 27096.8250 E_long = -31752.9068 Press = -719.4841
	-Volume = 11168.9969
	+ 2 0.957009 5.40343e-06
	+ 2 104.52 0.000550244
	+---------------- Step 1140000 ----- CPU = 10892.4347 (sec) ----------------
	+TotEng = -3278.3689 KinEng = 658.9557 Temp = 305.3397
	+PotEng = -3937.3246 E_bond = 3.2725 E_angle = 0.7026
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0811
	+E_coul = 27049.8080 E_long = -31734.1887 Press = 531.4710
	+Volume = 10958.3611
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 0.957046 9.46799e-06
	- 2 104.52 0.000777126
	----------------- Step 1145000 ----- CPU = 8399.4311 (sec) ----------------
	-TotEng = -3320.5936 KinEng = 631.6484 Temp = 292.6864
	-PotEng = -3952.2420 E_bond = 0.4964 E_angle = 1.1338
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.6587
	-E_coul = 27105.0108 E_long = -31757.5418 Press = -262.0261
	-Volume = 10699.8031
	+ 2 0.956954 5.20026e-06
	+ 2 104.52 0.000435727
	+---------------- Step 1145000 ----- CPU = 10936.2983 (sec) ----------------
	+TotEng = -3300.1152 KinEng = 666.2990 Temp = 308.7424
	+PotEng = -3966.4142 E_bond = 1.1731 E_angle = 1.2889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.4693
	+E_coul = 27026.2908 E_long = -31739.6363 Press = 41.7390
	+Volume = 11074.6134
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 0.957007 1.65905e-05
	- 2 104.52 0.00153794
	----------------- Step 1150000 ----- CPU = 8434.1150 (sec) ----------------
	-TotEng = -3255.0744 KinEng = 662.6071 Temp = 307.0317
	-PotEng = -3917.6815 E_bond = 0.0270 E_angle = 1.2839
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5110
	-E_coul = 27109.4744 E_long = -31754.9777 Press = 21.1968
	-Volume = 10953.7151
	+ 2 0.957002 4.17316e-06
	+ 2 104.52 0.000383266
	+---------------- Step 1150000 ----- CPU = 10980.2921 (sec) ----------------
	+TotEng = -3291.8984 KinEng = 657.1379 Temp = 304.4975
	+PotEng = -3949.0364 E_bond = 0.1914 E_angle = 1.3986
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2811
	+E_coul = 27065.3570 E_long = -31737.2644 Press = -667.5708
	+Volume = 11135.8485
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 0.957029 6.28745e-06
	- 2 104.52 0.000602746
	----------------- Step 1155000 ----- CPU = 8471.9564 (sec) ----------------
	-TotEng = -3316.0523 KinEng = 619.1779 Temp = 286.9080
	-PotEng = -3935.2302 E_bond = 0.6297 E_angle = 0.8622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4663
	-E_coul = 27056.1819 E_long = -31756.3703 Press = 732.7570
	-Volume = 10801.9268
	+ 2 0.95699 5.93228e-06
	+ 2 104.52 0.000430523
	+---------------- Step 1155000 ----- CPU = 11028.1067 (sec) ----------------
	+TotEng = -3280.6413 KinEng = 647.6729 Temp = 300.1117
	+PotEng = -3928.3142 E_bond = 0.3868 E_angle = 4.3604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1423
	+E_coul = 27084.5841 E_long = -31737.7878 Press = -246.4226
	+Volume = 10868.5446
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 0.956969 1.72188e-05
	- 2 104.52 0.000786558
	----------------- Step 1160000 ----- CPU = 8508.5317 (sec) ----------------
	-TotEng = -3351.8438 KinEng = 644.3549 Temp = 298.5742
	-PotEng = -3996.1987 E_bond = 0.0990 E_angle = 0.4849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8804
	-E_coul = 27021.3651 E_long = -31758.0281 Press = -575.9954
	-Volume = 11140.1113
	+ 2 0.957016 6.03668e-06
	+ 2 104.52 0.000542696
	+---------------- Step 1160000 ----- CPU = 11075.0386 (sec) ----------------
	+TotEng = -3249.9650 KinEng = 657.5601 Temp = 304.6931
	+PotEng = -3907.5250 E_bond = 0.1089 E_angle = 1.1880
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8865
	+E_coul = 27096.1758 E_long = -31737.8841 Press = 151.1466
	+Volume = 11004.2712
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 0.957031 5.59817e-06
	- 2 104.52 0.000458284
	----------------- Step 1165000 ----- CPU = 8546.0740 (sec) ----------------
	-TotEng = -3297.4254 KinEng = 671.9721 Temp = 311.3711
	-PotEng = -3969.3975 E_bond = 0.0942 E_angle = 1.1778
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.5009
	-E_coul = 26972.3860 E_long = -31754.5564 Press = 1718.6313
	-Volume = 10756.0974
	+ 2 0.956963 6.60872e-06
	+ 2 104.52 0.000451014
	+---------------- Step 1165000 ----- CPU = 11123.4147 (sec) ----------------
	+TotEng = -3272.0921 KinEng = 654.6281 Temp = 303.3345
	+PotEng = -3926.7201 E_bond = 0.9843 E_angle = 4.0243
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4613
	+E_coul = 27109.8255 E_long = -31738.0156 Press = -653.4151
	+Volume = 10932.6713
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 0.957042 1.24791e-05
	- 2 104.52 0.000874564
	----------------- Step 1170000 ----- CPU = 8582.3066 (sec) ----------------
	-TotEng = -3252.7668 KinEng = 633.2371 Temp = 293.4226
	-PotEng = -3886.0039 E_bond = 0.0583 E_angle = 1.7874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5340
	-E_coul = 27177.5697 E_long = -31755.9533 Press = -894.4138
	-Volume = 11268.4022
	+ 2 0.956986 5.80098e-06
	+ 2 104.52 0.000405004
	+---------------- Step 1170000 ----- CPU = 11172.1001 (sec) ----------------
	+TotEng = -3274.4197 KinEng = 663.9226 Temp = 307.6413
	+PotEng = -3938.3423 E_bond = 0.2220 E_angle = 1.3248
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.8312
	+E_coul = 27107.5080 E_long = -31737.2282 Press = -955.2742
	+Volume = 11085.6621
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 0.956968 5.96506e-06
	- 2 104.52 0.000441192
	----------------- Step 1175000 ----- CPU = 8618.6440 (sec) ----------------
	-TotEng = -3356.6759 KinEng = 638.3639 Temp = 295.7981
	-PotEng = -3995.0398 E_bond = 1.1524 E_angle = 0.4782
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.5102
	-E_coul = 26994.9913 E_long = -31753.1719 Press = 36.5095
	-Volume = 10830.2223
	+ 2 0.956982 1.01851e-05
	+ 2 104.52 0.000682708
	+---------------- Step 1175000 ----- CPU = 11220.3306 (sec) ----------------
	+TotEng = -3345.8520 KinEng = 654.4669 Temp = 303.2598
	+PotEng = -4000.3190 E_bond = 0.0864 E_angle = 2.0804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2086
	+E_coul = 27021.8144 E_long = -31740.5088 Press = -1003.0814
	+Volume = 10979.4045
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 0.95699 4.4425e-06
	- 2 104.52 0.000378758
	----------------- Step 1180000 ----- CPU = 8655.5168 (sec) ----------------
	-TotEng = -3216.2760 KinEng = 665.1279 Temp = 308.1998
	-PotEng = -3881.4039 E_bond = 0.1968 E_angle = 2.4721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0578
	-E_coul = 27145.3824 E_long = -31751.5131 Press = -28.6881
	-Volume = 11067.6743
	+ 2 0.95694 5.48094e-06
	+ 2 104.52 0.000569811
	+---------------- Step 1180000 ----- CPU = 11268.6472 (sec) ----------------
	+TotEng = -3309.7615 KinEng = 651.0513 Temp = 301.6771
	+PotEng = -3960.8127 E_bond = 0.4957 E_angle = 0.8207
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2445
	+E_coul = 27064.8381 E_long = -31738.2117 Press = -470.7921
	+Volume = 10989.5921
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 0.956949 5.31091e-06
	- 2 104.52 0.000443677
	----------------- Step 1185000 ----- CPU = 8692.0143 (sec) ----------------
	-TotEng = -3260.8429 KinEng = 627.0952 Temp = 290.5766
	-PotEng = -3887.9381 E_bond = 0.5004 E_angle = 0.2851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.9297
	-E_coul = 27202.3579 E_long = -31752.0112 Press = -1597.5599
	-Volume = 11148.7922
	+ 2 0.956941 6.88083e-06
	+ 2 104.52 0.00043724
	+---------------- Step 1185000 ----- CPU = 11317.1239 (sec) ----------------
	+TotEng = -3307.1944 KinEng = 634.0869 Temp = 293.8163
	+PotEng = -3941.2813 E_bond = 0.0365 E_angle = 2.0891
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2499
	+E_coul = 27089.1205 E_long = -31739.7772 Press = -899.3758
	+Volume = 11157.8954
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 0.957001 6.96158e-06
	- 2 104.52 0.000796235
	----------------- Step 1190000 ----- CPU = 8729.1550 (sec) ----------------
	-TotEng = -3336.3734 KinEng = 630.3569 Temp = 292.0880
	-PotEng = -3966.7303 E_bond = 0.3754 E_angle = 1.4974
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7517
	-E_coul = 27049.7844 E_long = -31751.1392 Press = -696.2492
	-Volume = 11053.5998
	+ 2 0.957002 9.49271e-06
	+ 2 104.52 0.000891995
	+---------------- Step 1190000 ----- CPU = 11365.2930 (sec) ----------------
	+TotEng = -3276.1521 KinEng = 652.9417 Temp = 302.5530
	+PotEng = -3929.0938 E_bond = 0.8785 E_angle = 2.7897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.7540
	+E_coul = 27002.5092 E_long = -31737.0252 Press = 1640.7134
	+Volume = 10729.1626
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 0.957011 7.46919e-06
	- 2 104.52 0.000495509
	----------------- Step 1195000 ----- CPU = 8765.8587 (sec) ----------------
	-TotEng = -3264.9246 KinEng = 620.9726 Temp = 287.7395
	-PotEng = -3885.8972 E_bond = 0.0789 E_angle = 1.1235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.9573
	-E_coul = 27179.4719 E_long = -31751.5287 Press = -465.1133
	-Volume = 11080.7586
	+ 2 0.956995 1.29384e-05
	+ 2 104.52 0.00066118
	+---------------- Step 1195000 ----- CPU = 11414.1602 (sec) ----------------
	+TotEng = -3319.8349 KinEng = 631.8329 Temp = 292.7719
	+PotEng = -3951.6678 E_bond = 0.1952 E_angle = 1.7831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.1070
	+E_coul = 27082.4010 E_long = -31739.1541 Press = -599.7330
	+Volume = 10820.6752
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 0.957003 8.21219e-06
	- 2 104.52 0.000483773
	----------------- Step 1200000 ----- CPU = 8802.4674 (sec) ----------------
	-TotEng = -3407.9494 KinEng = 597.5375 Temp = 276.8805
	-PotEng = -4005.4870 E_bond = 0.0919 E_angle = 0.5185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4448
	-E_coul = 27020.5712 E_long = -31759.1134 Press = -191.0277
	-Volume = 10718.0959
	+ 2 0.957011 5.48293e-06
	+ 2 104.52 0.000559379
	+---------------- Step 1200000 ----- CPU = 11462.9940 (sec) ----------------
	+TotEng = -3246.8387 KinEng = 664.0449 Temp = 307.6979
	+PotEng = -3910.8836 E_bond = 0.8862 E_angle = 2.4013
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.5724
	+E_coul = 27138.8269 E_long = -31735.5705 Press = -855.2404
	+Volume = 10886.5672
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 0.956987 6.59369e-06
	- 2 104.52 0.000554426
	----------------- Step 1205000 ----- CPU = 8840.6603 (sec) ----------------
	-TotEng = -3240.1976 KinEng = 673.2876 Temp = 311.9807
	-PotEng = -3913.4852 E_bond = 0.3966 E_angle = 2.1352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 833.2230
	-E_coul = 27004.7406 E_long = -31753.9805 Press = 2579.5975
	-Volume = 10801.5902
	+ 2 0.957018 9.45038e-06
	+ 2 104.52 0.00056812
	+---------------- Step 1205000 ----- CPU = 11511.6988 (sec) ----------------
	+TotEng = -3313.2037 KinEng = 637.1189 Temp = 295.2213
	+PotEng = -3950.3226 E_bond = 0.4638 E_angle = 5.1559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2628
	+E_coul = 27008.0541 E_long = -31737.2592 Press = 344.8128
	+Volume = 11208.5607
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 0.956933 1.00898e-05
	- 2 104.52 0.000647526
	----------------- Step 1210000 ----- CPU = 8877.3801 (sec) ----------------
	-TotEng = -3249.6660 KinEng = 683.5307 Temp = 316.7271
	-PotEng = -3933.1968 E_bond = 1.5213 E_angle = 2.1152
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6221
	-E_coul = 27076.7927 E_long = -31754.2480 Press = -126.6806
	-Volume = 11029.0081
	+ 2 0.957018 5.34461e-06
	+ 2 104.52 0.000654333
	+---------------- Step 1210000 ----- CPU = 11559.6628 (sec) ----------------
	+TotEng = -3339.6906 KinEng = 627.4790 Temp = 290.7544
	+PotEng = -3967.1696 E_bond = 0.5405 E_angle = 2.9424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.5438
	+E_coul = 27041.0136 E_long = -31737.2099 Press = -297.9416
	+Volume = 11059.2455
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 0.956998 1.23432e-05
	- 2 104.52 0.000879943
	----------------- Step 1215000 ----- CPU = 8914.5367 (sec) ----------------
	-TotEng = -3353.2063 KinEng = 602.4668 Temp = 279.1646
	-PotEng = -3955.6731 E_bond = 0.9316 E_angle = 2.0851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0385
	-E_coul = 27070.2796 E_long = -31753.0079 Press = -938.3396
	-Volume = 11172.0333
	+ 2 0.957 6.08372e-06
	+ 2 104.52 0.000506682
	+---------------- Step 1215000 ----- CPU = 11608.4263 (sec) ----------------
	+TotEng = -3286.6485 KinEng = 627.2035 Temp = 290.6268
	+PotEng = -3913.8520 E_bond = 0.1675 E_angle = 3.3737
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1498
	+E_coul = 27090.2508 E_long = -31735.7937 Press = -96.9829
	+Volume = 10997.8293
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 0.956987 4.57605e-06
	- 2 104.52 0.000389575
	----------------- Step 1220000 ----- CPU = 8950.8896 (sec) ----------------
	-TotEng = -3298.2266 KinEng = 632.6438 Temp = 293.1476
	-PotEng = -3930.8704 E_bond = 1.4122 E_angle = 1.5780
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.8851
	-E_coul = 27073.3148 E_long = -31755.0605 Press = 41.8388
	-Volume = 10940.3025
	+ 2 0.957009 1.7927e-05
	+ 2 104.52 0.00199647
	+---------------- Step 1220000 ----- CPU = 11656.2236 (sec) ----------------
	+TotEng = -3289.6663 KinEng = 651.4207 Temp = 301.8483
	+PotEng = -3941.0870 E_bond = 0.0787 E_angle = 6.7381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.3181
	+E_coul = 27078.6698 E_long = -31736.8918 Press = -273.6904
	+Volume = 10868.1573
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 0.956976 7.82026e-06
	- 2 104.52 0.000552707
	----------------- Step 1225000 ----- CPU = 8987.8066 (sec) ----------------
	-TotEng = -3329.5779 KinEng = 653.2188 Temp = 302.6815
	-PotEng = -3982.7967 E_bond = 0.4127 E_angle = 0.3719
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6218
	-E_coul = 27003.0139 E_long = -31754.2170 Press = 190.0067
	-Volume = 10897.5663
	+ 2 0.957063 1.13324e-05
	+ 2 104.52 0.00108244
	+---------------- Step 1225000 ----- CPU = 11705.2640 (sec) ----------------
	+TotEng = -3261.6443 KinEng = 644.3122 Temp = 298.5544
	+PotEng = -3905.9565 E_bond = 0.0861 E_angle = 0.5460
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.7028
	+E_coul = 27111.3896 E_long = -31735.6811 Press = -299.2590
	+Volume = 11099.2593
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 0.956996 7.62989e-06
	- 2 104.52 0.000583377
	----------------- Step 1230000 ----- CPU = 9023.9657 (sec) ----------------
	-TotEng = -3253.5566 KinEng = 646.8550 Temp = 299.7326
	-PotEng = -3900.4115 E_bond = 0.1383 E_angle = 1.5039
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.2343
	-E_coul = 27187.4732 E_long = -31753.7613 Press = -1126.9666
	-Volume = 10936.5812
	+ 2 0.957054 1.08964e-05
	+ 2 104.52 0.000617789
	+---------------- Step 1230000 ----- CPU = 11753.9289 (sec) ----------------
	+TotEng = -3286.7602 KinEng = 656.8165 Temp = 304.3485
	+PotEng = -3943.5768 E_bond = 0.0244 E_angle = 4.8563
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1138
	+E_coul = 27025.1764 E_long = -31733.7478 Press = 331.2460
	+Volume = 11024.1902
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 0.957029 9.13399e-06
	- 2 104.52 0.000679658
	----------------- Step 1235000 ----- CPU = 9061.2096 (sec) ----------------
	-TotEng = -3331.9974 KinEng = 639.0371 Temp = 296.1101
	-PotEng = -3971.0345 E_bond = 0.5216 E_angle = 1.6443
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7843
	-E_coul = 27084.5053 E_long = -31756.4900 Press = -1283.2101
	-Volume = 11157.4114
	+ 2 0.957032 1.09662e-05
	+ 2 104.52 0.000802951
	+---------------- Step 1235000 ----- CPU = 11802.7817 (sec) ----------------
	+TotEng = -3317.5221 KinEng = 653.6539 Temp = 302.8831
	+PotEng = -3971.1760 E_bond = 0.4405 E_angle = 2.0427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.7388
	+E_coul = 26985.6598 E_long = -31738.0580 Press = 422.5987
	+Volume = 11031.7368
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 0.957058 7.08601e-06
	- 2 104.52 0.000443093
	----------------- Step 1240000 ----- CPU = 9098.2873 (sec) ----------------
	-TotEng = -3327.7423 KinEng = 663.7326 Temp = 307.5532
	-PotEng = -3991.4749 E_bond = 0.3317 E_angle = 1.5457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1825
	-E_coul = 26965.8394 E_long = -31753.3743 Press = 1264.5509
	-Volume = 10654.1693
	+ 2 0.95697 8.02493e-06
	+ 2 104.52 0.00060389
	+---------------- Step 1240000 ----- CPU = 11849.9601 (sec) ----------------
	+TotEng = -3228.7634 KinEng = 658.4874 Temp = 305.1228
	+PotEng = -3887.2508 E_bond = 1.1175 E_angle = 1.8414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1121
	+E_coul = 27125.1810 E_long = -31734.5027 Press = 141.4787
	+Volume = 11052.8826
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 0.957065 4.78823e-06
	- 2 104.52 0.00053402
	----------------- Step 1245000 ----- CPU = 9135.6346 (sec) ----------------
	-TotEng = -3339.2090 KinEng = 640.3552 Temp = 296.7209
	-PotEng = -3979.5642 E_bond = 1.0266 E_angle = 1.1308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6426
	-E_coul = 27033.5567 E_long = -31755.9209 Press = -404.7698
	-Volume = 10988.3259
	+ 2 0.957058 1.01788e-05
	+ 2 104.52 0.000835979
	+---------------- Step 1245000 ----- CPU = 11897.9598 (sec) ----------------
	+TotEng = -3239.9122 KinEng = 656.9254 Temp = 304.3990
	+PotEng = -3896.8377 E_bond = 1.3735 E_angle = 1.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1801
	+E_coul = 27127.8592 E_long = -31735.7772 Press = -511.3658
	+Volume = 11136.8428
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 0.957005 5.50998e-06
	- 2 104.52 0.000460915
	----------------- Step 1250000 ----- CPU = 9172.0559 (sec) ----------------
	-TotEng = -3261.7553 KinEng = 656.0438 Temp = 303.9905
	-PotEng = -3917.7991 E_bond = 0.1961 E_angle = 0.4084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9937
	-E_coul = 27102.9689 E_long = -31756.3662 Press = 490.3552
	-Volume = 10732.3733
	+ 2 0.956988 5.79261e-06
	+ 2 104.52 0.000518531
	+---------------- Step 1250000 ----- CPU = 11946.2625 (sec) ----------------
	+TotEng = -3287.1074 KinEng = 653.4080 Temp = 302.7691
	+PotEng = -3940.5153 E_bond = 0.3738 E_angle = 0.9564
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.0668
	+E_coul = 27073.9979 E_long = -31734.9103 Press = -32.9644
	+Volume = 10803.7804
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 0.95699 6.98524e-06
	- 2 104.52 0.000558519
	----------------- Step 1255000 ----- CPU = 9206.7718 (sec) ----------------
	-TotEng = -3351.1598 KinEng = 635.1857 Temp = 294.3255
	-PotEng = -3986.3455 E_bond = 0.1455 E_angle = 0.7381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.4915
	-E_coul = 27043.3013 E_long = -31756.0219 Press = -527.2702
	-Volume = 10880.8155
	+ 2 0.95705 5.59268e-06
	+ 2 104.52 0.000466059
	+---------------- Step 1255000 ----- CPU = 11991.6842 (sec) ----------------
	+TotEng = -3283.6270 KinEng = 656.3436 Temp = 304.1294
	+PotEng = -3939.9705 E_bond = 0.5153 E_angle = 2.1156
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2654
	+E_coul = 27033.5291 E_long = -31739.3959 Press = 313.3581
	+Volume = 10927.2470
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 0.95706 1.11545e-05
	- 2 104.52 0.000725988
	----------------- Step 1260000 ----- CPU = 9241.1664 (sec) ----------------
	-TotEng = -3238.3160 KinEng = 701.8838 Temp = 325.2313
	-PotEng = -3940.1998 E_bond = 0.4500 E_angle = 0.8931
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4708
	-E_coul = 27080.0943 E_long = -31753.1080 Press = 76.0465
	-Volume = 10907.3696
	+ 2 0.956963 6.06932e-06
	+ 2 104.52 0.00057979
	+---------------- Step 1260000 ----- CPU = 12036.7766 (sec) ----------------
	+TotEng = -3287.0916 KinEng = 649.2294 Temp = 300.8329
	+PotEng = -3936.3210 E_bond = 0.8098 E_angle = 1.3682
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0445
	+E_coul = 27090.5679 E_long = -31737.1114 Press = -487.0132
	+Volume = 10982.1288
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 0.956947 9.63636e-06
	- 2 104.52 0.000604336
	----------------- Step 1265000 ----- CPU = 9276.4289 (sec) ----------------
	-TotEng = -3323.2330 KinEng = 597.8121 Temp = 277.0077
	-PotEng = -3921.0451 E_bond = 0.5035 E_angle = 0.7033
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3113
	-E_coul = 27116.0626 E_long = -31755.6256 Press = -161.4859
	-Volume = 10993.4023
	+ 2 0.957027 1.46188e-05
	+ 2 104.52 0.00179072
	+---------------- Step 1265000 ----- CPU = 12083.0808 (sec) ----------------
	+TotEng = -3300.4602 KinEng = 662.3333 Temp = 306.9048
	+PotEng = -3962.7935 E_bond = 0.0462 E_angle = 1.5924
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9218
	+E_coul = 27032.4045 E_long = -31736.7585 Press = -128.5400
	+Volume = 10933.2709
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 0.957031 8.21312e-06
	- 2 104.52 0.000654863
	----------------- Step 1270000 ----- CPU = 9311.9152 (sec) ----------------
	-TotEng = -3316.3894 KinEng = 636.2758 Temp = 294.8306
	-PotEng = -3952.6653 E_bond = 0.6220 E_angle = 1.6105
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.5467
	-E_coul = 27033.7561 E_long = -31755.2006 Press = 603.4634
	-Volume = 10724.3446
	+ 2 0.957026 5.40867e-06
	+ 2 104.52 0.000436782
	+---------------- Step 1270000 ----- CPU = 12128.3354 (sec) ----------------
	+TotEng = -3255.9934 KinEng = 645.6657 Temp = 299.1816
	+PotEng = -3901.6591 E_bond = 0.0826 E_angle = 1.1587
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8011
	+E_coul = 27078.9933 E_long = -31734.6948 Press = 616.7928
	+Volume = 10902.2295
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 0.95701 1.75323e-05
	- 2 104.52 0.000923638
	----------------- Step 1275000 ----- CPU = 9347.1313 (sec) ----------------
	-TotEng = -3260.5148 KinEng = 671.9736 Temp = 311.3718
	-PotEng = -3932.4884 E_bond = 0.2868 E_angle = 0.6839
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6310
	-E_coul = 27130.9832 E_long = -31755.0734 Press = -922.5178
	-Volume = 11104.7194
	+ 2 0.95703 9.83282e-06
	+ 2 104.52 0.000909242
	+---------------- Step 1275000 ----- CPU = 12174.6969 (sec) ----------------
	+TotEng = -3286.4893 KinEng = 625.6483 Temp = 289.9062
	+PotEng = -3912.1376 E_bond = 0.3598 E_angle = 0.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6829
	+E_coul = 27080.2738 E_long = -31735.4123 Press = -296.1808
	+Volume = 11232.0891
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 0.95694 9.36825e-06
	- 2 104.52 0.000884785
	----------------- Step 1280000 ----- CPU = 9384.1927 (sec) ----------------
	-TotEng = -3308.7028 KinEng = 656.8870 Temp = 304.3812
	-PotEng = -3965.5898 E_bond = 0.1999 E_angle = 1.5935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4137
	-E_coul = 27093.2139 E_long = -31754.0108 Press = -1133.2948
	-Volume = 11025.5805
	+ 2 0.957007 6.8669e-06
	+ 2 104.52 0.00054498
	+---------------- Step 1280000 ----- CPU = 12222.6418 (sec) ----------------
	+TotEng = -3186.7817 KinEng = 673.6082 Temp = 312.1293
	+PotEng = -3860.3900 E_bond = 0.1518 E_angle = 0.8917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2528
	+E_coul = 27165.6153 E_long = -31736.3015 Press = 103.9252
	+Volume = 11057.1374
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 0.957042 5.30086e-06
	- 2 104.52 0.000519543
	----------------- Step 1285000 ----- CPU = 9420.5641 (sec) ----------------
	-TotEng = -3299.0333 KinEng = 654.3056 Temp = 303.1850
	-PotEng = -3953.3389 E_bond = 0.1229 E_angle = 1.3466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0785
	-E_coul = 27087.4311 E_long = -31753.3181 Press = -876.9755
	-Volume = 11166.2898
	+ 2 0.957024 7.01771e-06
	+ 2 104.52 0.000412726
	+---------------- Step 1285000 ----- CPU = 12270.1361 (sec) ----------------
	+TotEng = -3295.6868 KinEng = 649.2271 Temp = 300.8318
	+PotEng = -3944.9139 E_bond = 0.5022 E_angle = 0.6982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9881
	+E_coul = 27059.5065 E_long = -31739.6088 Press = 397.3496
	+Volume = 10724.9517
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 0.957009 9.66136e-06
	- 2 104.52 0.00105301
	----------------- Step 1290000 ----- CPU = 9457.4245 (sec) ----------------
	-TotEng = -3219.1934 KinEng = 678.3657 Temp = 314.3337
	-PotEng = -3897.5591 E_bond = 0.4162 E_angle = 1.2199
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.8906
	-E_coul = 27161.6347 E_long = -31751.7204 Press = -293.4389
	-Volume = 11003.5521
	+ 2 0.957013 1.16119e-05
	+ 2 104.52 0.000653249
	+---------------- Step 1290000 ----- CPU = 12317.4759 (sec) ----------------
	+TotEng = -3261.1579 KinEng = 684.7024 Temp = 317.2700
	+PotEng = -3945.8603 E_bond = 0.2932 E_angle = 1.6049
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3414
	+E_coul = 27010.8780 E_long = -31735.9777 Press = 785.9173
	+Volume = 10942.7850
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 0.957044 1.65216e-05
	- 2 104.52 0.00127567
	----------------- Step 1295000 ----- CPU = 9493.8781 (sec) ----------------
	-TotEng = -3318.8982 KinEng = 645.3185 Temp = 299.0207
	-PotEng = -3964.2166 E_bond = 0.1898 E_angle = 1.5525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6830
	-E_coul = 27035.6913 E_long = -31755.3333 Press = 296.1350
	-Volume = 10987.8638
	+ 2 0.956995 9.92786e-06
	+ 2 104.52 0.00082956
	+---------------- Step 1295000 ----- CPU = 12366.0179 (sec) ----------------
	+TotEng = -3301.5213 KinEng = 635.6052 Temp = 294.5198
	+PotEng = -3937.1265 E_bond = 0.2825 E_angle = 1.1781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.8307
	+E_coul = 27030.4522 E_long = -31736.8700 Press = 678.8833
	+Volume = 10943.2692
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 0.957061 1.08888e-05
	- 2 104.52 0.000763644
	----------------- Step 1300000 ----- CPU = 9530.8470 (sec) ----------------
	-TotEng = -3291.5842 KinEng = 668.2788 Temp = 309.6598
	-PotEng = -3959.8629 E_bond = 0.0172 E_angle = 0.6696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0466
	-E_coul = 27074.9677 E_long = -31756.5640 Press = -524.0952
	-Volume = 11038.5841
	+ 2 0.956973 4.6874e-06
	+ 2 104.52 0.000436941
	+---------------- Step 1300000 ----- CPU = 12412.9328 (sec) ----------------
	+TotEng = -3312.1278 KinEng = 636.3948 Temp = 294.8857
	+PotEng = -3948.5226 E_bond = 0.3675 E_angle = 1.0764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9142
	+E_coul = 27062.9031 E_long = -31733.7837 Press = -411.1210
	+Volume = 11117.9012
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 0.957009 1.50464e-05
	- 2 104.52 0.00145147
	----------------- Step 1305000 ----- CPU = 9567.5342 (sec) ----------------
	-TotEng = -3290.4713 KinEng = 668.2814 Temp = 309.6610
	-PotEng = -3958.7527 E_bond = 0.1041 E_angle = 0.8685
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6943
	-E_coul = 27017.7996 E_long = -31755.2192 Press = 968.7499
	-Volume = 10719.2296
	+ 2 0.956991 4.92693e-06
	+ 2 104.52 0.000348076
	+---------------- Step 1305000 ----- CPU = 12459.2676 (sec) ----------------
	+TotEng = -3203.6965 KinEng = 664.9648 Temp = 308.1242
	+PotEng = -3868.6613 E_bond = 0.0981 E_angle = 3.0435
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8332
	+E_coul = 27116.6250 E_long = -31735.2611 Press = 944.9614
	+Volume = 10939.3429
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 0.95697 1.19517e-05
	- 2 104.52 0.000780931
	----------------- Step 1310000 ----- CPU = 9604.9659 (sec) ----------------
	-TotEng = -3286.6720 KinEng = 617.9685 Temp = 286.3475
	-PotEng = -3904.6404 E_bond = 0.5159 E_angle = 1.1439
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6695
	-E_coul = 27108.4226 E_long = -31753.3922 Press = 368.7203
	-Volume = 10929.7063
	+ 2 0.956953 6.42255e-06
	+ 2 104.52 0.000533813
	+---------------- Step 1310000 ----- CPU = 12507.8334 (sec) ----------------
	+TotEng = -3304.5931 KinEng = 633.1924 Temp = 293.4018
	+PotEng = -3937.7854 E_bond = 0.1435 E_angle = 1.6302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8819
	+E_coul = 27114.5940 E_long = -31738.0350 Press = -1067.7026
	+Volume = 10938.2340
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 0.957037 6.66116e-06
	- 2 104.52 0.00046904
	----------------- Step 1315000 ----- CPU = 9641.7914 (sec) ----------------
	-TotEng = -3304.0291 KinEng = 657.8211 Temp = 304.8140
	-PotEng = -3961.8502 E_bond = 0.3217 E_angle = 1.8142
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9527
	-E_coul = 27011.0060 E_long = -31753.9449 Press = 388.6480
	-Volume = 11090.0446
	+ 2 0.956971 6.79866e-06
	+ 2 104.52 0.000572809
	+---------------- Step 1315000 ----- CPU = 12556.3779 (sec) ----------------
	+TotEng = -3304.0968 KinEng = 638.4136 Temp = 295.8212
	+PotEng = -3942.5104 E_bond = 0.3159 E_angle = 2.0314
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2343
	+E_coul = 27067.5424 E_long = -31738.6343 Press = -70.0525
	+Volume = 10725.1472
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 0.957022 5.24744e-06
	- 2 104.52 0.000425063
	----------------- Step 1320000 ----- CPU = 9678.4340 (sec) ----------------
	-TotEng = -3319.7311 KinEng = 638.8894 Temp = 296.0416
	-PotEng = -3958.6205 E_bond = 0.3966 E_angle = 2.3494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1194
	-E_coul = 27063.1089 E_long = -31751.5947 Press = -895.0564
	-Volume = 11272.1172
	+ 2 0.957051 4.69868e-06
	+ 2 104.52 0.000373764
	+---------------- Step 1320000 ----- CPU = 12604.2274 (sec) ----------------
	+TotEng = -3233.7934 KinEng = 666.5595 Temp = 308.8631
	+PotEng = -3900.3529 E_bond = 0.1270 E_angle = 1.6654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7367
	+E_coul = 27088.4849 E_long = -31733.3669 Press = 581.7822
	+Volume = 10880.1362
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 0.956993 6.28282e-06
	- 2 104.52 0.000492955
	----------------- Step 1325000 ----- CPU = 9714.7705 (sec) ----------------
	-TotEng = -3235.7489 KinEng = 631.9993 Temp = 292.8490
	-PotEng = -3867.7481 E_bond = 0.3749 E_angle = 1.7906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7900
	-E_coul = 27187.4343 E_long = -31754.1381 Press = -429.5858
	-Volume = 11289.7035
	+ 2 0.956938 5.92419e-06
	+ 2 104.52 0.000416431
	+---------------- Step 1325000 ----- CPU = 12651.7056 (sec) ----------------
	+TotEng = -3290.8275 KinEng = 661.3857 Temp = 306.4657
	+PotEng = -3952.2133 E_bond = 0.0714 E_angle = 2.5742
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.3277
	+E_coul = 27049.1480 E_long = -31735.3345 Press = -507.0047
	+Volume = 11141.2945
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 0.957016 8.57828e-06
	- 2 104.52 0.000848767
	----------------- Step 1330000 ----- CPU = 9751.6121 (sec) ----------------
	-TotEng = -3293.3882 KinEng = 641.4460 Temp = 297.2263
	-PotEng = -3934.8343 E_bond = 0.4891 E_angle = 2.5970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0542
	-E_coul = 27027.8523 E_long = -31755.8268 Press = 915.4918
	-Volume = 11068.9075
	+ 2 0.957057 7.78262e-06
	+ 2 104.52 0.00069289
	+---------------- Step 1330000 ----- CPU = 12699.9192 (sec) ----------------
	+TotEng = -3290.8977 KinEng = 650.0659 Temp = 301.2205
	+PotEng = -3940.9637 E_bond = 0.4070 E_angle = 1.2804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6176
	+E_coul = 27063.5953 E_long = -31739.8640 Press = -122.5377
	+Volume = 11148.0452
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 0.957038 7.11791e-06
	- 2 104.52 0.000505601
	----------------- Step 1335000 ----- CPU = 9788.7072 (sec) ----------------
	-TotEng = -3296.3729 KinEng = 688.1729 Temp = 318.8781
	-PotEng = -3984.5459 E_bond = 1.4428 E_angle = 0.6803
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.9856
	-E_coul = 26986.0591 E_long = -31757.7137 Press = 464.0345
	-Volume = 10801.8815
	+ 2 0.956978 5.74875e-06
	+ 2 104.52 0.00054468
	+---------------- Step 1335000 ----- CPU = 12748.2232 (sec) ----------------
	+TotEng = -3299.6396 KinEng = 622.6136 Temp = 288.4999
	+PotEng = -3922.2532 E_bond = 1.9563 E_angle = 0.9005
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.7451
	+E_coul = 27093.3741 E_long = -31739.2291 Press = -459.5349
	+Volume = 11263.4825
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 0.957005 5.53234e-06
	- 2 104.52 0.000493788
	----------------- Step 1340000 ----- CPU = 9826.2704 (sec) ----------------
	-TotEng = -3305.0708 KinEng = 645.4547 Temp = 299.0838
	-PotEng = -3950.5255 E_bond = 0.1656 E_angle = 0.8413
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7567
	-E_coul = 27068.9575 E_long = -31754.2466 Press = 50.4153
	-Volume = 11024.3821
	+ 2 0.957025 8.93664e-06
	+ 2 104.52 0.000726453
	+---------------- Step 1340000 ----- CPU = 12796.8419 (sec) ----------------
	+TotEng = -3250.4197 KinEng = 688.3515 Temp = 318.9609
	+PotEng = -3938.7712 E_bond = 0.4072 E_angle = 2.5800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9783
	+E_coul = 27108.7110 E_long = -31738.4477 Press = -1363.7471
	+Volume = 11256.3313
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 0.957006 5.31372e-06
	- 2 104.52 0.000373056
	----------------- Step 1345000 ----- CPU = 9863.7571 (sec) ----------------
	-TotEng = -3315.9104 KinEng = 641.9061 Temp = 297.4395
	-PotEng = -3957.8165 E_bond = 0.0898 E_angle = 1.3459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5360
	-E_coul = 27055.7790 E_long = -31752.5671 Press = -227.1799
	-Volume = 11133.1074
	+ 2 0.957012 6.19211e-06
	+ 2 104.52 0.000440176
	+---------------- Step 1345000 ----- CPU = 12845.2727 (sec) ----------------
	+TotEng = -3332.4424 KinEng = 652.6190 Temp = 302.4035
	+PotEng = -3985.0615 E_bond = 0.4603 E_angle = 2.0298
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8998
	+E_coul = 26981.8181 E_long = -31736.2693 Press = 402.7150
	+Volume = 10722.9487
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 0.956992 8.7239e-06
	- 2 104.52 0.000782443
	----------------- Step 1350000 ----- CPU = 9899.7712 (sec) ----------------
	-TotEng = -3348.4747 KinEng = 639.6404 Temp = 296.3896
	-PotEng = -3988.1151 E_bond = 0.5933 E_angle = 2.1189
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7337
	-E_coul = 27014.3470 E_long = -31754.9080 Press = -121.9562
	-Volume = 10942.8586
	+ 2 0.957001 5.8236e-06
	+ 2 104.52 0.000570457
	+---------------- Step 1350000 ----- CPU = 12893.0763 (sec) ----------------
	+TotEng = -3368.3559 KinEng = 654.5327 Temp = 303.2903
	+PotEng = -4022.8886 E_bond = 0.1210 E_angle = 0.7363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.6452
	+E_coul = 26932.6940 E_long = -31739.0851 Press = 401.5467
	+Volume = 10814.6954
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 0.956989 5.58101e-06
	- 2 104.52 0.000488496
	----------------- Step 1355000 ----- CPU = 9936.7343 (sec) ----------------
	-TotEng = -3338.2670 KinEng = 625.1111 Temp = 289.6572
	-PotEng = -3963.3781 E_bond = 0.4736 E_angle = 2.4057
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.7516
	-E_coul = 27015.4001 E_long = -31752.4090 Press = 210.8906
	-Volume = 10987.1266
	+ 2 0.956981 5.96231e-06
	+ 2 104.52 0.000477959
	+---------------- Step 1355000 ----- CPU = 12941.7398 (sec) ----------------
	+TotEng = -3318.4703 KinEng = 641.1855 Temp = 297.1056
	+PotEng = -3959.6559 E_bond = 0.2376 E_angle = 1.4398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6849
	+E_coul = 27046.9763 E_long = -31739.9945 Press = -70.6587
	+Volume = 10840.4073
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 0.956973 6.43221e-06
	- 2 104.52 0.000415847
	----------------- Step 1360000 ----- CPU = 9973.8352 (sec) ----------------
	-TotEng = -3337.5568 KinEng = 649.9425 Temp = 301.1633
	-PotEng = -3987.4993 E_bond = 1.5972 E_angle = 3.0874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0165
	-E_coul = 27014.7450 E_long = -31756.9454 Press = -147.9478
	-Volume = 11005.6379
	+ 2 0.957014 4.88977e-06
	+ 2 104.52 0.000490157
	+---------------- Step 1360000 ----- CPU = 12988.9575 (sec) ----------------
	+TotEng = -3349.3212 KinEng = 653.6632 Temp = 302.8874
	+PotEng = -4002.9844 E_bond = 0.1249 E_angle = 1.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1816
	+E_coul = 27018.1020 E_long = -31735.4078 Press = -1124.7608
	+Volume = 11000.7866
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 0.956978 6.2284e-06
	- 2 104.52 0.000609831
	----------------- Step 1365000 ----- CPU = 10011.1646 (sec) ----------------
	-TotEng = -3292.6780 KinEng = 681.7546 Temp = 315.9041
	-PotEng = -3974.4326 E_bond = 2.0712 E_angle = 1.0243
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0958
	-E_coul = 26999.5843 E_long = -31754.2082 Press = 1011.8144
	-Volume = 10771.2427
	+ 2 0.95697 7.64255e-06
	+ 2 104.52 0.000478675
	+---------------- Step 1365000 ----- CPU = 13036.8774 (sec) ----------------
	+TotEng = -3307.1284 KinEng = 620.5934 Temp = 287.5638
	+PotEng = -3927.7218 E_bond = 0.4276 E_angle = 0.5276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.3289
	+E_coul = 27083.7648 E_long = -31734.7707 Press = -17.4480
	+Volume = 10929.4034
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 0.956992 9.8289e-06
	- 2 104.52 0.000615702
	----------------- Step 1370000 ----- CPU = 10048.7724 (sec) ----------------
	-TotEng = -3302.5821 KinEng = 626.4992 Temp = 290.3004
	-PotEng = -3929.0813 E_bond = 0.2064 E_angle = 3.9737
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5971
	-E_coul = 27068.2707 E_long = -31756.1292 Press = 623.7183
	-Volume = 10926.4614
	+ 2 0.957042 5.41851e-06
	+ 2 104.52 0.000533204
	+---------------- Step 1370000 ----- CPU = 13083.8729 (sec) ----------------
	+TotEng = -3309.4477 KinEng = 658.7214 Temp = 305.2312
	+PotEng = -3968.1691 E_bond = 0.3233 E_angle = 1.8518
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.1102
	+E_coul = 26975.3479 E_long = -31738.8024 Press = 848.6397
	+Volume = 11032.9057
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 0.957038 5.11262e-06
	- 2 104.52 0.00055952
	----------------- Step 1375000 ----- CPU = 10086.4875 (sec) ----------------
	-TotEng = -3324.6149 KinEng = 666.5801 Temp = 308.8727
	-PotEng = -3991.1950 E_bond = 0.4685 E_angle = 3.9966
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1790
	-E_coul = 27005.3620 E_long = -31754.2012 Press = -69.2651
	-Volume = 10956.7564
	+ 2 0.956989 7.11901e-06
	+ 2 104.52 0.000499433
	+---------------- Step 1375000 ----- CPU = 13132.1405 (sec) ----------------
	+TotEng = -3344.4045 KinEng = 632.2360 Temp = 292.9587
	+PotEng = -3976.6406 E_bond = 0.2109 E_angle = 1.2120
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.6334
	+E_coul = 27019.9048 E_long = -31738.6016 Press = -82.3428
	+Volume = 10846.9960
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 0.95699 7.39479e-06
	- 2 104.52 0.000736214
	----------------- Step 1380000 ----- CPU = 10121.4949 (sec) ----------------
	-TotEng = -3280.8406 KinEng = 675.8348 Temp = 313.1610
	-PotEng = -3956.6753 E_bond = 0.6437 E_angle = 1.2730
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6481
	-E_coul = 27043.5746 E_long = -31752.8148 Press = 6.0108
	-Volume = 11075.9009
	+ 2 0.956968 4.38697e-06
	+ 2 104.52 0.000458355
	+---------------- Step 1380000 ----- CPU = 13178.5940 (sec) ----------------
	+TotEng = -3296.4793 KinEng = 657.6559 Temp = 304.7375
	+PotEng = -3954.1352 E_bond = 0.1577 E_angle = 1.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.9400
	+E_coul = 26984.6966 E_long = -31738.2980 Press = 953.6416
	+Volume = 11018.1428
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 0.957013 5.09841e-06
	- 2 104.52 0.000417195
	----------------- Step 1385000 ----- CPU = 10156.7358 (sec) ----------------
	-TotEng = -3256.8729 KinEng = 652.0513 Temp = 302.1405
	-PotEng = -3908.9242 E_bond = 1.4912 E_angle = 1.5023
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.1036
	-E_coul = 27118.0927 E_long = -31756.1140 Press = -94.9945
	-Volume = 11030.4126
	+ 2 0.957003 9.66672e-06
	+ 2 104.52 0.000478762
	+---------------- Step 1385000 ----- CPU = 13223.9906 (sec) ----------------
	+TotEng = -3218.5456 KinEng = 656.9172 Temp = 304.3952
	+PotEng = -3875.4629 E_bond = 0.1572 E_angle = 1.1254
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2636
	+E_coul = 27168.5572 E_long = -31735.5662 Press = -96.4439
	+Volume = 10812.3981
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 0.957027 4.99921e-06
	- 2 104.52 0.000367656
	----------------- Step 1390000 ----- CPU = 10192.0758 (sec) ----------------
	-TotEng = -3311.8272 KinEng = 670.0777 Temp = 310.4934
	-PotEng = -3981.9049 E_bond = 0.2277 E_angle = 0.3588
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5666
	-E_coul = 27078.9123 E_long = -31750.9704 Press = -1477.6819
	-Volume = 11101.1676
	+ 2 0.957002 5.43526e-06
	+ 2 104.52 0.000390601
	+---------------- Step 1390000 ----- CPU = 13269.6185 (sec) ----------------
	+TotEng = -3313.1534 KinEng = 633.5667 Temp = 293.5753
	+PotEng = -3946.7201 E_bond = 0.1850 E_angle = 0.5479
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9859
	+E_coul = 27061.1065 E_long = -31737.5454 Press = -633.9647
	+Volume = 11205.8296
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 0.95701 1.86116e-05
	- 2 104.52 0.0013889
	----------------- Step 1395000 ----- CPU = 10227.6254 (sec) ----------------
	-TotEng = -3310.0037 KinEng = 648.7101 Temp = 300.5923
	-PotEng = -3958.7139 E_bond = 1.4034 E_angle = 1.2211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2064
	-E_coul = 27040.7273 E_long = -31756.2720 Press = 567.4171
	-Volume = 10573.3032
	+ 2 0.957025 7.50791e-06
	+ 2 104.52 0.000713995
	+---------------- Step 1395000 ----- CPU = 13315.0864 (sec) ----------------
	+TotEng = -3311.3395 KinEng = 634.6066 Temp = 294.0571
	+PotEng = -3945.9461 E_bond = 0.1681 E_angle = 0.5869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5119
	+E_coul = 27024.4968 E_long = -31735.7096 Press = 258.4176
	+Volume = 11045.7264
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 0.957044 5.52344e-06
	- 2 104.52 0.000541324
	----------------- Step 1400000 ----- CPU = 10262.3438 (sec) ----------------
	-TotEng = -3308.0695 KinEng = 656.0068 Temp = 303.9733
	-PotEng = -3964.0763 E_bond = 0.6848 E_angle = 1.8054
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.5517
	-E_coul = 27018.4788 E_long = -31756.5970 Press = 858.2829
	-Volume = 10772.6192
	+ 2 0.957018 9.77279e-06
	+ 2 104.52 0.000636464
	+---------------- Step 1400000 ----- CPU = 13359.8771 (sec) ----------------
	+TotEng = -3302.7137 KinEng = 667.4411 Temp = 309.2716
	+PotEng = -3970.1549 E_bond = 0.2731 E_angle = 0.8342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.6410
	+E_coul = 27006.0100 E_long = -31736.9131 Press = 80.7653
	+Volume = 11041.9762
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 0.956992 1.29523e-05
	- 2 104.52 0.00171102
	----------------- Step 1405000 ----- CPU = 10300.4579 (sec) ----------------
	-TotEng = -3265.7866 KinEng = 680.7157 Temp = 315.4227
	-PotEng = -3946.5024 E_bond = 0.0925 E_angle = 1.6211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3059
	-E_coul = 27065.3652 E_long = -31754.8871 Press = 87.7715
	-Volume = 10895.1386
	+ 2 0.957005 4.85648e-06
	+ 2 104.52 0.000418995
	+---------------- Step 1405000 ----- CPU = 13407.3845 (sec) ----------------
	+TotEng = -3292.1924 KinEng = 661.0606 Temp = 306.3151
	+PotEng = -3953.2530 E_bond = 0.1968 E_angle = 0.6300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6002
	+E_coul = 27064.6739 E_long = -31737.3539 Press = -682.4913
	+Volume = 11281.7489
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 0.956959 1.61611e-05
	- 2 104.52 0.00104171
	----------------- Step 1410000 ----- CPU = 10336.8802 (sec) ----------------
	-TotEng = -3286.6296 KinEng = 605.7618 Temp = 280.6914
	-PotEng = -3892.3914 E_bond = 1.4074 E_angle = 0.9334
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1582
	-E_coul = 27130.1503 E_long = -31753.0407 Press = -248.4827
	-Volume = 11122.4455
	+ 2 0.956992 1.14012e-05
	+ 2 104.52 0.000740056
	+---------------- Step 1410000 ----- CPU = 13455.8322 (sec) ----------------
	+TotEng = -3233.2021 KinEng = 658.4274 Temp = 305.0949
	+PotEng = -3891.6294 E_bond = 0.8599 E_angle = 1.1473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 651.6595
	+E_coul = 27191.9812 E_long = -31737.2773 Press = -1061.4164
	+Volume = 11039.2891
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 0.956962 9.67178e-06
	- 2 104.52 0.000560617
	----------------- Step 1415000 ----- CPU = 10374.5135 (sec) ----------------
	-TotEng = -3268.4502 KinEng = 650.8452 Temp = 301.5816
	-PotEng = -3919.2953 E_bond = 1.2752 E_angle = 0.8939
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2935
	-E_coul = 27074.8075 E_long = -31753.5656 Press = 678.4507
	-Volume = 11037.4099
	+ 2 0.957047 5.36912e-06
	+ 2 104.52 0.000483205
	+---------------- Step 1415000 ----- CPU = 13503.9258 (sec) ----------------
	+TotEng = -3313.6756 KinEng = 650.3953 Temp = 301.3731
	+PotEng = -3964.0709 E_bond = 0.3633 E_angle = 0.8596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6524
	+E_coul = 27045.3041 E_long = -31739.2503 Press = -331.8779
	+Volume = 11030.3637
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 0.956964 9.01472e-06
	- 2 104.52 0.000528824
	----------------- Step 1420000 ----- CPU = 10412.1057 (sec) ----------------
	-TotEng = -3265.0428 KinEng = 644.4780 Temp = 298.6312
	-PotEng = -3909.5208 E_bond = 1.1018 E_angle = 1.7776
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9316
	-E_coul = 27085.8644 E_long = -31753.1963 Press = 577.1056
	-Volume = 10898.9469
	+ 2 0.957015 5.63142e-06
	+ 2 104.52 0.000473091
	+---------------- Step 1420000 ----- CPU = 13551.8235 (sec) ----------------
	+TotEng = -3326.6484 KinEng = 636.0661 Temp = 294.7334
	+PotEng = -3962.7144 E_bond = 0.2477 E_angle = 0.3668
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4679
	+E_coul = 26964.1630 E_long = -31735.9598 Press = 1066.6678
	+Volume = 10908.9714
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 0.956978 8.02944e-06
	- 2 104.52 0.000756432
	----------------- Step 1425000 ----- CPU = 10448.8831 (sec) ----------------
	-TotEng = -3261.2158 KinEng = 652.3683 Temp = 302.2873
	-PotEng = -3913.5841 E_bond = 0.4789 E_angle = 0.9522
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.0895
	-E_coul = 27156.2981 E_long = -31751.4028 Press = -1157.3812
	-Volume = 11185.4957
	+ 2 0.957003 9.15187e-06
	+ 2 104.52 0.000690114
	+---------------- Step 1425000 ----- CPU = 13600.0057 (sec) ----------------
	+TotEng = -3303.6217 KinEng = 623.1803 Temp = 288.7625
	+PotEng = -3926.8020 E_bond = 0.0742 E_angle = 0.9278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8917
	+E_coul = 27048.6325 E_long = -31735.3281 Press = 361.0007
	+Volume = 11009.6731
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 0.95702 9.41022e-06
	- 2 104.52 0.000637517
	----------------- Step 1430000 ----- CPU = 10485.4905 (sec) ----------------
	-TotEng = -3299.0400 KinEng = 638.8119 Temp = 296.0058
	-PotEng = -3937.8520 E_bond = 0.3273 E_angle = 0.5644
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4626
	-E_coul = 27067.6247 E_long = -31758.8309 Press = 408.5648
	-Volume = 10994.6554
	+ 2 0.956994 1.66992e-05
	+ 2 104.52 0.00151708
	+---------------- Step 1430000 ----- CPU = 13647.3503 (sec) ----------------
	+TotEng = -3238.9994 KinEng = 652.6628 Temp = 302.4238
	+PotEng = -3891.6622 E_bond = 0.0588 E_angle = 0.8187
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.8114
	+E_coul = 27121.8820 E_long = -31734.2331 Press = 165.1523
	+Volume = 10940.1839
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 0.957004 1.0978e-05
	- 2 104.52 0.000678426
	----------------- Step 1435000 ----- CPU = 10522.2372 (sec) ----------------
	-TotEng = -3281.9345 KinEng = 658.5416 Temp = 305.1479
	-PotEng = -3940.4760 E_bond = 0.5321 E_angle = 0.8930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2585
	-E_coul = 27088.2358 E_long = -31756.3954 Press = -389.6955
	-Volume = 11025.5934
	+ 2 0.956991 5.23626e-06
	+ 2 104.52 0.000453108
	+---------------- Step 1435000 ----- CPU = 13694.8244 (sec) ----------------
	+TotEng = -3250.2357 KinEng = 658.5306 Temp = 305.1428
	+PotEng = -3908.7664 E_bond = 0.5187 E_angle = 0.4490
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6453
	+E_coul = 27119.6614 E_long = -31739.0407 Press = -306.7791
	+Volume = 11001.2438
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 0.956965 5.24168e-06
	- 2 104.52 0.000420114
	----------------- Step 1440000 ----- CPU = 10558.9649 (sec) ----------------
	-TotEng = -3268.7741 KinEng = 662.6549 Temp = 307.0538
	-PotEng = -3931.4290 E_bond = 0.0638 E_angle = 1.0056
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.3673
	-E_coul = 27049.2756 E_long = -31753.1414 Press = 1164.7258
	-Volume = 10768.3676
	+ 2 0.956978 1.30459e-05
	+ 2 104.52 0.000946905
	+---------------- Step 1440000 ----- CPU = 13742.0527 (sec) ----------------
	+TotEng = -3281.3915 KinEng = 675.5688 Temp = 313.0378
	+PotEng = -3956.9603 E_bond = 0.0845 E_angle = 1.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6577
	+E_coul = 27053.2852 E_long = -31737.1418 Press = -4.2625
	+Volume = 10879.2632
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 0.956998 4.7187e-06
	- 2 104.52 0.000375504
	----------------- Step 1445000 ----- CPU = 10596.0025 (sec) ----------------
	-TotEng = -3262.6685 KinEng = 665.7773 Temp = 308.5007
	-PotEng = -3928.4458 E_bond = 0.1096 E_angle = 1.1820
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7135
	-E_coul = 27109.1159 E_long = -31755.5668 Press = -70.3937
	-Volume = 10921.9228
	+ 2 0.956977 8.38314e-06
	+ 2 104.52 0.000620907
	+---------------- Step 1445000 ----- CPU = 13789.2415 (sec) ----------------
	+TotEng = -3344.5059 KinEng = 657.4369 Temp = 304.6360
	+PotEng = -4001.9427 E_bond = 0.2696 E_angle = 0.8423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6231
	+E_coul = 26952.1485 E_long = -31735.8263 Press = 497.0324
	+Volume = 10884.0260
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 0.95701 5.27998e-06
	- 2 104.52 0.000422518
	----------------- Step 1450000 ----- CPU = 10633.3520 (sec) ----------------
	-TotEng = -3326.0673 KinEng = 622.1171 Temp = 288.2699
	-PotEng = -3948.1843 E_bond = 0.6193 E_angle = 0.9881
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.9251
	-E_coul = 27029.6770 E_long = -31754.3938 Press = 872.6034
	-Volume = 11034.7807
	+ 2 0.956978 1.56448e-05
	+ 2 104.52 0.00165559
	+---------------- Step 1450000 ----- CPU = 13835.9529 (sec) ----------------
	+TotEng = -3262.0858 KinEng = 659.0849 Temp = 305.3996
	+PotEng = -3921.1707 E_bond = 0.4343 E_angle = 0.5333
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3453
	+E_coul = 27068.6977 E_long = -31735.1813 Press = 140.6861
	+Volume = 11107.8722
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 0.957012 5.6901e-06
	- 2 104.52 0.000439984
	----------------- Step 1455000 ----- CPU = 10669.7990 (sec) ----------------
	-TotEng = -3292.7015 KinEng = 681.0847 Temp = 315.5936
	-PotEng = -3973.7862 E_bond = 0.8228 E_angle = 1.2691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.0131
	-E_coul = 27052.1145 E_long = -31753.0057 Press = -362.5164
	-Volume = 10926.7470
	+ 2 0.956954 7.56904e-06
	+ 2 104.52 0.000430862
	+---------------- Step 1455000 ----- CPU = 13883.8890 (sec) ----------------
	+TotEng = -3244.4078 KinEng = 657.8620 Temp = 304.8330
	+PotEng = -3902.2699 E_bond = 0.2706 E_angle = 2.2282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2970
	+E_coul = 27098.5763 E_long = -31737.6420 Press = 308.4406
	+Volume = 10934.3812
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 0.957083 7.24041e-06
	- 2 104.52 0.000616276
	----------------- Step 1460000 ----- CPU = 10706.7501 (sec) ----------------
	-TotEng = -3272.2260 KinEng = 634.9521 Temp = 294.2172
	-PotEng = -3907.1780 E_bond = 0.2219 E_angle = 1.5503
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7960
	-E_coul = 27124.3712 E_long = -31755.1174 Press = 58.8402
	-Volume = 10914.1551
	+ 2 0.957067 6.95348e-06
	+ 2 104.52 0.000449485
	+---------------- Step 1460000 ----- CPU = 13931.6936 (sec) ----------------
	+TotEng = -3276.5457 KinEng = 664.9279 Temp = 308.1071
	+PotEng = -3941.4736 E_bond = 1.7731 E_angle = 2.5560
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.6263
	+E_coul = 26979.7734 E_long = -31736.2024 Press = 839.2719
	+Volume = 11140.1905
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 0.957016 1.08047e-05
	- 2 104.52 0.000858727
	----------------- Step 1465000 ----- CPU = 10744.9313 (sec) ----------------
	-TotEng = -3292.7563 KinEng = 637.8382 Temp = 295.5546
	-PotEng = -3930.5945 E_bond = 0.5471 E_angle = 3.5609
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4176
	-E_coul = 27053.4528 E_long = -31753.5729 Press = 881.9631
	-Volume = 10824.6407
	+ 2 0.956944 8.66511e-06
	+ 2 104.52 0.000789584
	+---------------- Step 1465000 ----- CPU = 13978.8328 (sec) ----------------
	+TotEng = -3276.8810 KinEng = 678.4614 Temp = 314.3781
	+PotEng = -3955.3424 E_bond = 0.8181 E_angle = 2.3730
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0840
	+E_coul = 27061.3906 E_long = -31736.0081 Press = -363.7728
	+Volume = 10926.1715
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 0.956936 1.13178e-05
	- 2 104.52 0.000687669
	----------------- Step 1470000 ----- CPU = 10782.7098 (sec) ----------------
	-TotEng = -3355.4786 KinEng = 601.5023 Temp = 278.7176
	-PotEng = -3956.9809 E_bond = 0.1793 E_angle = 2.9031
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9041
	-E_coul = 27021.2396 E_long = -31754.2069 Press = 985.5057
	-Volume = 10652.0673
	+ 2 0.956962 8.08353e-06
	+ 2 104.52 0.000529044
	+---------------- Step 1470000 ----- CPU = 14026.5677 (sec) ----------------
	+TotEng = -3355.4384 KinEng = 623.6510 Temp = 288.9806
	+PotEng = -3979.0894 E_bond = 0.0715 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7624
	+E_coul = 26980.9738 E_long = -31737.4227 Press = 1001.0570
	+Volume = 10622.5121
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 0.956981 6.44874e-06
	- 2 104.52 0.000542146
	----------------- Step 1475000 ----- CPU = 10819.4105 (sec) ----------------
	-TotEng = -3306.3756 KinEng = 658.3451 Temp = 305.0568
	-PotEng = -3964.7207 E_bond = 0.8303 E_angle = 0.4605
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4853
	-E_coul = 27032.6878 E_long = -31756.1847 Press = 586.3108
	-Volume = 10817.9962
	+ 2 0.957063 6.53615e-06
	+ 2 104.52 0.000428598
	+---------------- Step 1475000 ----- CPU = 14074.6777 (sec) ----------------
	+TotEng = -3290.1415 KinEng = 634.6356 Temp = 294.0706
	+PotEng = -3924.7771 E_bond = 0.3768 E_angle = 0.9459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8138
	+E_coul = 27065.5858 E_long = -31736.4995 Press = -98.4177
	+Volume = 11167.8904
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 0.956965 5.68114e-06
	- 2 104.52 0.00054818
	----------------- Step 1480000 ----- CPU = 10856.1409 (sec) ----------------
	-TotEng = -3207.2700 KinEng = 642.1573 Temp = 297.5559
	-PotEng = -3849.4273 E_bond = 0.2293 E_angle = 1.4907
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6149
	-E_coul = 27182.7937 E_long = -31753.5559 Press = 475.4266
	-Volume = 10992.3109
	+ 2 0.957047 6.04613e-06
	+ 2 104.52 0.00049924
	+---------------- Step 1480000 ----- CPU = 14122.8031 (sec) ----------------
	+TotEng = -3354.7501 KinEng = 617.5678 Temp = 286.1619
	+PotEng = -3972.3180 E_bond = 1.3282 E_angle = 1.2778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4366
	+E_coul = 27018.8571 E_long = -31737.2177 Press = -288.6305
	+Volume = 11089.4850
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 0.957075 5.10077e-06
	- 2 104.52 0.000421445
	----------------- Step 1485000 ----- CPU = 10892.8066 (sec) ----------------
	-TotEng = -3280.9348 KinEng = 672.0060 Temp = 311.3868
	-PotEng = -3952.9408 E_bond = 0.3485 E_angle = 0.4376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8896
	-E_coul = 27074.0786 E_long = -31755.6951 Press = -143.7865
	-Volume = 11053.9223
	+ 2 0.957056 9.43791e-06
	+ 2 104.52 0.000861878
	+---------------- Step 1485000 ----- CPU = 14171.4726 (sec) ----------------
	+TotEng = -3259.4198 KinEng = 685.6959 Temp = 317.7303
	+PotEng = -3945.1157 E_bond = 0.0427 E_angle = 1.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0988
	+E_coul = 27035.9992 E_long = -31738.5155 Press = 49.8824
	+Volume = 11147.4149
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 0.956998 1.06734e-05
	- 2 104.52 0.000760618
	----------------- Step 1490000 ----- CPU = 10929.8413 (sec) ----------------
	-TotEng = -3297.3672 KinEng = 637.9070 Temp = 295.5865
	-PotEng = -3935.2742 E_bond = 0.3209 E_angle = 1.4288
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9062
	-E_coul = 27060.3072 E_long = -31756.2373 Press = 465.4797
	-Volume = 11034.4651
	+ 2 0.957 1.32093e-05
	+ 2 104.52 0.000948274
	+---------------- Step 1490000 ----- CPU = 14218.9954 (sec) ----------------
	+TotEng = -3216.0892 KinEng = 684.1865 Temp = 317.0309
	+PotEng = -3900.2757 E_bond = 0.0219 E_angle = 0.6400
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.4616
	+E_coul = 27120.4714 E_long = -31735.8705 Press = 106.3556
	+Volume = 10936.5110
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 0.957024 4.72348e-06
	- 2 104.52 0.000495228
	----------------- Step 1495000 ----- CPU = 10966.5966 (sec) ----------------
	-TotEng = -3302.7964 KinEng = 627.8521 Temp = 290.9273
	-PotEng = -3930.6484 E_bond = 0.3247 E_angle = 0.7753
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 827.1965
	-E_coul = 26994.3654 E_long = -31753.3104 Press = 2098.7769
	-Volume = 10835.9609
	+ 2 0.957029 4.57632e-06
	+ 2 104.52 0.000493848
	+---------------- Step 1495000 ----- CPU = 14266.5861 (sec) ----------------
	+TotEng = -3347.8270 KinEng = 660.0742 Temp = 305.8580
	+PotEng = -4007.9013 E_bond = 0.3055 E_angle = 2.4395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7329
	+E_coul = 27013.2940 E_long = -31738.6731 Press = -1098.3589
	+Volume = 11144.3477
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 0.957018 1.20501e-05
	- 2 104.52 0.00102319
	----------------- Step 1500000 ----- CPU = 11003.2483 (sec) ----------------
	-TotEng = -3291.1561 KinEng = 649.0494 Temp = 300.7495
	-PotEng = -3940.2055 E_bond = 0.2321 E_angle = 0.6212
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3836
	-E_coul = 27091.3153 E_long = -31755.7577 Press = 112.1684
	-Volume = 10803.1117
	+ 2 0.957003 5.15996e-06
	+ 2 104.52 0.00041284
	+---------------- Step 1500000 ----- CPU = 14314.0937 (sec) ----------------
	+TotEng = -3332.0196 KinEng = 651.9249 Temp = 302.0819
	+PotEng = -3983.9446 E_bond = 0.3678 E_angle = 1.1966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2871
	+E_coul = 26969.3403 E_long = -31735.1364 Press = 883.5411
	+Volume = 10797.8785
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 0.957018 7.39814e-06
	- 2 104.52 0.000538692
	----------------- Step 1505000 ----- CPU = 11038.9640 (sec) ----------------
	-TotEng = -3251.1280 KinEng = 655.5248 Temp = 303.7500
	-PotEng = -3906.6528 E_bond = 0.4348 E_angle = 1.5062
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.1104
	-E_coul = 27160.5668 E_long = -31755.2710 Press = -172.9503
	-Volume = 10823.1475
	+ 2 0.957036 6.42507e-06
	+ 2 104.52 0.000544076
	+---------------- Step 1505000 ----- CPU = 14359.1219 (sec) ----------------
	+TotEng = -3297.8152 KinEng = 626.8610 Temp = 290.4680
	+PotEng = -3924.6762 E_bond = 0.2248 E_angle = 2.3727
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8395
	+E_coul = 27065.9004 E_long = -31735.0136 Press = -108.8672
	+Volume = 11257.2874
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 0.956972 4.87941e-06
	- 2 104.52 0.000460752
	----------------- Step 1510000 ----- CPU = 11073.7901 (sec) ----------------
	-TotEng = -3270.6243 KinEng = 643.3392 Temp = 298.1036
	-PotEng = -3913.9635 E_bond = 0.5364 E_angle = 1.5315
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7209
	-E_coul = 27096.3778 E_long = -31755.1301 Press = 51.4149
	-Volume = 11074.2440
	+ 2 0.956979 1.04601e-05
	+ 2 104.52 0.00096112
	+---------------- Step 1510000 ----- CPU = 14404.9049 (sec) ----------------
	+TotEng = -3288.1342 KinEng = 655.7745 Temp = 303.8657
	+PotEng = -3943.9087 E_bond = 0.9886 E_angle = 1.2301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3033
	+E_coul = 27084.1785 E_long = -31738.6092 Press = -561.9853
	+Volume = 10941.7039
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 0.956981 5.0516e-06
	- 2 104.52 0.000423005
	----------------- Step 1515000 ----- CPU = 11108.9609 (sec) ----------------
	-TotEng = -3325.5399 KinEng = 602.5529 Temp = 279.2044
	-PotEng = -3928.0927 E_bond = 0.5146 E_angle = 2.6197
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.5635
	-E_coul = 27140.7322 E_long = -31755.5228 Press = -1105.7445
	-Volume = 10855.2598
	+ 2 0.95704 4.91128e-06
	+ 2 104.52 0.000483904
	+---------------- Step 1515000 ----- CPU = 14451.3588 (sec) ----------------
	+TotEng = -3311.4102 KinEng = 639.5723 Temp = 296.3581
	+PotEng = -3950.9825 E_bond = 0.1845 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5179
	+E_coul = 27045.7798 E_long = -31737.3595 Press = -276.1184
	+Volume = 11175.2646
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 0.956952 7.3328e-06
	- 2 104.52 0.000498905
	----------------- Step 1520000 ----- CPU = 11144.2199 (sec) ----------------
	-TotEng = -3292.6015 KinEng = 646.6877 Temp = 299.6551
	-PotEng = -3939.2892 E_bond = 0.4389 E_angle = 1.8742
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2536
	-E_coul = 27078.0643 E_long = -31756.9202 Press = 267.4218
	-Volume = 11016.5836
	+ 2 0.95696 9.30526e-06
	+ 2 104.52 0.000758192
	+---------------- Step 1520000 ----- CPU = 14498.1745 (sec) ----------------
	+TotEng = -3306.4094 KinEng = 636.8786 Temp = 295.1099
	+PotEng = -3943.2881 E_bond = 0.0636 E_angle = 2.9096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8819
	+E_coul = 27086.0304 E_long = -31737.1735 Press = -620.9091
	+Volume = 10960.2307
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 0.956964 7.80119e-06
	- 2 104.52 0.00071854
	----------------- Step 1525000 ----- CPU = 11179.4717 (sec) ----------------
	-TotEng = -3288.6573 KinEng = 653.2896 Temp = 302.7143
	-PotEng = -3941.9470 E_bond = 0.3067 E_angle = 0.7793
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2504
	-E_coul = 27075.7733 E_long = -31753.0566 Press = 286.3020
	-Volume = 10862.6148
	+ 2 0.957019 4.51423e-06
	+ 2 104.52 0.000425206
	+---------------- Step 1525000 ----- CPU = 14544.0991 (sec) ----------------
	+TotEng = -3262.5733 KinEng = 681.7496 Temp = 315.9017
	+PotEng = -3944.3228 E_bond = 0.7487 E_angle = 2.9774
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.8184
	+E_coul = 27067.5281 E_long = -31739.3953 Press = -187.4467
	+Volume = 10919.3370
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 0.95696 5.4556e-06
	- 2 104.52 0.000587889
	----------------- Step 1530000 ----- CPU = 11217.0349 (sec) ----------------
	-TotEng = -3314.8585 KinEng = 645.5493 Temp = 299.1276
	-PotEng = -3960.4078 E_bond = 0.4455 E_angle = 1.8973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8086
	-E_coul = 27096.4929 E_long = -31754.0521 Press = -1118.7287
	-Volume = 11014.6276
	+ 2 0.95701 6.27054e-06
	+ 2 104.52 0.000517073
	+---------------- Step 1530000 ----- CPU = 14590.7212 (sec) ----------------
	+TotEng = -3238.1076 KinEng = 668.9729 Temp = 309.9814
	+PotEng = -3907.0804 E_bond = 1.7258 E_angle = 1.4754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9607
	+E_coul = 27124.9309 E_long = -31735.1732 Press = -453.3267
	+Volume = 10982.8301
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 0.957035 7.83019e-06
	- 2 104.52 0.000762732
	----------------- Step 1535000 ----- CPU = 11254.6781 (sec) ----------------
	-TotEng = -3310.0054 KinEng = 634.5715 Temp = 294.0409
	-PotEng = -3944.5769 E_bond = 0.5584 E_angle = 2.8965
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.9994
	-E_coul = 27050.7780 E_long = -31754.8092 Press = 372.9289
	-Volume = 11114.7856
	+ 2 0.957003 7.03012e-06
	+ 2 104.52 0.000579283
	+---------------- Step 1535000 ----- CPU = 14638.5420 (sec) ----------------
	+TotEng = -3370.9415 KinEng = 601.4332 Temp = 278.6856
	+PotEng = -3972.3747 E_bond = 0.5022 E_angle = 5.1483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2954
	+E_coul = 27009.8583 E_long = -31737.1788 Press = -69.0476
	+Volume = 10845.9989
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 0.956978 5.29569e-06
	- 2 104.52 0.00048081
	----------------- Step 1540000 ----- CPU = 11292.7250 (sec) ----------------
	-TotEng = -3350.0121 KinEng = 663.4264 Temp = 307.4113
	-PotEng = -4013.4384 E_bond = 0.2856 E_angle = 2.2604
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4803
	-E_coul = 26963.1892 E_long = -31757.6539 Press = -152.7669
	-Volume = 11172.8915
	+ 2 0.957006 1.28218e-05
	+ 2 104.52 0.000987519
	+---------------- Step 1540000 ----- CPU = 14686.1589 (sec) ----------------
	+TotEng = -3272.9019 KinEng = 664.6055 Temp = 307.9577
	+PotEng = -3937.5074 E_bond = 2.8821 E_angle = 3.3268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4613
	+E_coul = 27098.3655 E_long = -31735.5431 Press = -844.4310
	+Volume = 11126.4584
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 0.956954 1.5384e-05
	- 2 104.52 0.00123306
	----------------- Step 1545000 ----- CPU = 11329.6930 (sec) ----------------
	-TotEng = -3328.0424 KinEng = 661.5675 Temp = 306.5500
	-PotEng = -3989.6099 E_bond = 0.7441 E_angle = 2.8071
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7132
	-E_coul = 27015.3511 E_long = -31756.2253 Press = -223.2994
	-Volume = 10911.8893
	+ 2 0.957036 4.61444e-06
	+ 2 104.52 0.000365539
	+---------------- Step 1545000 ----- CPU = 14733.6305 (sec) ----------------
	+TotEng = -3210.0512 KinEng = 660.2462 Temp = 305.9377
	+PotEng = -3870.2974 E_bond = 0.2511 E_angle = 3.2246
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1569
	+E_coul = 27185.0406 E_long = -31735.9707 Press = -794.2839
	+Volume = 11129.4600
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 0.957001 8.96497e-06
	- 2 104.52 0.00067968
	----------------- Step 1550000 ----- CPU = 11367.3847 (sec) ----------------
	-TotEng = -3291.3696 KinEng = 650.9055 Temp = 301.6095
	-PotEng = -3942.2751 E_bond = 1.7341 E_angle = 0.6024
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.9261
	-E_coul = 27103.2544 E_long = -31750.7923 Press = -559.2026
	-Volume = 11069.8258
	+ 2 0.956987 5.44024e-06
	+ 2 104.52 0.000439955
	+---------------- Step 1550000 ----- CPU = 14781.7982 (sec) ----------------
	+TotEng = -3327.9315 KinEng = 648.3330 Temp = 300.4175
	+PotEng = -3976.2645 E_bond = 0.6730 E_angle = 1.6676
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8314
	+E_coul = 27005.3308 E_long = -31736.7674 Press = 245.9373
	+Volume = 10789.6600
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 0.957043 1.03048e-05
	- 2 104.52 0.000630831
	----------------- Step 1555000 ----- CPU = 11404.1017 (sec) ----------------
	-TotEng = -3304.3908 KinEng = 608.6920 Temp = 282.0491
	-PotEng = -3913.0829 E_bond = 0.1564 E_angle = 2.0851
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9981
	-E_coul = 27093.7090 E_long = -31754.0315 Press = 536.4230
	-Volume = 10868.9492
	+ 2 0.957016 7.15724e-06
	+ 2 104.52 0.000484941
	+---------------- Step 1555000 ----- CPU = 14830.2988 (sec) ----------------
	+TotEng = -3311.9871 KinEng = 660.5891 Temp = 306.0966
	+PotEng = -3972.5761 E_bond = 0.7228 E_angle = 4.9183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.2436
	+E_coul = 27038.2337 E_long = -31736.6946 Press = -1029.4436
	+Volume = 11092.7818
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 0.957016 4.00242e-06
	- 2 104.52 0.000408219
	----------------- Step 1560000 ----- CPU = 11441.1450 (sec) ----------------
	-TotEng = -3314.3594 KinEng = 640.3392 Temp = 296.7134
	-PotEng = -3954.6986 E_bond = 0.1976 E_angle = 0.7465
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1028
	-E_coul = 27077.0694 E_long = -31755.8150 Press = -407.7406
	-Volume = 10874.6497
	+ 2 0.956903 9.43674e-06
	+ 2 104.52 0.00144853
	+---------------- Step 1560000 ----- CPU = 14878.4546 (sec) ----------------
	+TotEng = -3258.7214 KinEng = 630.1454 Temp = 291.9899
	+PotEng = -3888.8668 E_bond = 1.7853 E_angle = 2.6046
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2706
	+E_coul = 27101.2651 E_long = -31732.7924 Press = 615.4499
	+Volume = 10871.3895
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 0.956964 4.65471e-06
	- 2 104.52 0.000428806
	----------------- Step 1565000 ----- CPU = 11478.2707 (sec) ----------------
	-TotEng = -3337.3438 KinEng = 627.8458 Temp = 290.9244
	-PotEng = -3965.1896 E_bond = 0.0688 E_angle = 0.7257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.8451
	-E_coul = 27072.2926 E_long = -31753.1219 Press = -581.3810
	-Volume = 10915.1736
	+ 2 0.95697 6.23404e-06
	+ 2 104.52 0.00048253
	+---------------- Step 1565000 ----- CPU = 14926.7674 (sec) ----------------
	+TotEng = -3273.5599 KinEng = 644.8659 Temp = 298.8110
	+PotEng = -3918.4257 E_bond = 1.7031 E_angle = 1.0506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7764
	+E_coul = 27100.3944 E_long = -31737.3502 Press = -7.2033
	+Volume = 10910.3340
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 0.956996 7.09814e-06
	- 2 104.52 0.00072435
	----------------- Step 1570000 ----- CPU = 11516.2882 (sec) ----------------
	-TotEng = -3292.4810 KinEng = 653.0455 Temp = 302.6012
	-PotEng = -3945.5265 E_bond = 0.2257 E_angle = 0.5277
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0044
	-E_coul = 27072.5626 E_long = -31749.8468 Press = 48.1305
	-Volume = 10763.4913
	+ 2 0.956976 9.47243e-06
	+ 2 104.52 0.000631488
	+---------------- Step 1570000 ----- CPU = 14975.1664 (sec) ----------------
	+TotEng = -3367.3257 KinEng = 608.9357 Temp = 282.1620
	+PotEng = -3976.2614 E_bond = 1.6731 E_angle = 2.0397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6627
	+E_coul = 27001.0723 E_long = -31739.7093 Press = 441.3890
	+Volume = 11038.8801
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 0.956949 9.92235e-06
	- 2 104.52 0.00106392
	----------------- Step 1575000 ----- CPU = 11553.8344 (sec) ----------------
	-TotEng = -3301.9395 KinEng = 635.1993 Temp = 294.3318
	-PotEng = -3937.1388 E_bond = 0.0457 E_angle = 0.9173
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	-E_coul = 27061.6703 E_long = -31757.4341 Press = 621.3126
	-Volume = 10873.8494
	+ 2 0.956997 6.90949e-06
	+ 2 104.52 0.000604998
	+---------------- Step 1575000 ----- CPU = 15022.8031 (sec) ----------------
	+TotEng = -3357.3085 KinEng = 625.0602 Temp = 289.6336
	+PotEng = -3982.3687 E_bond = 0.9787 E_angle = 3.9286
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.9821
	+E_coul = 26945.0418 E_long = -31737.2999 Press = 1530.5181
	+Volume = 10634.0819
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 0.957052 4.46532e-06
	- 2 104.52 0.000415451
	----------------- Step 1580000 ----- CPU = 11591.0335 (sec) ----------------
	-TotEng = -3308.4345 KinEng = 643.9304 Temp = 298.3775
	-PotEng = -3952.3649 E_bond = 0.5243 E_angle = 0.6986
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.5048
	-E_coul = 27064.0500 E_long = -31756.1426 Press = -207.2066
	-Volume = 11041.5104
	+ 2 0.957025 5.63713e-06
	+ 2 104.52 0.000481769
	+---------------- Step 1580000 ----- CPU = 15070.6221 (sec) ----------------
	+TotEng = -3265.1869 KinEng = 652.5947 Temp = 302.3923
	+PotEng = -3917.7816 E_bond = 0.5940 E_angle = 1.7917
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.0152
	+E_coul = 27099.3484 E_long = -31735.5309 Press = -590.6812
	+Volume = 11223.1426
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 0.956955 7.96307e-06
	- 2 104.52 0.000680506
	----------------- Step 1585000 ----- CPU = 11627.6927 (sec) ----------------
	-TotEng = -3297.7178 KinEng = 688.9767 Temp = 319.2506
	-PotEng = -3986.6945 E_bond = 0.5082 E_angle = 1.1361
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.7404
	-E_coul = 27040.7087 E_long = -31754.7879 Press = -439.9435
	-Volume = 11059.1774
	+ 2 0.956976 1.89102e-05
	+ 2 104.52 0.00258353
	+---------------- Step 1585000 ----- CPU = 15118.6823 (sec) ----------------
	+TotEng = -3329.6589 KinEng = 633.4112 Temp = 293.5032
	+PotEng = -3963.0701 E_bond = 0.9646 E_angle = 0.8059
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5742
	+E_coul = 26988.1044 E_long = -31732.5193 Press = 781.2038
	+Volume = 10774.0860
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 0.957046 5.85228e-06
	- 2 104.52 0.00042804
	----------------- Step 1590000 ----- CPU = 11664.8460 (sec) ----------------
	-TotEng = -3279.7867 KinEng = 684.6423 Temp = 317.2421
	-PotEng = -3964.4290 E_bond = 0.3344 E_angle = 0.8482
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8379
	-E_coul = 27076.6694 E_long = -31755.1190 Press = -319.0471
	-Volume = 10752.5064
	+ 2 0.956993 5.95557e-06
	+ 2 104.52 0.000589636
	+---------------- Step 1590000 ----- CPU = 15166.7880 (sec) ----------------
	+TotEng = -3276.9579 KinEng = 626.5242 Temp = 290.3120
	+PotEng = -3903.4821 E_bond = 0.7490 E_angle = 1.6998
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9726
	+E_coul = 27094.9215 E_long = -31736.8251 Press = -6.2058
	+Volume = 10954.2033
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 0.956991 1.32843e-05
	- 2 104.52 0.00072875
	----------------- Step 1595000 ----- CPU = 11701.7494 (sec) ----------------
	-TotEng = -3287.5754 KinEng = 627.3798 Temp = 290.7084
	-PotEng = -3914.9552 E_bond = 0.2265 E_angle = 0.4826
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2291
	-E_coul = 27139.7008 E_long = -31754.5942 Press = -303.9800
	-Volume = 10829.5437
	+ 2 0.956964 5.73787e-06
	+ 2 104.52 0.000523415
	+---------------- Step 1595000 ----- CPU = 15214.8830 (sec) ----------------
	+TotEng = -3316.5940 KinEng = 617.6906 Temp = 286.2188
	+PotEng = -3934.2845 E_bond = 1.8206 E_angle = 2.2101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.1255
	+E_coul = 27047.6460 E_long = -31735.0867 Press = -306.7136
	+Volume = 11153.6541
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 0.956957 5.5662e-06
	- 2 104.52 0.000455961
	----------------- Step 1600000 ----- CPU = 11739.7983 (sec) ----------------
	-TotEng = -3329.4840 KinEng = 628.1882 Temp = 291.0830
	-PotEng = -3957.6722 E_bond = 0.1829 E_angle = 1.2100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5396
	-E_coul = 27087.7710 E_long = -31756.3757 Press = -736.7826
	-Volume = 10874.1760
	+ 2 0.956967 1.0783e-05
	+ 2 104.52 0.0011872
	+---------------- Step 1600000 ----- CPU = 15264.1951 (sec) ----------------
	+TotEng = -3321.8974 KinEng = 635.8317 Temp = 294.6248
	+PotEng = -3957.7291 E_bond = 1.1984 E_angle = 1.5388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7244
	+E_coul = 27040.3585 E_long = -31737.5492 Press = -367.9571
	+Volume = 11072.0449
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 0.957002 5.10603e-06
	- 2 104.52 0.000484336
	----------------- Step 1605000 ----- CPU = 11778.1634 (sec) ----------------
	-TotEng = -3356.1750 KinEng = 625.9524 Temp = 290.0470
	-PotEng = -3982.1274 E_bond = 0.1138 E_angle = 1.7408
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.2881
	-E_coul = 26988.6072 E_long = -31755.8773 Press = 426.5631
	-Volume = 11116.9617
	+ 2 0.957027 1.10982e-05
	+ 2 104.52 0.000635358
	+---------------- Step 1605000 ----- CPU = 15312.3635 (sec) ----------------
	+TotEng = -3289.2950 KinEng = 632.7880 Temp = 293.2145
	+PotEng = -3922.0831 E_bond = 0.9189 E_angle = 3.1540
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9247
	+E_coul = 27099.8588 E_long = -31734.9394 Press = -499.4994
	+Volume = 10974.1569
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 0.956976 6.71553e-06
	- 2 104.52 0.000688769
	----------------- Step 1610000 ----- CPU = 11815.1106 (sec) ----------------
	-TotEng = -3320.5486 KinEng = 643.1272 Temp = 298.0053
	-PotEng = -3963.6758 E_bond = 0.1660 E_angle = 2.2788
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7457
	-E_coul = 27034.4967 E_long = -31752.3631 Press = 302.4128
	-Volume = 10840.7765
	+ 2 0.957002 1.35969e-05
	+ 2 104.52 0.000885895
	+---------------- Step 1610000 ----- CPU = 15359.1775 (sec) ----------------
	+TotEng = -3299.5506 KinEng = 645.4559 Temp = 299.0844
	+PotEng = -3945.0065 E_bond = 0.1080 E_angle = 1.1688
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9613
	+E_coul = 27045.4209 E_long = -31734.6655 Press = 109.2473
	+Volume = 11062.0040
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 0.956958 9.36642e-06
	- 2 104.52 0.00114612
	----------------- Step 1615000 ----- CPU = 11852.9500 (sec) ----------------
	-TotEng = -3278.4740 KinEng = 649.6589 Temp = 301.0319
	-PotEng = -3928.1330 E_bond = 1.0573 E_angle = 1.1569
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	-E_coul = 27067.1034 E_long = -31755.1180 Press = 938.1005
	-Volume = 10759.2826
	+ 2 0.956964 4.7381e-06
	+ 2 104.52 0.000432508
	+---------------- Step 1615000 ----- CPU = 15406.4774 (sec) ----------------
	+TotEng = -3337.9463 KinEng = 648.5613 Temp = 300.5233
	+PotEng = -3986.5075 E_bond = 2.7840 E_angle = 2.8494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1166
	+E_coul = 26984.1563 E_long = -31736.4139 Press = 127.3283
	+Volume = 11008.8862
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 0.957023 6.24747e-06
	- 2 104.52 0.000648242
	----------------- Step 1620000 ----- CPU = 11890.8670 (sec) ----------------
	-TotEng = -3335.8934 KinEng = 649.6524 Temp = 301.0289
	-PotEng = -3985.5458 E_bond = 1.1986 E_angle = 1.5698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6531
	-E_coul = 27058.3093 E_long = -31753.2766 Press = -1191.8984
	-Volume = 11042.3926
	+ 2 0.957013 6.79509e-06
	+ 2 104.52 0.000604846
	+---------------- Step 1620000 ----- CPU = 15454.5380 (sec) ----------------
	+TotEng = -3329.2974 KinEng = 631.0739 Temp = 292.4202
	+PotEng = -3960.3712 E_bond = 0.7552 E_angle = 3.1276
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.1551
	+E_coul = 26978.2596 E_long = -31737.6688 Press = 649.1432
	+Volume = 11049.3855
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 0.95701 5.25545e-06
	- 2 104.52 0.000407702
	----------------- Step 1625000 ----- CPU = 11928.0256 (sec) ----------------
	-TotEng = -3358.4690 KinEng = 645.6467 Temp = 299.1728
	-PotEng = -4004.1157 E_bond = 0.5588 E_angle = 1.9101
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2980
	-E_coul = 26984.0920 E_long = -31756.9745 Press = -283.6955
	-Volume = 11050.8275
	+ 2 0.957043 4.90652e-06
	+ 2 104.52 0.000406735
	+---------------- Step 1625000 ----- CPU = 15502.1441 (sec) ----------------
	+TotEng = -3281.3302 KinEng = 648.1112 Temp = 300.3148
	+PotEng = -3929.4415 E_bond = 1.3094 E_angle = 1.1514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4018
	+E_coul = 27068.5422 E_long = -31738.8464 Press = 258.9615
	+Volume = 10950.6677
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 0.957031 7.93271e-06
	- 2 104.52 0.000559804
	----------------- Step 1630000 ----- CPU = 11963.1467 (sec) ----------------
	-TotEng = -3277.2315 KinEng = 666.6132 Temp = 308.8880
	-PotEng = -3943.8447 E_bond = 0.2104 E_angle = 1.5074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7486
	-E_coul = 27093.0285 E_long = -31754.3396 Press = -718.8283
	-Volume = 11134.7867
	+ 2 0.956967 4.55965e-06
	+ 2 104.52 0.000419589
	+---------------- Step 1630000 ----- CPU = 15548.2183 (sec) ----------------
	+TotEng = -3304.0042 KinEng = 640.0843 Temp = 296.5953
	+PotEng = -3944.0885 E_bond = 1.5850 E_angle = 0.5161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7611
	+E_coul = 27062.6683 E_long = -31736.6189 Press = 443.6710
	+Volume = 10639.1043
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 0.95702 1.03229e-05
	- 2 104.52 0.00117036
	----------------- Step 1635000 ----- CPU = 11998.8111 (sec) ----------------
	-TotEng = -3286.1931 KinEng = 633.0385 Temp = 293.3305
	-PotEng = -3919.2316 E_bond = 1.1639 E_angle = 1.5301
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.3863
	-E_coul = 27127.2116 E_long = -31752.5235 Press = -528.5842
	-Volume = 11071.4007
	+ 2 0.956945 6.73778e-06
	+ 2 104.52 0.000429679
	+---------------- Step 1635000 ----- CPU = 15594.7641 (sec) ----------------
	+TotEng = -3316.9423 KinEng = 656.2882 Temp = 304.1037
	+PotEng = -3973.2306 E_bond = 1.2560 E_angle = 0.6905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.1395
	+E_coul = 26967.2473 E_long = -31738.5639 Press = 1051.5869
	+Volume = 10993.0348
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 0.956995 4.53847e-06
	- 2 104.52 0.000475803
	----------------- Step 1640000 ----- CPU = 12034.2281 (sec) ----------------
	-TotEng = -3301.8866 KinEng = 628.2168 Temp = 291.0963
	-PotEng = -3930.1033 E_bond = 0.5397 E_angle = 3.1221
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.5194
	-E_coul = 27073.5929 E_long = -31753.8774 Press = 98.4221
	-Volume = 11121.0344
	+ 2 0.957022 5.07272e-06
	+ 2 104.52 0.000418465
	+---------------- Step 1640000 ----- CPU = 15640.7587 (sec) ----------------
	+TotEng = -3292.6049 KinEng = 650.1881 Temp = 301.2771
	+PotEng = -3942.7930 E_bond = 0.0565 E_angle = 1.0175
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9880
	+E_coul = 27023.6828 E_long = -31736.5378 Press = 600.9702
	+Volume = 11003.1796
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 0.957039 7.32812e-06
	- 2 104.52 0.000644801
	----------------- Step 1645000 ----- CPU = 12069.9797 (sec) ----------------
	-TotEng = -3286.1754 KinEng = 661.6955 Temp = 306.6093
	-PotEng = -3947.8709 E_bond = 0.4333 E_angle = 1.9635
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9828
	-E_coul = 27078.5805 E_long = -31753.8310 Press = -524.2695
	-Volume = 11119.6321
	+ 2 0.957015 6.27645e-06
	+ 2 104.52 0.000476858
	+---------------- Step 1645000 ----- CPU = 15686.5813 (sec) ----------------
	+TotEng = -3341.9343 KinEng = 612.1498 Temp = 283.6514
	+PotEng = -3954.0842 E_bond = 1.8106 E_angle = 1.5146
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.3848
	+E_coul = 27128.3112 E_long = -31738.1053 Press = -1984.8401
	+Volume = 10956.8496
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 0.957002 5.93205e-06
	- 2 104.52 0.000393385
	----------------- Step 1650000 ----- CPU = 12105.0851 (sec) ----------------
	-TotEng = -3301.5191 KinEng = 644.5568 Temp = 298.6677
	-PotEng = -3946.0758 E_bond = 0.7329 E_angle = 2.0544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8514
	-E_coul = 27021.6495 E_long = -31755.3640 Press = 921.0325
	-Volume = 10833.7416
	+ 2 0.956937 7.33041e-06
	+ 2 104.52 0.000561999
	+---------------- Step 1650000 ----- CPU = 15732.1530 (sec) ----------------
	+TotEng = -3338.2772 KinEng = 614.9612 Temp = 284.9540
	+PotEng = -3953.2383 E_bond = 2.8766 E_angle = 0.8925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0554
	+E_coul = 27044.2653 E_long = -31737.3281 Press = -234.7392
	+Volume = 11132.1294
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 0.956983 7.26791e-06
	- 2 104.52 0.000589909
	----------------- Step 1655000 ----- CPU = 12142.6306 (sec) ----------------
	-TotEng = -3330.4596 KinEng = 655.7818 Temp = 303.8691
	-PotEng = -3986.2414 E_bond = 0.3438 E_angle = 2.5211
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.4433
	-E_coul = 27008.9376 E_long = -31755.4872 Press = 418.0865
	-Volume = 10834.2277
	+ 2 0.956972 9.07529e-06
	+ 2 104.52 0.000901936
	+---------------- Step 1655000 ----- CPU = 15780.6407 (sec) ----------------
	+TotEng = -3336.2215 KinEng = 653.4044 Temp = 302.7675
	+PotEng = -3989.6259 E_bond = 1.8312 E_angle = 1.4055
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.0759
	+E_coul = 26957.0307 E_long = -31739.9691 Press = 687.7061
	+Volume = 10927.7295
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 0.957031 6.45014e-06
	- 2 104.52 0.000698173
	----------------- Step 1660000 ----- CPU = 12180.3164 (sec) ----------------
	-TotEng = -3337.3968 KinEng = 631.5772 Temp = 292.6534
	-PotEng = -3968.9741 E_bond = 0.2031 E_angle = 2.3249
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0326
	-E_coul = 27117.5917 E_long = -31754.1264 Press = -1785.7393
	-Volume = 10967.1086
	+ 2 0.956997 5.61722e-06
	+ 2 104.52 0.000781822
	+---------------- Step 1660000 ----- CPU = 15828.8002 (sec) ----------------
	+TotEng = -3251.9392 KinEng = 680.7976 Temp = 315.4606
	+PotEng = -3932.7368 E_bond = 0.9250 E_angle = 1.9368
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4234
	+E_coul = 27099.7427 E_long = -31738.7647 Press = -810.8406
	+Volume = 11132.3104
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 0.957027 7.70631e-06
	- 2 104.52 0.000554184
	----------------- Step 1665000 ----- CPU = 12217.2461 (sec) ----------------
	-TotEng = -3291.1550 KinEng = 650.2399 Temp = 301.3011
	-PotEng = -3941.3949 E_bond = 0.1775 E_angle = 1.4665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5064
	-E_coul = 27081.2433 E_long = -31755.7886 Press = 38.0465
	-Volume = 10880.9288
	+ 2 0.956928 5.08238e-06
	+ 2 104.52 0.000447197
	+---------------- Step 1665000 ----- CPU = 15877.2346 (sec) ----------------
	+TotEng = -3385.8965 KinEng = 635.5609 Temp = 294.4993
	+PotEng = -4021.4574 E_bond = 0.5458 E_angle = 0.8047
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6214
	+E_coul = 26910.5339 E_long = -31737.9633 Press = 602.9725
	+Volume = 10912.2110
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 0.956956 5.25853e-06
	- 2 104.52 0.000550763
	----------------- Step 1670000 ----- CPU = 12254.7463 (sec) ----------------
	-TotEng = -3308.8917 KinEng = 660.2547 Temp = 305.9417
	-PotEng = -3969.1464 E_bond = 0.4147 E_angle = 1.0526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3218
	-E_coul = 27021.2219 E_long = -31758.1574 Press = 540.2782
	-Volume = 10827.1643
	+ 2 0.956984 7.01846e-06
	+ 2 104.52 0.000556973
	+---------------- Step 1670000 ----- CPU = 15924.7470 (sec) ----------------
	+TotEng = -3249.6990 KinEng = 682.3737 Temp = 316.1909
	+PotEng = -3932.0727 E_bond = 2.7122 E_angle = 1.5444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1459
	+E_coul = 27037.4277 E_long = -31737.9030 Press = 559.9555
	+Volume = 10998.7222
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 0.956972 4.92041e-06
	- 2 104.52 0.000443535
	----------------- Step 1675000 ----- CPU = 12291.9485 (sec) ----------------
	-TotEng = -3249.9286 KinEng = 673.8706 Temp = 312.2509
	-PotEng = -3923.7992 E_bond = 0.1867 E_angle = 0.7864
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2996
	-E_coul = 27100.2385 E_long = -31756.3105 Press = -251.2583
	-Volume = 11135.7871
	+ 2 0.957006 7.97234e-06
	+ 2 104.52 0.000474158
	+---------------- Step 1675000 ----- CPU = 15972.8029 (sec) ----------------
	+TotEng = -3228.8709 KinEng = 684.3227 Temp = 317.0940
	+PotEng = -3913.1935 E_bond = 1.7010 E_angle = 0.6562
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.0991
	+E_coul = 27109.6415 E_long = -31739.2912 Press = 215.3868
	+Volume = 10784.1166
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 0.957003 4.88212e-06
	- 2 104.52 0.00045058
	----------------- Step 1680000 ----- CPU = 12330.1279 (sec) ----------------
	-TotEng = -3329.3215 KinEng = 655.9426 Temp = 303.9436
	-PotEng = -3985.2641 E_bond = 0.0478 E_angle = 0.9055
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.2071
	-E_coul = 27009.4570 E_long = -31756.8813 Press = 377.6722
	-Volume = 10841.1231
	+ 2 0.956938 4.75917e-06
	+ 2 104.52 0.000380895
	+---------------- Step 1680000 ----- CPU = 16020.8170 (sec) ----------------
	+TotEng = -3348.5725 KinEng = 667.0860 Temp = 309.1071
	+PotEng = -4015.6585 E_bond = 2.0552 E_angle = 0.7593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2126
	+E_coul = 27009.7874 E_long = -31737.4731 Press = -1509.6655
	+Volume = 11197.9938
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 0.956988 6.29893e-06
	- 2 104.52 0.000648366
	----------------- Step 1685000 ----- CPU = 12367.3847 (sec) ----------------
	-TotEng = -3253.7446 KinEng = 655.6439 Temp = 303.8052
	-PotEng = -3909.3885 E_bond = 0.3103 E_angle = 1.1559
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8130
	-E_coul = 27104.6377 E_long = -31753.3055 Press = -307.3429
	-Volume = 11320.4415
	+ 2 0.957032 5.25333e-06
	+ 2 104.52 0.000558172
	+---------------- Step 1685000 ----- CPU = 16069.4799 (sec) ----------------
	+TotEng = -3293.0291 KinEng = 642.0060 Temp = 297.4858
	+PotEng = -3935.0350 E_bond = 2.2406 E_angle = 1.1382
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6864
	+E_coul = 27068.3073 E_long = -31736.4075 Press = -264.2205
	+Volume = 11013.0715
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 0.957026 9.52153e-06
	- 2 104.52 0.000708456
	----------------- Step 1690000 ----- CPU = 12404.3411 (sec) ----------------
	-TotEng = -3274.4389 KinEng = 654.5621 Temp = 303.3039
	-PotEng = -3929.0010 E_bond = 0.0974 E_angle = 1.6410
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8354
	-E_coul = 27039.3013 E_long = -31753.8761 Press = 786.0451
	-Volume = 11245.6249
	+ 2 0.956973 1.38786e-05
	+ 2 104.52 0.00154613
	+---------------- Step 1690000 ----- CPU = 16116.5849 (sec) ----------------
	+TotEng = -3316.6187 KinEng = 657.0205 Temp = 304.4430
	+PotEng = -3973.6392 E_bond = 1.2391 E_angle = 1.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5764
	+E_coul = 27019.7104 E_long = -31737.0942 Press = -442.5312
	+Volume = 11048.6834
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 0.956948 9.59837e-06
	- 2 104.52 0.00108736
	----------------- Step 1695000 ----- CPU = 12441.4500 (sec) ----------------
	-TotEng = -3277.4355 KinEng = 687.7242 Temp = 318.6702
	-PotEng = -3965.1596 E_bond = 0.3200 E_angle = 1.4812
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1781
	-E_coul = 27028.8583 E_long = -31754.9973 Press = 494.2556
	-Volume = 10895.4221
	+ 2 0.956977 4.75239e-06
	+ 2 104.52 0.000364964
	+---------------- Step 1695000 ----- CPU = 16163.3297 (sec) ----------------
	+TotEng = -3282.6196 KinEng = 647.3000 Temp = 299.9389
	+PotEng = -3929.9195 E_bond = 2.9260 E_angle = 3.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2422
	+E_coul = 27035.5967 E_long = -31735.3607 Press = 641.5610
	+Volume = 11004.9708
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 0.956965 1.55491e-05
	- 2 104.52 0.000798952
	----------------- Step 1700000 ----- CPU = 12478.1118 (sec) ----------------
	-TotEng = -3303.3853 KinEng = 665.4463 Temp = 308.3473
	-PotEng = -3968.8316 E_bond = 0.2234 E_angle = 1.5721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.1670
	-E_coul = 26995.9416 E_long = -31753.7357 Press = 501.3814
	-Volume = 11080.3502
	+ 2 0.95703 8.29275e-06
	+ 2 104.52 0.000736529
	+---------------- Step 1700000 ----- CPU = 16210.9108 (sec) ----------------
	+TotEng = -3315.3869 KinEng = 621.7152 Temp = 288.0836
	+PotEng = -3937.1021 E_bond = 3.8213 E_angle = 0.4495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1035
	+E_coul = 27036.0348 E_long = -31736.5112 Press = -32.8495
	+Volume = 11140.9287
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 0.956975 1.23966e-05
	- 2 104.52 0.00114641
	----------------- Step 1705000 ----- CPU = 12515.5089 (sec) ----------------
	-TotEng = -3334.3612 KinEng = 646.9741 Temp = 299.7879
	-PotEng = -3981.3353 E_bond = 1.8766 E_angle = 1.3104
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3999
	-E_coul = 27039.3007 E_long = -31756.2230 Press = -911.4557
	-Volume = 11145.3370
	+ 2 0.957023 1.03742e-05
	+ 2 104.52 0.000485554
	+---------------- Step 1705000 ----- CPU = 16258.5615 (sec) ----------------
	+TotEng = -3303.7282 KinEng = 630.9309 Temp = 292.3539
	+PotEng = -3934.6592 E_bond = 3.4588 E_angle = 1.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.3277
	+E_coul = 27099.8165 E_long = -31737.5720 Press = -576.4473
	+Volume = 11065.5577
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 0.956998 4.53918e-06
	- 2 104.52 0.000442192
	----------------- Step 1710000 ----- CPU = 12553.0187 (sec) ----------------
	-TotEng = -3300.4154 KinEng = 643.5120 Temp = 298.1836
	-PotEng = -3943.9274 E_bond = 0.4227 E_angle = 2.4965
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5205
	-E_coul = 27032.8147 E_long = -31754.1820 Press = 905.0583
	-Volume = 10765.0000
	+ 2 0.956984 5.32703e-06
	+ 2 104.52 0.000412609
	+---------------- Step 1710000 ----- CPU = 16307.0707 (sec) ----------------
	+TotEng = -3294.8852 KinEng = 637.0964 Temp = 295.2108
	+PotEng = -3931.9816 E_bond = 2.0283 E_angle = 1.3787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1215
	+E_coul = 27086.4407 E_long = -31735.9508 Press = -231.6832
	+Volume = 10866.9458
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 0.956986 5.24984e-06
	- 2 104.52 0.000467267
	----------------- Step 1715000 ----- CPU = 12590.4591 (sec) ----------------
	-TotEng = -3326.0455 KinEng = 630.2573 Temp = 292.0418
	-PotEng = -3956.3028 E_bond = 0.0535 E_angle = 2.2516
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7148
	-E_coul = 27059.9235 E_long = -31757.2462 Press = -274.7558
	-Volume = 11134.9137
	+ 2 0.956937 4.87183e-06
	+ 2 104.52 0.000428602
	+---------------- Step 1715000 ----- CPU = 16354.0041 (sec) ----------------
	+TotEng = -3251.0116 KinEng = 665.9908 Temp = 308.5996
	+PotEng = -3917.0023 E_bond = 0.4554 E_angle = 1.4649
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.0604
	+E_coul = 27096.4490 E_long = -31737.4320 Press = -39.0768
	+Volume = 10984.6306
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 0.957016 5.816e-06
	- 2 104.52 0.000444185
	----------------- Step 1720000 ----- CPU = 12627.5483 (sec) ----------------
	-TotEng = -3244.7166 KinEng = 677.0639 Temp = 313.7305
	-PotEng = -3921.7804 E_bond = 0.5730 E_angle = 2.4308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3364
	-E_coul = 27113.2251 E_long = -31755.3456 Press = -223.9794
	-Volume = 11051.3507
	+ 2 0.957007 5.33972e-06
	+ 2 104.52 0.00047366
	+---------------- Step 1720000 ----- CPU = 16400.3601 (sec) ----------------
	+TotEng = -3328.9486 KinEng = 655.4154 Temp = 303.6993
	+PotEng = -3984.3640 E_bond = 0.4776 E_angle = 0.2960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6093
	+E_coul = 27032.0240 E_long = -31739.7710 Press = -562.8203
	+Volume = 10896.1122
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 0.957022 6.25255e-06
	- 2 104.52 0.000506927
	----------------- Step 1725000 ----- CPU = 12663.8551 (sec) ----------------
	-TotEng = -3278.4376 KinEng = 650.0512 Temp = 301.2137
	-PotEng = -3928.4887 E_bond = 0.0482 E_angle = 2.5897
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1619
	-E_coul = 27090.1564 E_long = -31757.4450 Press = 530.7932
	-Volume = 10662.1975
	+ 2 0.957016 8.51658e-06
	+ 2 104.52 0.000542227
	+---------------- Step 1725000 ----- CPU = 16447.4996 (sec) ----------------
	+TotEng = -3249.0950 KinEng = 647.1339 Temp = 299.8619
	+PotEng = -3896.2289 E_bond = 1.1878 E_angle = 0.4523
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.3706
	+E_coul = 27125.9050 E_long = -31739.1446 Press = -175.0795
	+Volume = 10980.7116
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 0.956957 8.92797e-06
	- 2 104.52 0.000693321
	----------------- Step 1730000 ----- CPU = 12700.4284 (sec) ----------------
	-TotEng = -3366.3758 KinEng = 637.4476 Temp = 295.3736
	-PotEng = -4003.8234 E_bond = 1.1163 E_angle = 2.0643
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.0498
	-E_coul = 26952.0020 E_long = -31757.0557 Press = 1006.3820
	-Volume = 10851.9975
	+ 2 0.956961 9.1399e-06
	+ 2 104.52 0.000670912
	+---------------- Step 1730000 ----- CPU = 16495.4387 (sec) ----------------
	+TotEng = -3333.1816 KinEng = 637.4127 Temp = 295.3574
	+PotEng = -3970.5943 E_bond = 0.7201 E_angle = 0.8543
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6603
	+E_coul = 27006.9373 E_long = -31736.7662 Press = 53.2362
	+Volume = 10966.1398
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 0.957005 1.44372e-05
	- 2 104.52 0.00109217
	----------------- Step 1735000 ----- CPU = 12736.8131 (sec) ----------------
	-TotEng = -3368.4812 KinEng = 648.5225 Temp = 300.5053
	-PotEng = -4017.0037 E_bond = 0.4262 E_angle = 0.9261
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6490
	-E_coul = 26955.4649 E_long = -31754.4699 Press = 221.5872
	-Volume = 10908.3175
	+ 2 0.956999 5.62492e-06
	+ 2 104.52 0.000444988
	+---------------- Step 1735000 ----- CPU = 16545.2442 (sec) ----------------
	+TotEng = -3248.0887 KinEng = 657.8599 Temp = 304.8320
	+PotEng = -3905.9486 E_bond = 0.5788 E_angle = 0.5189
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.1426
	+E_coul = 27152.1055 E_long = -31737.2943 Press = -861.7507
	+Volume = 10932.0429
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 0.956938 5.82406e-06
	- 2 104.52 0.000664926
	----------------- Step 1740000 ----- CPU = 12773.5187 (sec) ----------------
	-TotEng = -3287.7317 KinEng = 651.3538 Temp = 301.8173
	-PotEng = -3939.0855 E_bond = 1.6066 E_angle = 0.5104
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3145
	-E_coul = 27040.9985 E_long = -31755.5155 Press = 208.4326
	-Volume = 11070.5301
	+ 2 0.957037 4.84127e-06
	+ 2 104.52 0.000442592
	+---------------- Step 1740000 ----- CPU = 16594.7671 (sec) ----------------
	+TotEng = -3253.3672 KinEng = 641.5434 Temp = 297.2715
	+PotEng = -3894.9106 E_bond = 1.0345 E_angle = 1.7651
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9616
	+E_coul = 27150.1108 E_long = -31738.7826 Press = -393.8146
	+Volume = 10862.4407
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 0.957054 7.99551e-06
	- 2 104.52 0.000621754
	----------------- Step 1745000 ----- CPU = 12810.1961 (sec) ----------------
	-TotEng = -3395.9253 KinEng = 633.1815 Temp = 293.3968
	-PotEng = -4029.1068 E_bond = 0.2513 E_angle = 2.5400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 816.7940
	-E_coul = 26907.5590 E_long = -31756.2511 Press = 789.4514
	-Volume = 11070.3871
	+ 2 0.957005 8.92616e-06
	+ 2 104.52 0.000900265
	+---------------- Step 1745000 ----- CPU = 16642.5667 (sec) ----------------
	+TotEng = -3324.9191 KinEng = 614.7187 Temp = 284.8417
	+PotEng = -3939.6378 E_bond = 1.1104 E_angle = 2.3925
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2753
	+E_coul = 27035.6964 E_long = -31738.1124 Press = 580.1652
	+Volume = 10782.4719
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 0.95702 5.2772e-06
	- 2 104.52 0.000477447
	----------------- Step 1750000 ----- CPU = 12846.5580 (sec) ----------------
	-TotEng = -3316.9438 KinEng = 641.4970 Temp = 297.2499
	-PotEng = -3958.4408 E_bond = 0.2171 E_angle = 1.2114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4665
	-E_coul = 27084.7536 E_long = -31753.0895 Press = -636.4336
	-Volume = 11010.1651
	+ 2 0.957009 4.48207e-06
	+ 2 104.52 0.0004101
	+---------------- Step 1750000 ----- CPU = 16690.0307 (sec) ----------------
	+TotEng = -3294.3613 KinEng = 638.4990 Temp = 295.8608
	+PotEng = -3932.8603 E_bond = 1.1601 E_angle = 4.2040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9824
	+E_coul = 27067.3863 E_long = -31734.5931 Press = -258.8826
	+Volume = 11101.7524
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 0.957018 9.12345e-06
	- 2 104.52 0.000625329
	----------------- Step 1755000 ----- CPU = 12882.5660 (sec) ----------------
	-TotEng = -3316.1610 KinEng = 629.7543 Temp = 291.8087
	-PotEng = -3945.9154 E_bond = 0.5024 E_angle = 1.2686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2029
	-E_coul = 27099.8849 E_long = -31756.7743 Press = -850.7965
	-Volume = 11045.4352
	+ 2 0.957061 8.15186e-06
	+ 2 104.52 0.000655715
	+---------------- Step 1755000 ----- CPU = 16735.4380 (sec) ----------------
	+TotEng = -3208.6172 KinEng = 652.1765 Temp = 302.1985
	+PotEng = -3860.7937 E_bond = 0.9047 E_angle = 2.0702
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.7521
	+E_coul = 27182.9687 E_long = -31735.4894 Press = -603.7459
	+Volume = 11131.7482
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 0.956997 9.44611e-06
	- 2 104.52 0.000690277
	----------------- Step 1760000 ----- CPU = 12917.9884 (sec) ----------------
	-TotEng = -3222.1817 KinEng = 667.2477 Temp = 309.1820
	-PotEng = -3889.4294 E_bond = 0.7780 E_angle = 2.8822
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.2084
	-E_coul = 27184.6254 E_long = -31754.9234 Press = -609.6090
	-Volume = 11211.1496
	+ 2 0.957042 5.52322e-06
	+ 2 104.52 0.000393878
	+---------------- Step 1760000 ----- CPU = 16781.0810 (sec) ----------------
	+TotEng = -3330.8147 KinEng = 623.4775 Temp = 288.9003
	+PotEng = -3954.2922 E_bond = 0.6344 E_angle = 2.2195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7195
	+E_coul = 27020.4823 E_long = -31735.3478 Press = 858.5604
	+Volume = 10648.2618
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 0.956929 9.8017e-06
	- 2 104.52 0.000964153
	----------------- Step 1765000 ----- CPU = 12952.4005 (sec) ----------------
	-TotEng = -3319.9910 KinEng = 609.9852 Temp = 282.6483
	-PotEng = -3929.9762 E_bond = 0.2753 E_angle = 0.8997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.0327
	-E_coul = 27106.9247 E_long = -31755.1087 Press = -586.4163
	-Volume = 11037.5772
	+ 2 0.957008 5.88549e-06
	+ 2 104.52 0.000577457
	+---------------- Step 1765000 ----- CPU = 16826.4260 (sec) ----------------
	+TotEng = -3297.7730 KinEng = 641.7639 Temp = 297.3736
	+PotEng = -3939.5369 E_bond = 1.3918 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 821.0247
	+E_coul = 26969.8353 E_long = -31734.0985 Press = 1300.5244
	+Volume = 11139.9642
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 0.957031 7.60625e-06
	- 2 104.52 0.000839652
	----------------- Step 1770000 ----- CPU = 12986.6943 (sec) ----------------
	-TotEng = -3321.7320 KinEng = 650.1599 Temp = 301.2640
	-PotEng = -3971.8918 E_bond = 0.8511 E_angle = 1.4483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.1100
	-E_coul = 27053.2839 E_long = -31756.5851 Press = -117.9544
	-Volume = 10927.5843
	+ 2 0.956997 5.63067e-06
	+ 2 104.52 0.000516422
	+---------------- Step 1770000 ----- CPU = 16872.5610 (sec) ----------------
	+TotEng = -3306.2721 KinEng = 632.7746 Temp = 293.2082
	+PotEng = -3939.0466 E_bond = 0.7999 E_angle = 0.4666
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.9591
	+E_coul = 27103.5901 E_long = -31737.8624 Press = -934.4849
	+Volume = 11229.0782
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 0.957005 8.14873e-06
	- 2 104.52 0.000728753
	----------------- Step 1775000 ----- CPU = 13021.5134 (sec) ----------------
	-TotEng = -3312.6982 KinEng = 648.7077 Temp = 300.5912
	-PotEng = -3961.4059 E_bond = 0.4900 E_angle = 0.5148
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0043
	-E_coul = 27032.1816 E_long = -31757.5966 Press = 320.0898
	-Volume = 10986.9999
	+ 2 0.957008 1.30721e-05
	+ 2 104.52 0.000728545
	+---------------- Step 1775000 ----- CPU = 16916.7880 (sec) ----------------
	+TotEng = -3299.7738 KinEng = 652.9927 Temp = 302.5767
	+PotEng = -3952.7665 E_bond = 1.1442 E_angle = 1.0585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5996
	+E_coul = 27034.2469 E_long = -31737.8157 Press = 155.4287
	+Volume = 10940.9096
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 0.957029 1.19732e-05
	- 2 104.52 0.000920808
	----------------- Step 1780000 ----- CPU = 13059.3084 (sec) ----------------
	-TotEng = -3268.0312 KinEng = 636.1559 Temp = 294.7750
	-PotEng = -3904.1871 E_bond = 0.0341 E_angle = 1.3259
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9490
	-E_coul = 27111.5613 E_long = -31753.0575 Press = 359.9906
	-Volume = 10869.1183
	+ 2 0.957052 5.12079e-06
	+ 2 104.52 0.000489961
	+---------------- Step 1780000 ----- CPU = 16964.4830 (sec) ----------------
	+TotEng = -3334.0401 KinEng = 629.0783 Temp = 291.4955
	+PotEng = -3963.1184 E_bond = 1.0971 E_angle = 0.7422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8777
	+E_coul = 26993.9302 E_long = -31739.7657 Press = 627.0998
	+Volume = 11065.5922
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 0.95696 1.10968e-05
	- 2 104.52 0.000871376
	----------------- Step 1785000 ----- CPU = 13097.7943 (sec) ----------------
	-TotEng = -3267.5464 KinEng = 645.9511 Temp = 299.3138
	-PotEng = -3913.4974 E_bond = 0.0474 E_angle = 1.0593
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3719
	-E_coul = 27130.2254 E_long = -31757.2013 Press = -284.8651
	-Volume = 10993.6673
	+ 2 0.95703 1.01247e-05
	+ 2 104.52 0.00110197
	+---------------- Step 1785000 ----- CPU = 17012.7254 (sec) ----------------
	+TotEng = -3268.2687 KinEng = 648.4335 Temp = 300.4641
	+PotEng = -3916.7023 E_bond = 0.8788 E_angle = 0.4020
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.1145
	+E_coul = 27128.3985 E_long = -31736.4961 Press = -602.2326
	+Volume = 11026.5487
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 0.957016 5.87981e-06
	- 2 104.52 0.000598537
	----------------- Step 1790000 ----- CPU = 13134.2339 (sec) ----------------
	-TotEng = -3210.6171 KinEng = 695.6874 Temp = 322.3601
	-PotEng = -3906.3045 E_bond = 0.3155 E_angle = 0.5593
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5430
	-E_coul = 27141.0915 E_long = -31754.8137 Press = -374.6314
	-Volume = 11200.7664
	+ 2 0.956999 1.71471e-05
	+ 2 104.52 0.00134014
	+---------------- Step 1790000 ----- CPU = 17060.8557 (sec) ----------------
	+TotEng = -3271.9441 KinEng = 649.4105 Temp = 300.9168
	+PotEng = -3921.3546 E_bond = 0.6489 E_angle = 0.6422
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5250
	+E_coul = 27066.0299 E_long = -31736.2006 Press = 195.8166
	+Volume = 11015.5383
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 0.956939 7.62129e-06
	- 2 104.52 0.000752175
	----------------- Step 1795000 ----- CPU = 13170.9327 (sec) ----------------
	-TotEng = -3244.0928 KinEng = 642.5812 Temp = 297.7523
	-PotEng = -3886.6740 E_bond = 0.4590 E_angle = 3.1441
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.7553
	-E_coul = 27155.8498 E_long = -31753.8821 Press = -241.6810
	-Volume = 10956.2272
	+ 2 0.956991 7.36077e-06
	+ 2 104.52 0.000858324
	+---------------- Step 1795000 ----- CPU = 17109.7396 (sec) ----------------
	+TotEng = -3276.5782 KinEng = 642.8745 Temp = 297.8882
	+PotEng = -3919.4527 E_bond = 0.7846 E_angle = 1.2278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0250
	+E_coul = 27126.7365 E_long = -31736.2267 Press = -419.9070
	+Volume = 10814.9297
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 0.956982 9.30525e-06
	- 2 104.52 0.000543779
	----------------- Step 1800000 ----- CPU = 13207.4463 (sec) ----------------
	-TotEng = -3330.4887 KinEng = 653.2384 Temp = 302.6905
	-PotEng = -3983.7271 E_bond = 0.3124 E_angle = 2.0041
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8826
	-E_coul = 27023.6164 E_long = -31753.5426 Press = 20.4027
	-Volume = 10852.8232
	+ 2 0.957013 7.83633e-06
	+ 2 104.52 0.000615347
	+---------------- Step 1800000 ----- CPU = 17157.0270 (sec) ----------------
	+TotEng = -3294.1251 KinEng = 641.5546 Temp = 297.2766
	+PotEng = -3935.6797 E_bond = 1.2994 E_angle = 0.9763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8829
	+E_coul = 27056.5657 E_long = -31736.4040 Press = 273.2838
	+Volume = 10915.7875
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 0.957007 6.69289e-06
	- 2 104.52 0.000466852
	----------------- Step 1805000 ----- CPU = 13243.7936 (sec) ----------------
	-TotEng = -3291.8426 KinEng = 634.6874 Temp = 294.0946
	-PotEng = -3926.5301 E_bond = 0.8686 E_angle = 1.5736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3629
	-E_coul = 27073.1290 E_long = -31753.4642 Press = 395.1757
	-Volume = 11019.4170
	+ 2 0.957078 1.73766e-05
	+ 2 104.52 0.00142302
	+---------------- Step 1805000 ----- CPU = 17205.7916 (sec) ----------------
	+TotEng = -3245.4740 KinEng = 672.8447 Temp = 311.7755
	+PotEng = -3918.3187 E_bond = 1.1446 E_angle = 1.2507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.0414
	+E_coul = 27084.5350 E_long = -31736.2904 Press = -0.5234
	+Volume = 11053.9931
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 0.95705 1.53746e-05
	- 2 104.52 0.00139673
	----------------- Step 1810000 ----- CPU = 13280.8089 (sec) ----------------
	-TotEng = -3345.1919 KinEng = 639.2273 Temp = 296.1982
	-PotEng = -3984.4192 E_bond = 0.7243 E_angle = 2.4185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.0793
	-E_coul = 27017.6595 E_long = -31752.3007 Press = -685.2435
	-Volume = 11086.3905
	+ 2 0.957023 4.81195e-06
	+ 2 104.52 0.000448163
	+---------------- Step 1810000 ----- CPU = 17253.7129 (sec) ----------------
	+TotEng = -3293.3350 KinEng = 675.9787 Temp = 313.2277
	+PotEng = -3969.3137 E_bond = 1.6329 E_angle = 1.8763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2795
	+E_coul = 27046.7499 E_long = -31736.8523 Press = -141.9181
	+Volume = 10760.1549
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 0.95699 1.13087e-05
	- 2 104.52 0.00145407
	----------------- Step 1815000 ----- CPU = 13318.0503 (sec) ----------------
	-TotEng = -3309.1656 KinEng = 630.5653 Temp = 292.1845
	-PotEng = -3939.7309 E_bond = 0.0902 E_angle = 1.5663
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2750
	-E_coul = 27037.3388 E_long = -31756.0012 Press = 402.5290
	-Volume = 11158.3701
	+ 2 0.956948 9.02247e-06
	+ 2 104.52 0.000863961
	+---------------- Step 1815000 ----- CPU = 17302.1050 (sec) ----------------
	+TotEng = -3333.7414 KinEng = 637.1420 Temp = 295.2319
	+PotEng = -3970.8834 E_bond = 0.3092 E_angle = 4.6374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7623
	+E_coul = 27075.2320 E_long = -31736.8242 Press = -1317.7367
	+Volume = 10840.0922
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 0.956995 6.76677e-06
	- 2 104.52 0.000524668
	----------------- Step 1820000 ----- CPU = 13355.3504 (sec) ----------------
	-TotEng = -3264.5466 KinEng = 670.6433 Temp = 310.7554
	-PotEng = -3935.1899 E_bond = 0.5693 E_angle = 0.9803
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4402
	-E_coul = 27080.7546 E_long = -31753.9343 Press = 148.5392
	-Volume = 10990.0018
	+ 2 0.95696 7.16269e-06
	+ 2 104.52 0.000788439
	+---------------- Step 1820000 ----- CPU = 17350.2289 (sec) ----------------
	+TotEng = -3336.9215 KinEng = 644.9584 Temp = 298.8538
	+PotEng = -3981.8799 E_bond = 2.6366 E_angle = 1.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.5328
	+E_coul = 27004.2849 E_long = -31738.4805 Press = 308.2947
	+Volume = 10815.3377
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 0.957032 6.96079e-06
	- 2 104.52 0.000486036
	----------------- Step 1825000 ----- CPU = 13392.0003 (sec) ----------------
	-TotEng = -3275.0068 KinEng = 640.4218 Temp = 296.7517
	-PotEng = -3915.4286 E_bond = 1.3549 E_angle = 2.7751
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.7272
	-E_coul = 27090.9346 E_long = -31754.2203 Press = 43.6708
	-Volume = 11270.9338
	+ 2 0.957 5.48962e-06
	+ 2 104.52 0.000404879
	+---------------- Step 1825000 ----- CPU = 17398.0912 (sec) ----------------
	+TotEng = -3303.5278 KinEng = 628.0178 Temp = 291.0041
	+PotEng = -3931.5456 E_bond = 0.9585 E_angle = 4.0375
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3253
	+E_coul = 27083.1149 E_long = -31738.9818 Press = -428.7272
	+Volume = 10895.7381
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 0.956971 5.59389e-06
	- 2 104.52 0.000452625
	----------------- Step 1830000 ----- CPU = 13429.0006 (sec) ----------------
	-TotEng = -3296.8774 KinEng = 644.6319 Temp = 298.7025
	-PotEng = -3941.5093 E_bond = 0.2194 E_angle = 2.1992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5597
	-E_coul = 27039.0508 E_long = -31755.5384 Press = 594.4294
	-Volume = 11015.8735
	+ 2 0.957009 7.99228e-06
	+ 2 104.52 0.000503309
	+---------------- Step 1830000 ----- CPU = 17446.2117 (sec) ----------------
	+TotEng = -3287.1961 KinEng = 633.5809 Temp = 293.5818
	+PotEng = -3920.7770 E_bond = 1.5339 E_angle = 3.4434
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.2019
	+E_coul = 27156.7959 E_long = -31734.7521 Press = -1475.7429
	+Volume = 10849.9248
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 0.957 5.88482e-06
	- 2 104.52 0.000463851
	----------------- Step 1835000 ----- CPU = 13465.4867 (sec) ----------------
	-TotEng = -3249.0334 KinEng = 639.7787 Temp = 296.4537
	-PotEng = -3888.8121 E_bond = 0.2792 E_angle = 2.7131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4733
	-E_coul = 27130.1373 E_long = -31755.4150 Press = -38.0041
	-Volume = 11238.0689
	+ 2 0.957042 5.88317e-06
	+ 2 104.52 0.000508966
	+---------------- Step 1835000 ----- CPU = 17494.2928 (sec) ----------------
	+TotEng = -3274.4192 KinEng = 691.1193 Temp = 320.2434
	+PotEng = -3965.5385 E_bond = 0.9019 E_angle = 1.6179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.0811
	+E_coul = 26999.7360 E_long = -31737.8753 Press = 438.2655
	+Volume = 11020.3809
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 0.956976 1.04797e-05
	- 2 104.52 0.000687523
	----------------- Step 1840000 ----- CPU = 13501.8332 (sec) ----------------
	-TotEng = -3274.8677 KinEng = 631.6885 Temp = 292.7050
	-PotEng = -3906.5562 E_bond = 2.4244 E_angle = 1.8557
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.3693
	-E_coul = 27102.9145 E_long = -31754.1202 Press = 473.6008
	-Volume = 11001.0061
	+ 2 0.956974 8.643e-06
	+ 2 104.52 0.000531554
	+---------------- Step 1840000 ----- CPU = 17542.1395 (sec) ----------------
	+TotEng = -3307.5453 KinEng = 635.9209 Temp = 294.6661
	+PotEng = -3943.4662 E_bond = 2.4841 E_angle = 2.2271
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6697
	+E_coul = 27030.2576 E_long = -31737.1047 Press = 612.1552
	+Volume = 10833.4780
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 0.957013 4.84677e-06
	- 2 104.52 0.000357606
	----------------- Step 1845000 ----- CPU = 13539.1837 (sec) ----------------
	-TotEng = -3319.6420 KinEng = 651.5521 Temp = 301.9092
	-PotEng = -3971.1941 E_bond = 0.3747 E_angle = 1.5598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3987
	-E_coul = 27026.7735 E_long = -31755.3008 Press = 79.8126
	-Volume = 10869.3783
	+ 2 0.956948 5.17103e-06
	+ 2 104.52 0.000408615
	+---------------- Step 1845000 ----- CPU = 17590.0240 (sec) ----------------
	+TotEng = -3246.3617 KinEng = 653.7057 Temp = 302.9071
	+PotEng = -3900.0675 E_bond = 1.4313 E_angle = 4.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.7115
	+E_coul = 27175.9251 E_long = -31738.6520 Press = -1427.1110
	+Volume = 11135.8353
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 0.957019 1.18601e-05
	- 2 104.52 0.000803444
	----------------- Step 1850000 ----- CPU = 13576.5097 (sec) ----------------
	-TotEng = -3198.7131 KinEng = 672.8224 Temp = 311.7652
	-PotEng = -3871.5355 E_bond = 0.4189 E_angle = 0.4030
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.5789
	-E_coul = 27201.3859 E_long = -31753.3222 Press = -765.9119
	-Volume = 11109.5252
	+ 2 0.956963 1.0239e-05
	+ 2 104.52 0.000685449
	+---------------- Step 1850000 ----- CPU = 17638.0873 (sec) ----------------
	+TotEng = -3329.8404 KinEng = 655.6435 Temp = 303.8050
	+PotEng = -3985.4839 E_bond = 1.8494 E_angle = 1.3418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5444
	+E_coul = 26967.7191 E_long = -31737.9386 Press = 417.1159
	+Volume = 11085.6671
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 0.95704 7.66556e-06
	- 2 104.52 0.000615605
	----------------- Step 1855000 ----- CPU = 13614.1123 (sec) ----------------
	-TotEng = -3290.7388 KinEng = 623.2793 Temp = 288.8084
	-PotEng = -3914.0181 E_bond = 0.1170 E_angle = 0.8877
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7158
	-E_coul = 27123.2989 E_long = -31755.0376 Press = -345.8591
	-Volume = 11117.3086
	+ 2 0.956979 1.42221e-05
	+ 2 104.52 0.000948358
	+---------------- Step 1855000 ----- CPU = 17685.4968 (sec) ----------------
	+TotEng = -3323.2342 KinEng = 650.9825 Temp = 301.6452
	+PotEng = -3974.2167 E_bond = 3.3286 E_angle = 0.6137
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.1923
	+E_coul = 26994.2040 E_long = -31734.5553 Press = -257.3238
	+Volume = 11211.6839
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 0.956977 5.97034e-06
	- 2 104.52 0.000651121
	----------------- Step 1860000 ----- CPU = 13650.8150 (sec) ----------------
	-TotEng = -3328.8683 KinEng = 640.9391 Temp = 296.9914
	-PotEng = -3969.8074 E_bond = 0.8188 E_angle = 0.9250
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9418
	-E_coul = 27043.0512 E_long = -31756.5442 Press = -581.3758
	-Volume = 11072.0615
	+ 2 0.957029 6.68623e-06
	+ 2 104.52 0.000456937
	+---------------- Step 1860000 ----- CPU = 17733.1978 (sec) ----------------
	+TotEng = -3303.9390 KinEng = 664.4305 Temp = 307.8766
	+PotEng = -3968.3695 E_bond = 0.7278 E_angle = 0.8487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6166
	+E_coul = 26988.0245 E_long = -31735.5870 Press = 499.6088
	+Volume = 11056.7880
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 0.956984 7.48569e-06
	- 2 104.52 0.000486435
	----------------- Step 1865000 ----- CPU = 13687.8162 (sec) ----------------
	-TotEng = -3281.7842 KinEng = 654.6748 Temp = 303.3561
	-PotEng = -3936.4590 E_bond = 0.1784 E_angle = 2.1611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5381
	-E_coul = 27107.4515 E_long = -31754.7881 Press = -629.3624
	-Volume = 11031.9695
	+ 2 0.95699 5.25444e-06
	+ 2 104.52 0.000516341
	+---------------- Step 1865000 ----- CPU = 17780.2949 (sec) ----------------
	+TotEng = -3257.5787 KinEng = 660.1926 Temp = 305.9129
	+PotEng = -3917.7713 E_bond = 1.5893 E_angle = 0.3071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1260
	+E_coul = 27080.4087 E_long = -31735.2024 Press = 205.0816
	+Volume = 11068.0230
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 0.956994 4.83943e-06
	- 2 104.52 0.000431083
	----------------- Step 1870000 ----- CPU = 13724.8760 (sec) ----------------
	-TotEng = -3298.6625 KinEng = 644.0867 Temp = 298.4499
	-PotEng = -3942.7492 E_bond = 0.5130 E_angle = 0.9629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9130
	-E_coul = 27070.2558 E_long = -31756.3940 Press = 128.9703
	-Volume = 10940.2209
	+ 2 0.956993 4.42897e-06
	+ 2 104.52 0.000432226
	+---------------- Step 1870000 ----- CPU = 17827.8956 (sec) ----------------
	+TotEng = -3316.5068 KinEng = 653.2475 Temp = 302.6947
	+PotEng = -3969.7543 E_bond = 1.7120 E_angle = 2.6960
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8528
	+E_coul = 27012.0650 E_long = -31737.0800 Press = 219.9920
	+Volume = 10874.1728
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 0.957008 4.46698e-06
	- 2 104.52 0.00044493
	----------------- Step 1875000 ----- CPU = 13761.6041 (sec) ----------------
	-TotEng = -3307.7694 KinEng = 647.1483 Temp = 299.8686
	-PotEng = -3954.9177 E_bond = 1.4188 E_angle = 2.1791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8586
	-E_coul = 27060.4611 E_long = -31754.8353 Press = -238.4263
	-Volume = 10849.9488
	+ 2 0.957034 7.57984e-06
	+ 2 104.52 0.000579246
	+---------------- Step 1875000 ----- CPU = 17875.4200 (sec) ----------------
	+TotEng = -3300.7782 KinEng = 641.9893 Temp = 297.4780
	+PotEng = -3942.7674 E_bond = 1.0898 E_angle = 1.1916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.4294
	+E_coul = 27040.2929 E_long = -31736.7712 Press = -13.7910
	+Volume = 11058.9377
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 0.956997 1.64757e-05
	- 2 104.52 0.0012384
	----------------- Step 1880000 ----- CPU = 13796.8087 (sec) ----------------
	-TotEng = -3285.7743 KinEng = 686.6814 Temp = 318.1870
	-PotEng = -3972.4557 E_bond = 0.0765 E_angle = 2.9689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0982
	-E_coul = 27001.0822 E_long = -31754.6815 Press = 447.7796
	-Volume = 11045.5164
	+ 2 0.956947 8.79465e-06
	+ 2 104.52 0.000800969
	+---------------- Step 1880000 ----- CPU = 17919.8924 (sec) ----------------
	+TotEng = -3327.7515 KinEng = 649.2890 Temp = 300.8605
	+PotEng = -3977.0405 E_bond = 1.1565 E_angle = 2.2769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8438
	+E_coul = 26956.7691 E_long = -31739.0868 Press = 1282.5198
	+Volume = 10784.6532
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 0.957048 6.71329e-06
	- 2 104.52 0.00060144
	----------------- Step 1885000 ----- CPU = 13832.7563 (sec) ----------------
	-TotEng = -3284.4731 KinEng = 648.6610 Temp = 300.5695
	-PotEng = -3933.1341 E_bond = 0.8740 E_angle = 0.7706
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3751
	-E_coul = 27085.8015 E_long = -31752.9554 Press = 189.7169
	-Volume = 10773.3722
	+ 2 0.957029 5.58641e-06
	+ 2 104.52 0.000488078
	+---------------- Step 1885000 ----- CPU = 17965.1972 (sec) ----------------
	+TotEng = -3350.8283 KinEng = 603.3595 Temp = 279.5782
	+PotEng = -3954.1878 E_bond = 1.9558 E_angle = 2.2053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3332
	+E_coul = 27032.1533 E_long = -31737.8354 Press = 38.9917
	+Volume = 10809.1722
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 0.957037 1.07983e-05
	- 2 104.52 0.000861084
	----------------- Step 1890000 ----- CPU = 13868.1551 (sec) ----------------
	-TotEng = -3250.4471 KinEng = 690.2106 Temp = 319.8223
	-PotEng = -3940.6576 E_bond = 0.5399 E_angle = 2.7270
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9472
	-E_coul = 27075.0799 E_long = -31754.9516 Press = 214.3553
	-Volume = 11053.1800
	+ 2 0.95698 5.78715e-06
	+ 2 104.52 0.000497769
	+---------------- Step 1890000 ----- CPU = 18010.5518 (sec) ----------------
	+TotEng = -3295.4616 KinEng = 666.9202 Temp = 309.0303
	+PotEng = -3962.3819 E_bond = 1.9518 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.7196
	+E_coul = 26968.5778 E_long = -31737.1363 Press = 1234.1435
	+Volume = 10908.3814
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 0.956967 7.93085e-06
	- 2 104.52 0.000646256
	----------------- Step 1895000 ----- CPU = 13902.8604 (sec) ----------------
	-TotEng = -3332.7688 KinEng = 672.2248 Temp = 311.4882
	-PotEng = -4004.9936 E_bond = 0.8685 E_angle = 6.0736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.2234
	-E_coul = 26920.9621 E_long = -31756.1212 Press = 1149.9107
	-Volume = 10948.6895
	+ 2 0.956997 1.08629e-05
	+ 2 104.52 0.000810739
	+---------------- Step 1895000 ----- CPU = 18055.4803 (sec) ----------------
	+TotEng = -3330.7965 KinEng = 612.1902 Temp = 283.6700
	+PotEng = -3942.9867 E_bond = 0.8763 E_angle = 1.4053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6997
	+E_coul = 27086.5161 E_long = -31737.4842 Press = -298.1072
	+Volume = 10783.9115
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 0.956994 9.47871e-06
	- 2 104.52 0.000624046
	----------------- Step 1900000 ----- CPU = 13938.5233 (sec) ----------------
	-TotEng = -3279.0303 KinEng = 651.2325 Temp = 301.7611
	-PotEng = -3930.2628 E_bond = 1.1441 E_angle = 2.3914
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1237
	-E_coul = 27091.1420 E_long = -31755.0641 Press = -124.6208
	-Volume = 10955.4003
	+ 2 0.956963 4.97044e-06
	+ 2 104.52 0.000485627
	+---------------- Step 1900000 ----- CPU = 18100.7662 (sec) ----------------
	+TotEng = -3307.9336 KinEng = 651.4661 Temp = 301.8693
	+PotEng = -3959.3996 E_bond = 0.5939 E_angle = 0.5695
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8999
	+E_coul = 27013.6812 E_long = -31740.1443 Press = 676.9874
	+Volume = 10889.1152
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 0.957013 7.68998e-06
	- 2 104.52 0.000603995
	----------------- Step 1905000 ----- CPU = 13975.6330 (sec) ----------------
	-TotEng = -3322.8069 KinEng = 653.6984 Temp = 302.9037
	-PotEng = -3976.5053 E_bond = 0.6626 E_angle = 1.6956
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6440
	-E_coul = 27054.3170 E_long = -31752.8245 Press = -541.9976
	-Volume = 10912.0413
	+ 2 0.957027 1.29693e-05
	+ 2 104.52 0.00113969
	+---------------- Step 1905000 ----- CPU = 18148.5665 (sec) ----------------
	+TotEng = -3311.4547 KinEng = 620.7947 Temp = 287.6571
	+PotEng = -3932.2494 E_bond = 0.2361 E_angle = 1.6242
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.8819
	+E_coul = 27104.2986 E_long = -31736.2902 Press = -391.0350
	+Volume = 10739.4901
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 0.957039 4.56237e-06
	- 2 104.52 0.00049379
	----------------- Step 1910000 ----- CPU = 14012.2551 (sec) ----------------
	-TotEng = -3257.9098 KinEng = 657.5751 Temp = 304.7000
	-PotEng = -3915.4849 E_bond = 0.9375 E_angle = 1.5442
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3321
	-E_coul = 27112.6181 E_long = -31755.9168 Press = -68.3145
	-Volume = 10941.5935
	+ 2 0.95706 8.61314e-06
	+ 2 104.52 0.000527818
	+---------------- Step 1910000 ----- CPU = 18196.8505 (sec) ----------------
	+TotEng = -3347.6901 KinEng = 612.9644 Temp = 284.0288
	+PotEng = -3960.6545 E_bond = 2.6058 E_angle = 0.9025
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.8038
	+E_coul = 27104.2252 E_long = -31736.1918 Press = -1642.2574
	+Volume = 10947.7446
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 0.956968 8.64283e-06
	- 2 104.52 0.00113216
	----------------- Step 1915000 ----- CPU = 14048.4173 (sec) ----------------
	-TotEng = -3243.9573 KinEng = 670.7618 Temp = 310.8103
	-PotEng = -3914.7191 E_bond = 1.3493 E_angle = 0.8332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7467
	-E_coul = 27114.1258 E_long = -31754.7741 Press = -178.0315
	-Volume = 11232.7482
	+ 2 0.957011 5.38254e-06
	+ 2 104.52 0.000493962
	+---------------- Step 1915000 ----- CPU = 18245.0595 (sec) ----------------
	+TotEng = -3339.9438 KinEng = 635.4252 Temp = 294.4365
	+PotEng = -3975.3691 E_bond = 2.8409 E_angle = 2.4007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.3271
	+E_coul = 26951.5830 E_long = -31737.5208 Press = 546.7694
	+Volume = 11046.2342
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 0.957012 9.44075e-06
	- 2 104.52 0.000503064
	----------------- Step 1920000 ----- CPU = 14084.6524 (sec) ----------------
	-TotEng = -3349.2938 KinEng = 647.2399 Temp = 299.9110
	-PotEng = -3996.5338 E_bond = 2.0207 E_angle = 0.9930
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2840
	-E_coul = 26999.5337 E_long = -31753.3652 Press = 45.7202
	-Volume = 10903.1166
	+ 2 0.957003 6.73837e-06
	+ 2 104.52 0.000487341
	+---------------- Step 1920000 ----- CPU = 18293.2547 (sec) ----------------
	+TotEng = -3269.4937 KinEng = 658.2411 Temp = 305.0086
	+PotEng = -3927.7347 E_bond = 1.9845 E_angle = 2.4380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.2565
	+E_coul = 27055.0969 E_long = -31735.5106 Press = 728.5068
	+Volume = 10832.7312
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 0.956942 5.2009e-06
	- 2 104.52 0.000550075
	----------------- Step 1925000 ----- CPU = 14121.3575 (sec) ----------------
	-TotEng = -3226.9472 KinEng = 673.6219 Temp = 312.1356
	-PotEng = -3900.5691 E_bond = 0.8358 E_angle = 2.0163
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5284
	-E_coul = 27120.7028 E_long = -31755.6525 Press = -78.6209
	-Volume = 11109.3412
	+ 2 0.956978 6.68442e-06
	+ 2 104.52 0.000657959
	+---------------- Step 1925000 ----- CPU = 18340.9450 (sec) ----------------
	+TotEng = -3329.8488 KinEng = 621.4757 Temp = 287.9727
	+PotEng = -3951.3245 E_bond = 0.5595 E_angle = 1.6438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6665
	+E_coul = 27058.9863 E_long = -31737.1805 Press = -530.2923
	+Volume = 11063.1986
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 0.956961 8.21372e-06
	- 2 104.52 0.000651323
	----------------- Step 1930000 ----- CPU = 14158.0917 (sec) ----------------
	-TotEng = -3249.7676 KinEng = 634.0492 Temp = 293.7988
	-PotEng = -3883.8168 E_bond = 1.5074 E_angle = 0.3308
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8382
	-E_coul = 27174.3200 E_long = -31755.8132 Press = 78.9768
	-Volume = 10871.2416
	+ 2 0.957011 4.84113e-06
	+ 2 104.52 0.000477614
	+---------------- Step 1930000 ----- CPU = 18388.5946 (sec) ----------------
	+TotEng = -3371.5053 KinEng = 650.9721 Temp = 301.6404
	+PotEng = -4022.4774 E_bond = 0.6302 E_angle = 2.2228
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0510
	+E_coul = 26930.3554 E_long = -31735.7369 Press = -17.6381
	+Volume = 11040.9196
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 0.956989 6.90837e-06
	- 2 104.52 0.000607843
	----------------- Step 1935000 ----- CPU = 14194.7589 (sec) ----------------
	-TotEng = -3256.8487 KinEng = 642.0550 Temp = 297.5085
	-PotEng = -3898.9037 E_bond = 0.4486 E_angle = 1.8225
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7264
	-E_coul = 27151.8372 E_long = -31754.7384 Press = 91.1159
	-Volume = 10756.6223
	+ 2 0.95703 7.28535e-06
	+ 2 104.52 0.000573541
	+---------------- Step 1935000 ----- CPU = 18437.3731 (sec) ----------------
	+TotEng = -3241.2551 KinEng = 666.0673 Temp = 308.6350
	+PotEng = -3907.3224 E_bond = 2.7455 E_angle = 2.2689
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 656.8306
	+E_coul = 27168.4006 E_long = -31737.5681 Press = -1188.2598
	+Volume = 11030.5777
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 0.957044 5.15261e-06
	- 2 104.52 0.000408907
	----------------- Step 1940000 ----- CPU = 14231.3391 (sec) ----------------
	-TotEng = -3260.3120 KinEng = 645.7028 Temp = 299.1988
	-PotEng = -3906.0148 E_bond = 1.1628 E_angle = 1.7286
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.5105
	-E_coul = 27053.6647 E_long = -31755.0815 Press = 1487.6943
	-Volume = 10879.7043
	+ 2 0.957051 7.82625e-06
	+ 2 104.52 0.000507891
	+---------------- Step 1940000 ----- CPU = 18484.7941 (sec) ----------------
	+TotEng = -3325.7232 KinEng = 623.0256 Temp = 288.6908
	+PotEng = -3948.7488 E_bond = 0.6834 E_angle = 1.2674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6518
	+E_coul = 27069.1768 E_long = -31738.5282 Press = -530.7905
	+Volume = 11051.2344
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 0.957047 1.61623e-05
	- 2 104.52 0.00156599
	----------------- Step 1945000 ----- CPU = 14267.9868 (sec) ----------------
	-TotEng = -3264.5131 KinEng = 667.9384 Temp = 309.5021
	-PotEng = -3932.4515 E_bond = 0.9841 E_angle = 1.7011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.3281
	-E_coul = 27095.1550 E_long = -31755.6199 Press = -61.4933
	-Volume = 10894.6422
	+ 2 0.957041 7.47425e-06
	+ 2 104.52 0.000414658
	+---------------- Step 1945000 ----- CPU = 18532.4577 (sec) ----------------
	+TotEng = -3327.9664 KinEng = 616.9613 Temp = 285.8808
	+PotEng = -3944.9277 E_bond = 0.9088 E_angle = 0.5895
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.0182
	+E_coul = 27055.8648 E_long = -31736.3090 Press = 604.8628
	+Volume = 10616.5594
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 0.957016 2.72562e-05
	- 2 104.52 0.00166511
	----------------- Step 1950000 ----- CPU = 14304.6533 (sec) ----------------
	-TotEng = -3281.7730 KinEng = 654.6728 Temp = 303.3552
	-PotEng = -3936.4458 E_bond = 0.5163 E_angle = 0.7763
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9786
	-E_coul = 27080.2528 E_long = -31754.9698 Press = -192.2659
	-Volume = 11025.3772
	+ 2 0.956999 7.69569e-06
	+ 2 104.52 0.000579507
	+---------------- Step 1950000 ----- CPU = 18580.2339 (sec) ----------------
	+TotEng = -3320.3166 KinEng = 657.1211 Temp = 304.4897
	+PotEng = -3977.4377 E_bond = 0.2219 E_angle = 2.9230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5904
	+E_coul = 26997.4777 E_long = -31737.6507 Press = -54.7152
	+Volume = 11049.6384
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 0.957022 4.84137e-06
	- 2 104.52 0.000412614
	----------------- Step 1955000 ----- CPU = 14342.6683 (sec) ----------------
	-TotEng = -3234.5337 KinEng = 666.6734 Temp = 308.9159
	-PotEng = -3901.2071 E_bond = 0.6751 E_angle = 1.2599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9073
	-E_coul = 27110.9381 E_long = -31752.9875 Press = 511.8861
	-Volume = 11010.6780
	+ 2 0.956976 1.216e-05
	+ 2 104.52 0.00153349
	+---------------- Step 1955000 ----- CPU = 18627.8147 (sec) ----------------
	+TotEng = -3264.6311 KinEng = 675.7439 Temp = 313.1189
	+PotEng = -3940.3751 E_bond = 2.0334 E_angle = 3.0291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2091
	+E_coul = 27031.6567 E_long = -31734.3033 Press = 764.6312
	+Volume = 10851.9400
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 0.95693 4.83428e-06
	- 2 104.52 0.000419643
	----------------- Step 1960000 ----- CPU = 14379.3733 (sec) ----------------
	-TotEng = -3283.9693 KinEng = 618.4969 Temp = 286.5924
	-PotEng = -3902.4662 E_bond = 1.0120 E_angle = 0.8067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2938
	-E_coul = 27117.0943 E_long = -31754.6731 Press = 426.5881
	-Volume = 10870.3662
	+ 2 0.95699 8.48691e-06
	+ 2 104.52 0.00061512
	+---------------- Step 1960000 ----- CPU = 18676.5493 (sec) ----------------
	+TotEng = -3308.5195 KinEng = 631.8878 Temp = 292.7973
	+PotEng = -3940.4073 E_bond = 3.5486 E_angle = 1.6922
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3123
	+E_coul = 27055.0216 E_long = -31735.9821 Press = -283.2373
	+Volume = 10947.6073
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 0.957074 4.85468e-06
	- 2 104.52 0.000553693
	----------------- Step 1965000 ----- CPU = 14415.3405 (sec) ----------------
	-TotEng = -3307.0727 KinEng = 658.2989 Temp = 305.0354
	-PotEng = -3965.3716 E_bond = 0.4931 E_angle = 1.8962
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5185
	-E_coul = 27036.4482 E_long = -31755.7277 Press = 17.6807
	-Volume = 11071.2021
	+ 2 0.956978 6.27681e-06
	+ 2 104.52 0.000480132
	+---------------- Step 1965000 ----- CPU = 18723.0000 (sec) ----------------
	+TotEng = -3268.1285 KinEng = 663.9854 Temp = 307.6704
	+PotEng = -3932.1140 E_bond = 1.6907 E_angle = 1.1645
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.1699
	+E_coul = 27022.3486 E_long = -31738.4876 Press = 1009.0134
	+Volume = 11057.8622
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 0.957021 1.33769e-05
	- 2 104.52 0.000728621
	----------------- Step 1970000 ----- CPU = 14451.5920 (sec) ----------------
	-TotEng = -3294.1738 KinEng = 642.2971 Temp = 297.6207
	-PotEng = -3936.4709 E_bond = 1.1545 E_angle = 0.8349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2517
	-E_coul = 27050.4265 E_long = -31753.1386 Press = 447.5191
	-Volume = 10941.6757
	+ 2 0.956956 5.40465e-06
	+ 2 104.52 0.000462651
	+---------------- Step 1970000 ----- CPU = 18769.8043 (sec) ----------------
	+TotEng = -3338.3301 KinEng = 634.6335 Temp = 294.0696
	+PotEng = -3972.9636 E_bond = 0.4771 E_angle = 1.9628
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7876
	+E_coul = 26979.6877 E_long = -31736.8788 Press = 485.1180
	+Volume = 11037.6740
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 0.957019 9.76477e-06
	- 2 104.52 0.000675492
	----------------- Step 1975000 ----- CPU = 14488.3954 (sec) ----------------
	-TotEng = -3231.3101 KinEng = 673.3607 Temp = 312.0146
	-PotEng = -3904.6709 E_bond = 0.6560 E_angle = 0.8101
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.1986
	-E_coul = 27132.2359 E_long = -31749.5714 Press = -275.3654
	-Volume = 11119.6174
	+ 2 0.956982 7.50841e-06
	+ 2 104.52 0.000512176
	+---------------- Step 1975000 ----- CPU = 18816.8856 (sec) ----------------
	+TotEng = -3341.9239 KinEng = 633.8873 Temp = 293.7238
	+PotEng = -3975.8111 E_bond = 1.3391 E_angle = 1.6183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.0370
	+E_coul = 27015.0547 E_long = -31736.8602 Press = -513.8174
	+Volume = 11185.9876
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 0.957119 6.21425e-06
	- 2 104.52 0.000460122
	----------------- Step 1980000 ----- CPU = 14526.0830 (sec) ----------------
	-TotEng = -3339.7428 KinEng = 644.0560 Temp = 298.4357
	-PotEng = -3983.7988 E_bond = 0.9123 E_angle = 0.9178
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3271
	-E_coul = 27040.7042 E_long = -31755.6603 Press = -138.4657
	-Volume = 10692.9318
	+ 2 0.956966 5.44033e-06
	+ 2 104.52 0.000572872
	+---------------- Step 1980000 ----- CPU = 18864.8934 (sec) ----------------
	+TotEng = -3237.5420 KinEng = 671.5949 Temp = 311.1964
	+PotEng = -3909.1369 E_bond = 0.6658 E_angle = 1.8762
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3851
	+E_coul = 27104.5916 E_long = -31735.6555 Press = -332.6153
	+Volume = 10948.0469
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 0.95701 4.42432e-06
	- 2 104.52 0.00064259
	----------------- Step 1985000 ----- CPU = 14563.0221 (sec) ----------------
	-TotEng = -3328.3566 KinEng = 660.4884 Temp = 306.0499
	-PotEng = -3988.8450 E_bond = 0.6222 E_angle = 1.6299
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.7403
	-E_coul = 26988.6022 E_long = -31755.4395 Press = 674.1836
	-Volume = 10929.8704
	+ 2 0.957027 6.15912e-06
	+ 2 104.52 0.000853542
	+---------------- Step 1985000 ----- CPU = 18913.1831 (sec) ----------------
	+TotEng = -3286.1743 KinEng = 641.4920 Temp = 297.2476
	+PotEng = -3927.6663 E_bond = 0.4656 E_angle = 3.8239
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7371
	+E_coul = 27066.3519 E_long = -31734.0448 Press = -140.7352
	+Volume = 11078.3293
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 0.957016 8.22314e-06
	- 2 104.52 0.000737377
	----------------- Step 1990000 ----- CPU = 14599.6398 (sec) ----------------
	-TotEng = -3213.3261 KinEng = 683.1425 Temp = 316.5472
	-PotEng = -3896.4686 E_bond = 0.8871 E_angle = 0.9828
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.0308
	-E_coul = 27133.2924 E_long = -31749.6615 Press = -244.1562
	-Volume = 11101.0239
	+ 2 0.957034 6.57687e-06
	+ 2 104.52 0.000489643
	+---------------- Step 1990000 ----- CPU = 18961.4078 (sec) ----------------
	+TotEng = -3317.0576 KinEng = 657.8739 Temp = 304.8385
	+PotEng = -3974.9316 E_bond = 1.1331 E_angle = 1.3301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9295
	+E_coul = 27001.5772 E_long = -31737.9014 Press = 91.4296
	+Volume = 11088.3398
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 0.957059 6.86068e-06
	- 2 104.52 0.000451512
	----------------- Step 1995000 ----- CPU = 14636.8454 (sec) ----------------
	-TotEng = -3339.2407 KinEng = 633.4968 Temp = 293.5429
	-PotEng = -3972.7375 E_bond = 1.0498 E_angle = 3.2637
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8756
	-E_coul = 27018.1348 E_long = -31754.0615 Press = 124.3294
	-Volume = 10922.1502
	+ 2 0.95701 4.7425e-06
	+ 2 104.52 0.000433122
	+---------------- Step 1995000 ----- CPU = 19009.9402 (sec) ----------------
	+TotEng = -3309.0458 KinEng = 648.9564 Temp = 300.7064
	+PotEng = -3958.0022 E_bond = 0.7988 E_angle = 1.5072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4452
	+E_coul = 26985.5850 E_long = -31738.3385 Press = 992.1787
	+Volume = 11022.3168
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 0.956965 5.03495e-06
	- 2 104.52 0.000389178
	----------------- Step 2000000 ----- CPU = 14673.9617 (sec) ----------------
	-TotEng = -3277.1666 KinEng = 648.6847 Temp = 300.5805
	-PotEng = -3925.8513 E_bond = 1.4257 E_angle = 2.8657
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7480
	-E_coul = 27080.4366 E_long = -31756.3273 Press = 395.9891
	-Volume = 10795.2144
	+ 2 0.957033 1.14314e-05
	+ 2 104.52 0.00119721
	+---------------- Step 2000000 ----- CPU = 19058.3472 (sec) ----------------
	+TotEng = -3338.8039 KinEng = 651.6728 Temp = 301.9651
	+PotEng = -3990.4767 E_bond = 0.1786 E_angle = 2.6130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5196
	+E_coul = 27031.4670 E_long = -31738.2549 Press = -826.9246
	+Volume = 10865.5761
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 0.956971 1.49185e-05
	- 2 104.52 0.00173833
	----------------- Step 2005000 ----- CPU = 14709.2861 (sec) ----------------
	-TotEng = -3308.1058 KinEng = 648.0004 Temp = 300.2634
	-PotEng = -3956.1062 E_bond = 1.5090 E_angle = 1.3970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7524
	-E_coul = 27040.6253 E_long = -31754.3899 Press = 451.6206
	-Volume = 10794.6850
	+ 2 0.956986 9.92551e-06
	+ 2 104.52 0.000898676
	+---------------- Step 2005000 ----- CPU = 19103.6213 (sec) ----------------
	+TotEng = -3276.5089 KinEng = 663.3352 Temp = 307.3691
	+PotEng = -3939.8441 E_bond = 0.6140 E_angle = 1.5074
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.1739
	+E_coul = 26992.3377 E_long = -31738.4772 Press = 1236.5333
	+Volume = 11126.2839
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 0.957013 4.8996e-06
	- 2 104.52 0.000419492
	----------------- Step 2010000 ----- CPU = 14743.9727 (sec) ----------------
	-TotEng = -3399.3446 KinEng = 620.0530 Temp = 287.3135
	-PotEng = -4019.3976 E_bond = 1.9679 E_angle = 2.6014
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2267
	-E_coul = 26927.9026 E_long = -31755.0961 Press = 467.0488
	-Volume = 10888.6635
	+ 2 0.956981 5.60134e-06
	+ 2 104.52 0.000505603
	+---------------- Step 2010000 ----- CPU = 19148.9602 (sec) ----------------
	+TotEng = -3275.8646 KinEng = 649.1820 Temp = 300.8109
	+PotEng = -3925.0466 E_bond = 0.5735 E_angle = 1.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.1899
	+E_coul = 27042.9860 E_long = -31739.2974 Press = 948.7912
	+Volume = 10880.4769
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 0.957007 8.19958e-06
	- 2 104.52 0.000526565
	----------------- Step 2015000 ----- CPU = 14779.6963 (sec) ----------------
	-TotEng = -3330.1436 KinEng = 648.5410 Temp = 300.5139
	-PotEng = -3978.6846 E_bond = 0.9274 E_angle = 1.8520
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2100
	-E_coul = 27020.3811 E_long = -31756.0552 Press = -257.5962
	-Volume = 11129.5273
	+ 2 0.956975 8.4519e-06
	+ 2 104.52 0.000597865
	+---------------- Step 2015000 ----- CPU = 19194.0490 (sec) ----------------
	+TotEng = -3376.4282 KinEng = 606.9883 Temp = 281.2597
	+PotEng = -3983.4166 E_bond = 0.2913 E_angle = 1.5534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.6653
	+E_coul = 26971.5780 E_long = -31737.5046 Press = 279.2555
	+Volume = 11072.4414
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 0.956994 5.44757e-06
	- 2 104.52 0.00046204
	----------------- Step 2020000 ----- CPU = 14813.6759 (sec) ----------------
	-TotEng = -3305.9316 KinEng = 669.2228 Temp = 310.0972
	-PotEng = -3975.1544 E_bond = 1.8811 E_angle = 2.7622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7073
	-E_coul = 26989.1031 E_long = -31755.6081 Press = 361.1375
	-Volume = 11116.3357
	+ 2 0.957002 4.63307e-06
	+ 2 104.52 0.000452049
	+---------------- Step 2020000 ----- CPU = 19240.3804 (sec) ----------------
	+TotEng = -3320.2395 KinEng = 639.3293 Temp = 296.2455
	+PotEng = -3959.5688 E_bond = 0.8911 E_angle = 1.5694
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.9325
	+E_coul = 27042.6631 E_long = -31738.6250 Press = -235.2539
	+Volume = 10950.7492
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 0.957105 1.10726e-05
	- 2 104.52 0.000599559
	----------------- Step 2025000 ----- CPU = 14847.5425 (sec) ----------------
	-TotEng = -3309.4435 KinEng = 659.4141 Temp = 305.5522
	-PotEng = -3968.8577 E_bond = 0.4213 E_angle = 3.0228
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6844
	-E_coul = 27029.6485 E_long = -31757.6345 Press = 248.7064
	-Volume = 10861.1406
	+ 2 0.956987 1.35275e-05
	+ 2 104.52 0.0011688
	+---------------- Step 2025000 ----- CPU = 19286.6688 (sec) ----------------
	+TotEng = -3277.1020 KinEng = 634.0404 Temp = 293.7948
	+PotEng = -3911.1424 E_bond = 2.2569 E_angle = 1.4463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.9536
	+E_coul = 27080.0650 E_long = -31739.8642 Press = 1116.5121
	+Volume = 10807.1391
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 0.956968 1.0912e-05
	- 2 104.52 0.00103996
	----------------- Step 2030000 ----- CPU = 14884.0594 (sec) ----------------
	-TotEng = -3269.8263 KinEng = 640.3664 Temp = 296.7260
	-PotEng = -3910.1927 E_bond = 0.2536 E_angle = 1.2897
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6504
	-E_coul = 27113.1128 E_long = -31757.4992 Press = 101.2168
	-Volume = 11033.9784
	+ 2 0.956976 5.22908e-06
	+ 2 104.52 0.000378366
	+---------------- Step 2030000 ----- CPU = 19335.0838 (sec) ----------------
	+TotEng = -3333.0836 KinEng = 654.2407 Temp = 303.1550
	+PotEng = -3987.3243 E_bond = 1.1288 E_angle = 1.2261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9868
	+E_coul = 26998.5037 E_long = -31734.1696 Press = -624.6502
	+Volume = 11164.3265
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 0.956967 7.47521e-06
	- 2 104.52 0.000496122
	----------------- Step 2035000 ----- CPU = 14920.9443 (sec) ----------------
	-TotEng = -3252.1072 KinEng = 678.7677 Temp = 314.5200
	-PotEng = -3930.8749 E_bond = 0.0400 E_angle = 1.2246
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7155
	-E_coul = 27067.2516 E_long = -31755.1066 Press = 232.7170
	-Volume = 11043.6859
	+ 2 0.956996 7.66432e-06
	+ 2 104.52 0.00050343
	+---------------- Step 2035000 ----- CPU = 19383.0334 (sec) ----------------
	+TotEng = -3297.8287 KinEng = 641.4121 Temp = 297.2106
	+PotEng = -3939.2408 E_bond = 1.2095 E_angle = 1.3809
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7264
	+E_coul = 26998.5150 E_long = -31737.0726 Press = 1245.8494
	+Volume = 10992.9062
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 0.956991 1.04218e-05
	- 2 104.52 0.00077097
	----------------- Step 2040000 ----- CPU = 14958.2997 (sec) ----------------
	-TotEng = -3296.4380 KinEng = 674.8366 Temp = 312.6985
	-PotEng = -3971.2746 E_bond = 0.1723 E_angle = 1.5116
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.3817
	-E_coul = 26976.1769 E_long = -31753.5170 Press = 1352.8616
	-Volume = 10885.0245
	+ 2 0.956994 6.35607e-06
	+ 2 104.52 0.000570012
	+---------------- Step 2040000 ----- CPU = 19430.1079 (sec) ----------------
	+TotEng = -3233.6381 KinEng = 699.5078 Temp = 324.1303
	+PotEng = -3933.1459 E_bond = 1.3633 E_angle = 1.3288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3490
	+E_coul = 27071.2297 E_long = -31736.4167 Press = 344.2476
	+Volume = 10953.3475
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 0.956994 5.6155e-06
	- 2 104.52 0.000392626
	----------------- Step 2045000 ----- CPU = 14995.9885 (sec) ----------------
	-TotEng = -3228.3532 KinEng = 667.6895 Temp = 309.3867
	-PotEng = -3896.0427 E_bond = 0.7438 E_angle = 0.4056
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 639.8249
	-E_coul = 27217.4956 E_long = -31754.5126 Press = -1680.0099
	-Volume = 11076.1455
	+ 2 0.957025 5.74219e-06
	+ 2 104.52 0.000416179
	+---------------- Step 2045000 ----- CPU = 19477.4213 (sec) ----------------
	+TotEng = -3272.4951 KinEng = 645.4685 Temp = 299.0902
	+PotEng = -3917.9637 E_bond = 0.3431 E_angle = 1.7647
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.9749
	+E_coul = 27111.1138 E_long = -31738.1602 Press = -540.5494
	+Volume = 10932.3781
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 0.956986 5.21621e-06
	- 2 104.52 0.000412985
	----------------- Step 2050000 ----- CPU = 15033.5142 (sec) ----------------
	-TotEng = -3257.2762 KinEng = 668.3249 Temp = 309.6811
	-PotEng = -3925.6010 E_bond = 0.4843 E_angle = 0.7886
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 805.4177
	-E_coul = 27021.3060 E_long = -31753.5976 Press = 1710.5890
	-Volume = 10946.9969
	+ 2 0.956999 5.70922e-06
	+ 2 104.52 0.000407692
	+---------------- Step 2050000 ----- CPU = 19525.4067 (sec) ----------------
	+TotEng = -3271.4469 KinEng = 636.2323 Temp = 294.8104
	+PotEng = -3907.6792 E_bond = 0.7360 E_angle = 1.4134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.2741
	+E_coul = 27116.8138 E_long = -31737.9165 Press = -465.1142
	+Volume = 11258.9620
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 0.956986 4.60511e-06
	- 2 104.52 0.000480322
	----------------- Step 2055000 ----- CPU = 15070.0628 (sec) ----------------
	-TotEng = -3279.6427 KinEng = 662.2234 Temp = 306.8539
	-PotEng = -3941.8661 E_bond = 0.7201 E_angle = 0.7503
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8506
	-E_coul = 27098.4110 E_long = -31750.5980 Press = -602.1690
	-Volume = 10981.2651
	+ 2 0.956979 6.82178e-06
	+ 2 104.52 0.000508389
	+---------------- Step 2055000 ----- CPU = 19573.8658 (sec) ----------------
	+TotEng = -3233.6244 KinEng = 681.6684 Temp = 315.8641
	+PotEng = -3915.2928 E_bond = 1.6679 E_angle = 2.0495
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.1845
	+E_coul = 27141.1656 E_long = -31737.3603 Press = -214.2213
	+Volume = 10668.4942
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 0.956964 6.41402e-06
	- 2 104.52 0.000541542
	----------------- Step 2060000 ----- CPU = 15106.5036 (sec) ----------------
	-TotEng = -3234.1694 KinEng = 668.4016 Temp = 309.7167
	-PotEng = -3902.5710 E_bond = 0.7602 E_angle = 0.9767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4125
	-E_coul = 27108.7201 E_long = -31754.4404 Press = 356.9131
	-Volume = 11196.6314
	+ 2 0.956982 1.04228e-05
	+ 2 104.52 0.000911313
	+---------------- Step 2060000 ----- CPU = 19621.6740 (sec) ----------------
	+TotEng = -3235.5520 KinEng = 686.6353 Temp = 318.1656
	+PotEng = -3922.1873 E_bond = 0.4376 E_angle = 0.4875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1524
	+E_coul = 27086.1996 E_long = -31739.4643 Press = -162.3332
	+Volume = 11101.2497
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 0.956928 4.10307e-06
	- 2 104.52 0.000393076
	----------------- Step 2065000 ----- CPU = 15144.4265 (sec) ----------------
	-TotEng = -3296.8728 KinEng = 629.5232 Temp = 291.7017
	-PotEng = -3926.3960 E_bond = 0.6306 E_angle = 1.9791
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6137
	-E_coul = 27062.3982 E_long = -31755.0177 Press = 327.2182
	-Volume = 11063.4928
	+ 2 0.956948 5.17018e-06
	+ 2 104.52 0.00045293
	+---------------- Step 2065000 ----- CPU = 19669.6657 (sec) ----------------
	+TotEng = -3290.4359 KinEng = 663.6591 Temp = 307.5192
	+PotEng = -3954.0950 E_bond = 1.5997 E_angle = 0.8790
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5463
	+E_coul = 27028.5017 E_long = -31738.6219 Press = 154.5374
	+Volume = 11099.9248
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 0.956983 5.19998e-06
	- 2 104.52 0.000411178
	----------------- Step 2070000 ----- CPU = 15180.8093 (sec) ----------------
	-TotEng = -3291.6548 KinEng = 663.2538 Temp = 307.3314
	-PotEng = -3954.9086 E_bond = 0.6268 E_angle = 1.7131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.3192
	-E_coul = 27059.2525 E_long = -31753.8202 Press = -223.8784
	-Volume = 11041.8063
	+ 2 0.957011 5.38749e-06
	+ 2 104.52 0.000414238
	+---------------- Step 2070000 ----- CPU = 19715.8782 (sec) ----------------
	+TotEng = -3306.4723 KinEng = 663.2714 Temp = 307.3395
	+PotEng = -3969.7437 E_bond = 0.7878 E_angle = 0.9632
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5043
	+E_coul = 26991.1388 E_long = -31735.1378 Press = 432.9307
	+Volume = 11004.0755
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 0.957007 7.63562e-06
	- 2 104.52 0.000431001
	----------------- Step 2075000 ----- CPU = 15217.6995 (sec) ----------------
	-TotEng = -3245.8875 KinEng = 632.6836 Temp = 293.1661
	-PotEng = -3878.5711 E_bond = 0.5230 E_angle = 1.8061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0442
	-E_coul = 27153.7417 E_long = -31755.6861 Press = 248.1321
	-Volume = 10931.6711
	+ 2 0.956973 4.94026e-06
	+ 2 104.52 0.00040874
	+---------------- Step 2075000 ----- CPU = 19762.6821 (sec) ----------------
	+TotEng = -3262.1671 KinEng = 609.1078 Temp = 282.2418
	+PotEng = -3871.2749 E_bond = 0.5834 E_angle = 2.2190
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.6084
	+E_coul = 27162.1590 E_long = -31732.8447 Press = -314.5225
	+Volume = 11030.6751
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 0.956973 8.35979e-06
	- 2 104.52 0.000494163
	----------------- Step 2080000 ----- CPU = 15254.3832 (sec) ----------------
	-TotEng = -3253.1504 KinEng = 665.2594 Temp = 308.2607
	-PotEng = -3918.4097 E_bond = 0.5161 E_angle = 1.2696
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7823
	-E_coul = 27090.1031 E_long = -31753.0808 Press = 227.7026
	-Volume = 11135.3613
	+ 2 0.956944 6.10331e-06
	+ 2 104.52 0.000514957
	+---------------- Step 2080000 ----- CPU = 19810.8662 (sec) ----------------
	+TotEng = -3272.7655 KinEng = 650.9092 Temp = 301.6113
	+PotEng = -3923.6747 E_bond = 0.0707 E_angle = 1.1610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6955
	+E_coul = 27049.8265 E_long = -31738.4282 Press = 768.5741
	+Volume = 10927.7605
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 0.95699 9.77228e-06
	- 2 104.52 0.000880813
	----------------- Step 2085000 ----- CPU = 15290.2365 (sec) ----------------
	-TotEng = -3315.7365 KinEng = 655.2108 Temp = 303.6045
	-PotEng = -3970.9472 E_bond = 0.7215 E_angle = 0.7026
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0092
	-E_coul = 27099.7683 E_long = -31756.1487 Press = -1855.9923
	-Volume = 11382.0878
	+ 2 0.957002 7.25198e-06
	+ 2 104.52 0.000529256
	+---------------- Step 2085000 ----- CPU = 19859.7333 (sec) ----------------
	+TotEng = -3281.1454 KinEng = 619.6945 Temp = 287.1473
	+PotEng = -3900.8399 E_bond = 1.1070 E_angle = 2.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3546
	+E_coul = 27120.4206 E_long = -31737.5221 Press = -154.0545
	+Volume = 10972.7950
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 0.956976 6.58977e-06
	- 2 104.52 0.000458803
	----------------- Step 2090000 ----- CPU = 15326.5298 (sec) ----------------
	-TotEng = -3251.1409 KinEng = 676.4676 Temp = 313.4542
	-PotEng = -3927.6085 E_bond = 0.6104 E_angle = 1.8067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6538
	-E_coul = 27116.4964 E_long = -31756.1757 Press = -333.9295
	-Volume = 10991.2649
	+ 2 0.956936 1.47767e-05
	+ 2 104.52 0.00108554
	+---------------- Step 2090000 ----- CPU = 19908.8817 (sec) ----------------
	+TotEng = -3302.0930 KinEng = 642.1813 Temp = 297.5670
	+PotEng = -3944.2743 E_bond = 0.6030 E_angle = 1.7903
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2160
	+E_coul = 27103.8954 E_long = -31740.7790 Press = -1119.0600
	+Volume = 11095.9380
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 0.956956 5.79218e-06
	- 2 104.52 0.000489861
	----------------- Step 2095000 ----- CPU = 15362.8457 (sec) ----------------
	-TotEng = -3299.6577 KinEng = 632.9496 Temp = 293.2893
	-PotEng = -3932.6073 E_bond = 0.1044 E_angle = 3.0590
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.3701
	-E_coul = 27104.0379 E_long = -31751.1788 Press = -724.5673
	-Volume = 11212.1084
	+ 2 0.956959 6.96884e-06
	+ 2 104.52 0.000622127
	+---------------- Step 2095000 ----- CPU = 19956.9536 (sec) ----------------
	+TotEng = -3189.3338 KinEng = 654.9500 Temp = 303.4836
	+PotEng = -3844.2838 E_bond = 1.1135 E_angle = 1.7955
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.3118
	+E_coul = 27204.2093 E_long = -31736.7138 Press = -514.2800
	+Volume = 11083.8060
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 0.957029 1.05574e-05
	- 2 104.52 0.000885468
	----------------- Step 2100000 ----- CPU = 15398.7766 (sec) ----------------
	-TotEng = -3325.7308 KinEng = 619.8845 Temp = 287.2354
	-PotEng = -3945.6154 E_bond = 1.0685 E_angle = 1.2316
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.5716
	-E_coul = 27013.8011 E_long = -31753.2882 Press = 852.5203
	-Volume = 10940.4776
	+ 2 0.956979 5.07322e-06
	+ 2 104.52 0.000615103
	+---------------- Step 2100000 ----- CPU = 20005.7425 (sec) ----------------
	+TotEng = -3287.5210 KinEng = 681.8768 Temp = 315.9607
	+PotEng = -3969.3979 E_bond = 0.2870 E_angle = 1.9300
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5446
	+E_coul = 27043.6286 E_long = -31735.7880 Press = -413.3333
	+Volume = 11000.4286
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 0.95703 6.51576e-06
	- 2 104.52 0.000627209
	----------------- Step 2105000 ----- CPU = 15435.4485 (sec) ----------------
	-TotEng = -3289.8511 KinEng = 637.3560 Temp = 295.3311
	-PotEng = -3927.2071 E_bond = 1.3993 E_angle = 1.9265
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0280
	-E_coul = 27095.3967 E_long = -31753.9576 Press = -278.4588
	-Volume = 11094.1319
	+ 2 0.957026 9.04336e-06
	+ 2 104.52 0.000501992
	+---------------- Step 2105000 ----- CPU = 20053.2857 (sec) ----------------
	+TotEng = -3241.8813 KinEng = 667.2425 Temp = 309.1796
	+PotEng = -3909.1237 E_bond = 1.7366 E_angle = 2.5910
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8766
	+E_coul = 27065.5907 E_long = -31738.9187 Press = 867.0908
	+Volume = 10918.3228
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 0.956993 4.67029e-06
	- 2 104.52 0.000409414
	----------------- Step 2110000 ----- CPU = 15471.8137 (sec) ----------------
	-TotEng = -3331.7607 KinEng = 654.9921 Temp = 303.5031
	-PotEng = -3986.7527 E_bond = 1.3801 E_angle = 2.4487
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4068
	-E_coul = 27023.7010 E_long = -31756.6893 Press = -38.6561
	-Volume = 10830.3905
	+ 2 0.957028 1.98762e-05
	+ 2 104.52 0.00142427
	+---------------- Step 2110000 ----- CPU = 20102.0142 (sec) ----------------
	+TotEng = -3268.8078 KinEng = 665.5042 Temp = 308.3741
	+PotEng = -3934.3120 E_bond = 1.9327 E_angle = 1.2948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7268
	+E_coul = 27044.2345 E_long = -31736.5008 Press = 567.4897
	+Volume = 10788.4492
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 0.956982 6.20433e-06
	- 2 104.52 0.000774047
	----------------- Step 2115000 ----- CPU = 15508.5433 (sec) ----------------
	-TotEng = -3289.0281 KinEng = 638.8168 Temp = 296.0080
	-PotEng = -3927.8449 E_bond = 1.0463 E_angle = 2.9873
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7756
	-E_coul = 27025.4151 E_long = -31753.0693 Press = 1144.5012
	-Volume = 11045.4308
	+ 2 0.956982 7.21593e-06
	+ 2 104.52 0.000710691
	+---------------- Step 2115000 ----- CPU = 20150.4450 (sec) ----------------
	+TotEng = -3252.0067 KinEng = 667.7603 Temp = 309.4195
	+PotEng = -3919.7670 E_bond = 0.6100 E_angle = 2.0363
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.9924
	+E_coul = 27142.0436 E_long = -31735.4493 Press = -1040.2239
	+Volume = 11060.5154
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 0.957056 6.64277e-06
	- 2 104.52 0.000553405
	----------------- Step 2120000 ----- CPU = 15544.5834 (sec) ----------------
	-TotEng = -3312.4665 KinEng = 638.9839 Temp = 296.0854
	-PotEng = -3951.4504 E_bond = 1.4262 E_angle = 1.6062
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.0967
	-E_coul = 27042.7451 E_long = -31754.3246 Press = 147.3722
	-Volume = 11145.9547
	+ 2 0.95702 6.05763e-06
	+ 2 104.52 0.000493375
	+---------------- Step 2120000 ----- CPU = 20198.1650 (sec) ----------------
	+TotEng = -3251.5119 KinEng = 676.6157 Temp = 313.5229
	+PotEng = -3928.1276 E_bond = 1.1879 E_angle = 1.1231
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6958
	+E_coul = 27038.4768 E_long = -31732.6113 Press = 458.1767
	+Volume = 11134.4462
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 0.957003 5.77804e-06
	- 2 104.52 0.000478871
	----------------- Step 2125000 ----- CPU = 15580.9191 (sec) ----------------
	-TotEng = -3355.8516 KinEng = 637.9361 Temp = 295.5999
	-PotEng = -3993.7877 E_bond = 1.1743 E_angle = 0.6362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.7129
	-E_coul = 26944.3453 E_long = -31751.6564 Press = 771.2933
	-Volume = 11008.2922
	+ 2 0.956966 8.13861e-06
	+ 2 104.52 0.000748499
	+---------------- Step 2125000 ----- CPU = 20245.3642 (sec) ----------------
	+TotEng = -3303.5851 KinEng = 677.2868 Temp = 313.8338
	+PotEng = -3980.8719 E_bond = 0.6385 E_angle = 2.2926
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4964
	+E_coul = 26964.0786 E_long = -31736.3780 Press = 611.6923
	+Volume = 11050.8254
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 0.957013 4.30406e-06
	- 2 104.52 0.000440909
	----------------- Step 2130000 ----- CPU = 15616.0180 (sec) ----------------
	-TotEng = -3280.4111 KinEng = 649.0582 Temp = 300.7536
	-PotEng = -3929.4693 E_bond = 0.5398 E_angle = 1.1084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4161
	-E_coul = 27123.5364 E_long = -31755.0700 Press = -366.0329
	-Volume = 10767.5965
	+ 2 0.957029 1.2768e-05
	+ 2 104.52 0.00112209
	+---------------- Step 2130000 ----- CPU = 20291.2426 (sec) ----------------
	+TotEng = -3197.9831 KinEng = 698.1501 Temp = 323.5012
	+PotEng = -3896.1332 E_bond = 0.6354 E_angle = 2.4860
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5102
	+E_coul = 27089.3573 E_long = -31736.1221 Press = 556.0986
	+Volume = 11102.4422
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 0.957058 7.4066e-06
	- 2 104.52 0.000619743
	----------------- Step 2135000 ----- CPU = 15650.7244 (sec) ----------------
	-TotEng = -3339.0690 KinEng = 640.0487 Temp = 296.5788
	-PotEng = -3979.1177 E_bond = 0.4579 E_angle = 2.4359
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4915
	-E_coul = 27039.4362 E_long = -31756.9392 Press = -128.1865
	-Volume = 10905.1400
	+ 2 0.95696 6.05079e-06
	+ 2 104.52 0.000488414
	+---------------- Step 2135000 ----- CPU = 20337.2121 (sec) ----------------
	+TotEng = -3293.6827 KinEng = 621.1522 Temp = 287.8228
	+PotEng = -3914.8349 E_bond = 0.3172 E_angle = 1.4180
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2547
	+E_coul = 27049.0227 E_long = -31734.8476 Press = 1012.9126
	+Volume = 10813.5303
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 0.95699 1.03554e-05
	- 2 104.52 0.00062245
	----------------- Step 2140000 ----- CPU = 15685.7672 (sec) ----------------
	-TotEng = -3360.5271 KinEng = 624.3220 Temp = 289.2916
	-PotEng = -3984.8491 E_bond = 0.2640 E_angle = 1.5714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.3075
	-E_coul = 26971.4894 E_long = -31752.4813 Press = 841.7278
	-Volume = 10952.6475
	+ 2 0.956966 4.76881e-06
	+ 2 104.52 0.000432965
	+---------------- Step 2140000 ----- CPU = 20382.0633 (sec) ----------------
	+TotEng = -3290.0084 KinEng = 638.8968 Temp = 296.0451
	+PotEng = -3928.9052 E_bond = 0.9558 E_angle = 2.7360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.2393
	+E_coul = 27091.8355 E_long = -31738.6717 Press = -176.5957
	+Volume = 10897.8525
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 0.956946 5.12292e-06
	- 2 104.52 0.000475067
	----------------- Step 2145000 ----- CPU = 15720.2677 (sec) ----------------
	-TotEng = -3355.2514 KinEng = 629.4502 Temp = 291.6678
	-PotEng = -3984.7016 E_bond = 1.0677 E_angle = 0.8577
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3663
	-E_coul = 26988.3372 E_long = -31752.3304 Press = 647.8159
	-Volume = 10854.5642
	+ 2 0.956928 5.35552e-06
	+ 2 104.52 0.00054203
	+---------------- Step 2145000 ----- CPU = 20426.4427 (sec) ----------------
	+TotEng = -3244.5867 KinEng = 644.1071 Temp = 298.4594
	+PotEng = -3888.6938 E_bond = 0.1297 E_angle = 0.7319
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8811
	+E_coul = 27136.7942 E_long = -31735.2306 Press = -227.9857
	+Volume = 11092.2877
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 0.957066 7.44063e-06
	- 2 104.52 0.000607598
	----------------- Step 2150000 ----- CPU = 15756.2754 (sec) ----------------
	-TotEng = -3331.6733 KinEng = 673.2115 Temp = 311.9454
	-PotEng = -4004.8847 E_bond = 0.3201 E_angle = 0.9313
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.7546
	-E_coul = 27011.0854 E_long = -31754.9761 Press = -405.3197
	-Volume = 10878.0339
	+ 2 0.956965 6.24372e-06
	+ 2 104.52 0.000486739
	+---------------- Step 2150000 ----- CPU = 20471.9683 (sec) ----------------
	+TotEng = -3289.9806 KinEng = 679.6605 Temp = 314.9337
	+PotEng = -3969.6411 E_bond = 0.7061 E_angle = 1.8213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5626
	+E_coul = 27009.2020 E_long = -31735.9331 Press = 136.6924
	+Volume = 11115.4344
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 0.956953 8.38363e-06
	- 2 104.52 0.000513803
	----------------- Step 2155000 ----- CPU = 15793.5210 (sec) ----------------
	-TotEng = -3262.3662 KinEng = 628.7432 Temp = 291.3402
	-PotEng = -3891.1094 E_bond = 1.7820 E_angle = 0.9088
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.9586
	-E_coul = 27127.1324 E_long = -31751.8912 Press = 92.4387
	-Volume = 10999.5381
	+ 2 0.957016 6.07932e-06
	+ 2 104.52 0.000429598
	+---------------- Step 2155000 ----- CPU = 20520.0328 (sec) ----------------
	+TotEng = -3272.6039 KinEng = 631.1520 Temp = 292.4564
	+PotEng = -3903.7559 E_bond = 0.4308 E_angle = 1.0178
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4066
	+E_coul = 27100.4068 E_long = -31734.0178 Press = 258.9165
	+Volume = 10905.5975
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 0.956971 6.03098e-06
	- 2 104.52 0.000660008
	----------------- Step 2160000 ----- CPU = 15830.1033 (sec) ----------------
	-TotEng = -3289.2999 KinEng = 656.6329 Temp = 304.2634
	-PotEng = -3945.9328 E_bond = 1.5545 E_angle = 2.1599
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7526
	-E_coul = 27043.5703 E_long = -31755.9701 Press = 542.3903
	-Volume = 10886.9244
	+ 2 0.956949 7.62147e-06
	+ 2 104.52 0.000504499
	+---------------- Step 2160000 ----- CPU = 20568.2971 (sec) ----------------
	+TotEng = -3286.1642 KinEng = 621.1290 Temp = 287.8120
	+PotEng = -3907.2932 E_bond = 1.2285 E_angle = 2.2815
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.8650
	+E_coul = 27069.6932 E_long = -31736.3614 Press = 514.9692
	+Volume = 11099.8765
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 0.95705 6.15134e-06
	- 2 104.52 0.000576253
	----------------- Step 2165000 ----- CPU = 15866.6191 (sec) ----------------
	-TotEng = -3305.8862 KinEng = 638.1353 Temp = 295.6922
	-PotEng = -3944.0215 E_bond = 1.3481 E_angle = 1.7853
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.9555
	-E_coul = 27020.5724 E_long = -31756.6828 Press = 999.5621
	-Volume = 11000.2462
	+ 2 0.957038 4.44542e-06
	+ 2 104.52 0.000412884
	+---------------- Step 2165000 ----- CPU = 20617.0123 (sec) ----------------
	+TotEng = -3266.2856 KinEng = 651.2900 Temp = 301.7877
	+PotEng = -3917.5756 E_bond = 0.0580 E_angle = 1.2364
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.1624
	+E_coul = 27050.9956 E_long = -31734.0280 Press = 1142.3026
	+Volume = 10863.9628
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 0.95704 1.46118e-05
	- 2 104.52 0.00145565
	----------------- Step 2170000 ----- CPU = 15903.1281 (sec) ----------------
	-TotEng = -3324.4990 KinEng = 610.9646 Temp = 283.1022
	-PotEng = -3935.4636 E_bond = 2.3992 E_angle = 2.6014
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1013
	-E_coul = 27052.8514 E_long = -31754.4169 Press = 768.2913
	-Volume = 10882.9309
	+ 2 0.957054 5.22967e-06
	+ 2 104.52 0.000480017
	+---------------- Step 2170000 ----- CPU = 20665.8253 (sec) ----------------
	+TotEng = -3272.9273 KinEng = 675.8234 Temp = 313.1557
	+PotEng = -3948.7506 E_bond = 0.8222 E_angle = 2.5224
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3045
	+E_coul = 27065.0106 E_long = -31734.4103 Press = -399.8811
	+Volume = 11090.4381
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 0.957048 5.2915e-06
	- 2 104.52 0.000475023
	----------------- Step 2175000 ----- CPU = 15939.8001 (sec) ----------------
	-TotEng = -3319.5455 KinEng = 639.9431 Temp = 296.5299
	-PotEng = -3959.4886 E_bond = 0.9807 E_angle = 0.2662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2212
	-E_coul = 27056.6503 E_long = -31755.6069 Press = -457.5575
	-Volume = 11159.5720
	+ 2 0.956982 4.94784e-06
	+ 2 104.52 0.000392245
	+---------------- Step 2175000 ----- CPU = 20713.2448 (sec) ----------------
	+TotEng = -3266.1540 KinEng = 637.6785 Temp = 295.4805
	+PotEng = -3903.8324 E_bond = 0.5856 E_angle = 1.0879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2844
	+E_coul = 27164.9715 E_long = -31737.7619 Press = -956.2105
	+Volume = 11002.4208
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 0.957036 6.8848e-06
	- 2 104.52 0.000492483
	----------------- Step 2180000 ----- CPU = 15976.8436 (sec) ----------------
	-TotEng = -3355.9544 KinEng = 614.0861 Temp = 284.5486
	-PotEng = -3970.0406 E_bond = 1.5864 E_angle = 1.2906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8558
	-E_coul = 27042.6739 E_long = -31756.4471 Press = -374.1309
	-Volume = 10954.5426
	+ 2 0.956987 9.19998e-06
	+ 2 104.52 0.00079501
	+---------------- Step 2180000 ----- CPU = 20760.7640 (sec) ----------------
	+TotEng = -3317.9472 KinEng = 639.3141 Temp = 296.2384
	+PotEng = -3957.2613 E_bond = 0.6007 E_angle = 1.4514
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2271
	+E_coul = 27046.8431 E_long = -31739.3837 Press = -214.9931
	+Volume = 11034.7589
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 0.957057 5.84455e-06
	- 2 104.52 0.000570651
	----------------- Step 2185000 ----- CPU = 16014.7286 (sec) ----------------
	-TotEng = -3306.8298 KinEng = 648.7294 Temp = 300.6012
	-PotEng = -3955.5592 E_bond = 1.8529 E_angle = 1.0228
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0277
	-E_coul = 27087.9313 E_long = -31754.3939 Press = 85.3291
	-Volume = 10633.1798
	+ 2 0.957003 5.91898e-06
	+ 2 104.52 0.000498249
	+---------------- Step 2185000 ----- CPU = 20809.2151 (sec) ----------------
	+TotEng = -3327.0166 KinEng = 635.7150 Temp = 294.5707
	+PotEng = -3962.7315 E_bond = 1.7686 E_angle = 1.8819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.4634
	+E_coul = 27034.7576 E_long = -31738.6031 Press = -268.1233
	+Volume = 11044.5061
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 0.956978 4.34326e-06
	- 2 104.52 0.000404813
	----------------- Step 2190000 ----- CPU = 16051.9540 (sec) ----------------
	-TotEng = -3289.4547 KinEng = 664.9104 Temp = 308.0990
	-PotEng = -3954.3651 E_bond = 0.6515 E_angle = 1.1374
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.4527
	-E_coul = 27102.6876 E_long = -31752.2942 Press = -469.9278
	-Volume = 10775.4059
	+ 2 0.957003 1.53275e-05
	+ 2 104.52 0.00175724
	+---------------- Step 2190000 ----- CPU = 20856.7820 (sec) ----------------
	+TotEng = -3320.4345 KinEng = 671.3130 Temp = 311.0658
	+PotEng = -3991.7475 E_bond = 2.6866 E_angle = 0.4724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9522
	+E_coul = 26973.5280 E_long = -31737.3867 Press = 532.8270
	+Volume = 10817.5013
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 0.95699 1.06403e-05
	- 2 104.52 0.000557986
	----------------- Step 2195000 ----- CPU = 16089.4446 (sec) ----------------
	-TotEng = -3264.9434 KinEng = 664.2585 Temp = 307.7969
	-PotEng = -3929.2020 E_bond = 1.0352 E_angle = 0.8257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7611
	-E_coul = 27130.2612 E_long = -31755.0852 Press = -860.9898
	-Volume = 11061.7801
	+ 2 0.956958 7.19369e-06
	+ 2 104.52 0.000731135
	+---------------- Step 2195000 ----- CPU = 20904.5214 (sec) ----------------
	+TotEng = -3294.8474 KinEng = 657.1361 Temp = 304.4966
	+PotEng = -3951.9835 E_bond = 0.4338 E_angle = 1.2635
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3162
	+E_coul = 27044.6057 E_long = -31734.6028 Press = -628.9591
	+Volume = 11347.6522
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 0.956992 4.6984e-06
	- 2 104.52 0.000381586
	----------------- Step 2200000 ----- CPU = 16126.8347 (sec) ----------------
	-TotEng = -3307.2353 KinEng = 637.4334 Temp = 295.3670
	-PotEng = -3944.6687 E_bond = 0.5280 E_angle = 1.1215
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.3163
	-E_coul = 27067.3737 E_long = -31752.0082 Press = 186.0611
	-Volume = 10855.6598
	+ 2 0.957036 4.53987e-06
	+ 2 104.52 0.000380317
	+---------------- Step 2200000 ----- CPU = 20952.4474 (sec) ----------------
	+TotEng = -3314.6488 KinEng = 632.8135 Temp = 293.2263
	+PotEng = -3947.4623 E_bond = 1.0934 E_angle = 1.8395
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2157
	+E_coul = 27015.0773 E_long = -31737.6882 Press = 608.4468
	+Volume = 11019.8283
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 0.957001 6.24766e-06
	- 2 104.52 0.000416375
	----------------- Step 2205000 ----- CPU = 16163.3624 (sec) ----------------
	-TotEng = -3266.4511 KinEng = 645.9537 Temp = 299.3150
	-PotEng = -3912.4048 E_bond = 0.2879 E_angle = 1.4656
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0611
	-E_coul = 27111.0654 E_long = -31753.2847 Press = 136.8855
	-Volume = 11011.0948
	+ 2 0.957005 6.15414e-06
	+ 2 104.52 0.000479957
	+---------------- Step 2205000 ----- CPU = 21000.5588 (sec) ----------------
	+TotEng = -3239.6451 KinEng = 675.7127 Temp = 313.1044
	+PotEng = -3915.3578 E_bond = 2.6551 E_angle = 1.1257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.6816
	+E_coul = 27122.4983 E_long = -31737.3185 Press = -662.9655
	+Volume = 10948.1892
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 0.95696 1.43046e-05
	- 2 104.52 0.00139301
	----------------- Step 2210000 ----- CPU = 16200.1997 (sec) ----------------
	-TotEng = -3327.0762 KinEng = 658.6577 Temp = 305.2017
	-PotEng = -3985.7339 E_bond = 0.3402 E_angle = 1.1682
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3499
	-E_coul = 27018.7303 E_long = -31752.3225 Press = 281.9891
	-Volume = 10815.1871
	+ 2 0.957039 9.45652e-06
	+ 2 104.52 0.000830135
	+---------------- Step 2210000 ----- CPU = 21048.9573 (sec) ----------------
	+TotEng = -3280.3908 KinEng = 652.7087 Temp = 302.4451
	+PotEng = -3933.0995 E_bond = 3.7132 E_angle = 0.9099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1792
	+E_coul = 27086.4879 E_long = -31734.3897 Press = -782.5441
	+Volume = 11051.2318
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 0.957018 4.47691e-06
	- 2 104.52 0.000404693
	----------------- Step 2215000 ----- CPU = 16237.7721 (sec) ----------------
	-TotEng = -3421.6793 KinEng = 600.7655 Temp = 278.3762
	-PotEng = -4022.4448 E_bond = 1.6675 E_angle = 2.1326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6656
	-E_coul = 27015.8634 E_long = -31756.7739 Press = -1609.1790
	-Volume = 11086.3811
	+ 2 0.956987 7.15381e-06
	+ 2 104.52 0.000736267
	+---------------- Step 2215000 ----- CPU = 21096.9820 (sec) ----------------
	+TotEng = -3270.8423 KinEng = 632.7816 Temp = 293.2115
	+PotEng = -3903.6239 E_bond = 1.1865 E_angle = 0.6571
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.1570
	+E_coul = 27054.8842 E_long = -31736.5087 Press = 1407.9303
	+Volume = 10822.9341
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 0.957039 7.12495e-06
	- 2 104.52 0.000698839
	----------------- Step 2220000 ----- CPU = 16274.6862 (sec) ----------------
	-TotEng = -3306.7579 KinEng = 668.4451 Temp = 309.7368
	-PotEng = -3975.2030 E_bond = 0.4688 E_angle = 2.7539
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4796
	-E_coul = 27000.1880 E_long = -31758.0932 Press = 539.9109
	-Volume = 11078.1584
	+ 2 0.956947 5.19294e-06
	+ 2 104.52 0.000443711
	+---------------- Step 2220000 ----- CPU = 21144.9085 (sec) ----------------
	+TotEng = -3273.8395 KinEng = 618.8056 Temp = 286.7354
	+PotEng = -3892.6451 E_bond = 1.3302 E_angle = 1.8402
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3363
	+E_coul = 27121.3066 E_long = -31733.4584 Press = 185.5441
	+Volume = 10937.0451
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 0.95699 7.60397e-06
	- 2 104.52 0.000416013
	----------------- Step 2225000 ----- CPU = 16310.6555 (sec) ----------------
	-TotEng = -3280.7074 KinEng = 637.2335 Temp = 295.2744
	-PotEng = -3917.9409 E_bond = 0.7936 E_angle = 0.9686
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.4378
	-E_coul = 27086.8155 E_long = -31752.9564 Press = 198.2035
	-Volume = 11159.0111
	+ 2 0.957015 8.88246e-06
	+ 2 104.52 0.000814162
	+---------------- Step 2225000 ----- CPU = 21192.2360 (sec) ----------------
	+TotEng = -3355.7500 KinEng = 622.2403 Temp = 288.3270
	+PotEng = -3977.9904 E_bond = 0.8435 E_angle = 0.5897
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4522
	+E_coul = 26988.7628 E_long = -31736.6385 Press = -88.1458
	+Volume = 11197.6972
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 0.956989 1.05624e-05
	- 2 104.52 0.000706948
	----------------- Step 2230000 ----- CPU = 16346.8261 (sec) ----------------
	-TotEng = -3345.2483 KinEng = 639.1874 Temp = 296.1797
	-PotEng = -3984.4357 E_bond = 0.6067 E_angle = 0.3323
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.6592
	-E_coul = 27000.7771 E_long = -31757.8110 Press = 43.8107
	-Volume = 11073.6424
	+ 2 0.956966 4.2675e-06
	+ 2 104.52 0.000374729
	+---------------- Step 2230000 ----- CPU = 21239.7664 (sec) ----------------
	+TotEng = -3340.9118 KinEng = 629.4039 Temp = 291.6463
	+PotEng = -3970.3157 E_bond = 0.5177 E_angle = 2.1909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.2565
	+E_coul = 27055.2136 E_long = -31736.4945 Press = -713.0786
	+Volume = 10846.5685
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 0.957012 5.87613e-06
	- 2 104.52 0.000510733
	----------------- Step 2235000 ----- CPU = 16383.4931 (sec) ----------------
	-TotEng = -3287.1087 KinEng = 651.8145 Temp = 302.0307
	-PotEng = -3938.9232 E_bond = 1.1692 E_angle = 0.8271
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5198
	-E_coul = 27048.3514 E_long = -31751.7907 Press = 231.7414
	-Volume = 11075.6844
	+ 2 0.957022 8.81386e-06
	+ 2 104.52 0.00058838
	+---------------- Step 2235000 ----- CPU = 21287.3847 (sec) ----------------
	+TotEng = -3312.1637 KinEng = 668.4165 Temp = 309.7236
	+PotEng = -3980.5802 E_bond = 0.2461 E_angle = 1.2266
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1102
	+E_coul = 26983.1306 E_long = -31736.2938 Press = 665.8778
	+Volume = 10814.5630
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 0.956961 7.65789e-06
	- 2 104.52 0.000512357
	----------------- Step 2240000 ----- CPU = 16420.4526 (sec) ----------------
	-TotEng = -3317.5408 KinEng = 631.7053 Temp = 292.7128
	-PotEng = -3949.2461 E_bond = 1.1027 E_angle = 3.1935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0180
	-E_coul = 27052.6186 E_long = -31756.1789 Press = 537.6823
	-Volume = 10878.6603
	+ 2 0.95704 1.06728e-05
	+ 2 104.52 0.000678074
	+---------------- Step 2240000 ----- CPU = 21335.7327 (sec) ----------------
	+TotEng = -3293.5311 KinEng = 651.4771 Temp = 301.8744
	+PotEng = -3945.0082 E_bond = 2.0080 E_angle = 1.9256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6706
	+E_coul = 27071.1065 E_long = -31739.7188 Press = -491.1946
	+Volume = 11045.1366
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 0.957018 6.15992e-06
	- 2 104.52 0.000727762
	----------------- Step 2245000 ----- CPU = 16457.5966 (sec) ----------------
	-TotEng = -3313.2136 KinEng = 632.1515 Temp = 292.9195
	-PotEng = -3945.3650 E_bond = 0.6353 E_angle = 2.3137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.2792
	-E_coul = 27007.7333 E_long = -31757.3265 Press = 1294.5069
	-Volume = 10918.3102
	+ 2 0.956987 5.29612e-06
	+ 2 104.52 0.00043066
	+---------------- Step 2245000 ----- CPU = 21383.3355 (sec) ----------------
	+TotEng = -3238.2400 KinEng = 640.6319 Temp = 296.8491
	+PotEng = -3878.8719 E_bond = 1.4058 E_angle = 2.9383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5683
	+E_coul = 27175.3988 E_long = -31733.1830 Press = -1089.1387
	+Volume = 11226.9158
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 0.956935 4.95861e-06
	- 2 104.52 0.00041818
	----------------- Step 2250000 ----- CPU = 16495.1002 (sec) ----------------
	-TotEng = -3267.5049 KinEng = 660.3597 Temp = 305.9903
	-PotEng = -3927.8646 E_bond = 0.5408 E_angle = 1.3137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0078
	-E_coul = 27113.1954 E_long = -31755.9222 Press = -310.0723
	-Volume = 11066.4048
	+ 2 0.956973 4.59917e-06
	+ 2 104.52 0.000375651
	+---------------- Step 2250000 ----- CPU = 21431.1082 (sec) ----------------
	+TotEng = -3255.8854 KinEng = 630.5709 Temp = 292.1871
	+PotEng = -3886.4563 E_bond = 1.6758 E_angle = 1.0710
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.5268
	+E_coul = 27147.0518 E_long = -31735.7818 Press = -945.5488
	+Volume = 11275.1501
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 0.95698 7.13919e-06
	- 2 104.52 0.000525365
	----------------- Step 2255000 ----- CPU = 16530.6744 (sec) ----------------
	-TotEng = -3254.0032 KinEng = 667.3321 Temp = 309.2211
	-PotEng = -3921.3352 E_bond = 1.4110 E_angle = 1.6678
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.1290
	-E_coul = 27135.4941 E_long = -31757.0371 Press = -702.3071
	-Volume = 11191.9444
	+ 2 0.956939 9.67457e-06
	+ 2 104.52 0.000872883
	+---------------- Step 2255000 ----- CPU = 21477.1219 (sec) ----------------
	+TotEng = -3240.1982 KinEng = 664.5739 Temp = 307.9431
	+PotEng = -3904.7721 E_bond = 0.4312 E_angle = 1.0194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 630.8492
	+E_coul = 27200.1352 E_long = -31737.2072 Press = -1687.2300
	+Volume = 11021.2675
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 0.957025 1.39617e-05
	- 2 104.52 0.00112678
	----------------- Step 2260000 ----- CPU = 16566.7700 (sec) ----------------
	-TotEng = -3232.3698 KinEng = 653.9303 Temp = 303.0111
	-PotEng = -3886.3001 E_bond = 1.3397 E_angle = 0.6513
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0147
	-E_coul = 27111.5900 E_long = -31753.8958 Press = 455.6929
	-Volume = 11146.8586
	+ 2 0.95703 1.29798e-05
	+ 2 104.52 0.000648982
	+---------------- Step 2260000 ----- CPU = 21522.4420 (sec) ----------------
	+TotEng = -3282.9730 KinEng = 631.7931 Temp = 292.7534
	+PotEng = -3914.7661 E_bond = 0.2268 E_angle = 2.7072
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2744
	+E_coul = 27078.1758 E_long = -31734.1503 Press = 54.1039
	+Volume = 10922.9634
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 0.957016 7.7442e-06
	- 2 104.52 0.000703867
	----------------- Step 2265000 ----- CPU = 16602.2306 (sec) ----------------
	-TotEng = -3309.0372 KinEng = 678.1316 Temp = 314.2253
	-PotEng = -3987.1688 E_bond = 1.0984 E_angle = 2.4887
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.5191
	-E_coul = 26978.4221 E_long = -31754.6971 Press = 758.7342
	-Volume = 10934.9039
	+ 2 0.957035 7.42468e-06
	+ 2 104.52 0.000545054
	+---------------- Step 2265000 ----- CPU = 21567.9080 (sec) ----------------
	+TotEng = -3301.7104 KinEng = 653.1486 Temp = 302.6489
	+PotEng = -3954.8591 E_bond = 0.2881 E_angle = 2.9493
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.6599
	+E_coul = 27087.7145 E_long = -31736.4709 Press = -1186.7152
	+Volume = 11170.4930
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 0.957015 6.24316e-06
	- 2 104.52 0.000451279
	----------------- Step 2270000 ----- CPU = 16637.2861 (sec) ----------------
	-TotEng = -3359.9518 KinEng = 631.3406 Temp = 292.5438
	-PotEng = -3991.2924 E_bond = 1.3630 E_angle = 1.9848
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.2885
	-E_coul = 26965.2533 E_long = -31754.1820 Press = 1011.7723
	-Volume = 10797.0769
	+ 2 0.957024 5.52326e-06
	+ 2 104.52 0.000443451
	+---------------- Step 2270000 ----- CPU = 21613.6141 (sec) ----------------
	+TotEng = -3276.3431 KinEng = 655.3466 Temp = 303.6674
	+PotEng = -3931.6897 E_bond = 0.9047 E_angle = 1.3519
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4984
	+E_coul = 27024.4585 E_long = -31736.9032 Press = 1610.4770
	+Volume = 10609.9167
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 0.956985 7.07993e-06
	- 2 104.52 0.000646094
	----------------- Step 2275000 ----- CPU = 16672.2644 (sec) ----------------
	-TotEng = -3247.7795 KinEng = 654.1189 Temp = 303.0985
	-PotEng = -3901.8983 E_bond = 1.2409 E_angle = 1.0028
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.0054
	-E_coul = 27141.6950 E_long = -31754.8424 Press = -243.6310
	-Volume = 11001.3159
	+ 2 0.956992 6.51295e-06
	+ 2 104.52 0.00078878
	+---------------- Step 2275000 ----- CPU = 21659.3208 (sec) ----------------
	+TotEng = -3291.9280 KinEng = 656.6596 Temp = 304.2758
	+PotEng = -3948.5875 E_bond = 0.3875 E_angle = 1.3777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5863
	+E_coul = 27067.6736 E_long = -31737.6127 Press = -224.7311
	+Volume = 10948.0592
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 0.95695 6.4273e-06
	- 2 104.52 0.000653
	----------------- Step 2280000 ----- CPU = 16708.9303 (sec) ----------------
	-TotEng = -3318.6150 KinEng = 628.2914 Temp = 291.1308
	-PotEng = -3946.9064 E_bond = 1.7676 E_angle = 1.1444
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0228
	-E_coul = 27069.1202 E_long = -31753.9614 Press = -558.8779
	-Volume = 11225.6178
	+ 2 0.956976 1.00514e-05
	+ 2 104.52 0.000610357
	+---------------- Step 2280000 ----- CPU = 21707.4904 (sec) ----------------
	+TotEng = -3316.6588 KinEng = 666.2796 Temp = 308.7334
	+PotEng = -3982.9384 E_bond = 0.8079 E_angle = 0.5722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4979
	+E_coul = 27013.4251 E_long = -31738.2415 Press = -698.5822
	+Volume = 11131.2260
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 0.956964 5.13006e-06
	- 2 104.52 0.000586929
	----------------- Step 2285000 ----- CPU = 16746.0528 (sec) ----------------
	-TotEng = -3355.4872 KinEng = 649.2747 Temp = 300.8539
	-PotEng = -4004.7619 E_bond = 2.1013 E_angle = 3.5081
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1525
	-E_coul = 26977.8721 E_long = -31759.3958 Press = 586.4222
	-Volume = 10820.1741
	+ 2 0.956969 5.29663e-06
	+ 2 104.52 0.000496851
	+---------------- Step 2285000 ----- CPU = 21754.5157 (sec) ----------------
	+TotEng = -3277.8060 KinEng = 651.2660 Temp = 301.7766
	+PotEng = -3929.0719 E_bond = 0.5906 E_angle = 1.7032
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1332
	+E_coul = 27055.2896 E_long = -31733.7885 Press = 58.8377
	+Volume = 11168.5988
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 0.956978 5.97301e-06
	- 2 104.52 0.000802053
	----------------- Step 2290000 ----- CPU = 16782.7657 (sec) ----------------
	-TotEng = -3305.4522 KinEng = 646.4512 Temp = 299.5456
	-PotEng = -3951.9034 E_bond = 2.0783 E_angle = 0.9279
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0199
	-E_coul = 27053.5626 E_long = -31756.4921 Press = -115.3278
	-Volume = 11015.7085
	+ 2 0.956987 1.54635e-05
	+ 2 104.52 0.00140327
	+---------------- Step 2290000 ----- CPU = 21801.5926 (sec) ----------------
	+TotEng = -3267.9925 KinEng = 649.9538 Temp = 301.1685
	+PotEng = -3917.9463 E_bond = 0.9597 E_angle = 1.3229
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.6025
	+E_coul = 27105.0128 E_long = -31736.8441 Press = -84.0372
	+Volume = 10847.6606
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 0.957004 1.57563e-05
	- 2 104.52 0.00182076
	----------------- Step 2295000 ----- CPU = 16820.2697 (sec) ----------------
	-TotEng = -3323.0740 KinEng = 664.7265 Temp = 308.0138
	-PotEng = -3987.8006 E_bond = 1.2692 E_angle = 1.1906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5633
	-E_coul = 27056.0080 E_long = -31754.8317 Press = -1058.1709
	-Volume = 11185.8764
	+ 2 0.957012 9.78794e-06
	+ 2 104.52 0.00083845
	+---------------- Step 2295000 ----- CPU = 21849.5624 (sec) ----------------
	+TotEng = -3257.6843 KinEng = 630.7442 Temp = 292.2674
	+PotEng = -3888.4285 E_bond = 0.6379 E_angle = 1.3116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.0510
	+E_coul = 27153.2627 E_long = -31738.6917 Press = -155.5156
	+Volume = 10913.0700
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 0.956949 9.80361e-06
	- 2 104.52 0.000886959
	----------------- Step 2300000 ----- CPU = 16857.4870 (sec) ----------------
	-TotEng = -3366.2365 KinEng = 627.3095 Temp = 290.6759
	-PotEng = -3993.5460 E_bond = 1.7865 E_angle = 0.9817
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 839.6803
	-E_coul = 26919.0367 E_long = -31755.0312 Press = 1730.3297
	-Volume = 10869.1012
	+ 2 0.956953 4.976e-06
	+ 2 104.52 0.0005661
	+---------------- Step 2300000 ----- CPU = 21897.7477 (sec) ----------------
	+TotEng = -3290.0187 KinEng = 656.3824 Temp = 304.1474
	+PotEng = -3946.4011 E_bond = 0.1122 E_angle = 2.6029
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8571
	+E_coul = 27092.0043 E_long = -31735.9775 Press = -987.7793
	+Volume = 10967.0908
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 0.95701 9.335e-06
	- 2 104.52 0.000688484
	----------------- Step 2305000 ----- CPU = 16894.9713 (sec) ----------------
	-TotEng = -3246.2489 KinEng = 654.3444 Temp = 303.2030
	-PotEng = -3900.5933 E_bond = 1.4339 E_angle = 5.3904
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3615
	-E_coul = 27086.8811 E_long = -31752.6601 Press = 699.6405
	-Volume = 10974.0753
	+ 2 0.956934 8.14907e-06
	+ 2 104.52 0.000871308
	+---------------- Step 2305000 ----- CPU = 21946.1602 (sec) ----------------
	+TotEng = -3224.3595 KinEng = 661.4308 Temp = 306.4867
	+PotEng = -3885.7903 E_bond = 0.2302 E_angle = 2.4210
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 642.5722
	+E_coul = 27205.2238 E_long = -31736.2375 Press = -1501.8498
	+Volume = 11108.9386
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 0.956957 9.93648e-06
	- 2 104.52 0.000953413
	----------------- Step 2310000 ----- CPU = 16931.3211 (sec) ----------------
	-TotEng = -3367.4279 KinEng = 660.3143 Temp = 305.9693
	-PotEng = -4027.7422 E_bond = 1.5650 E_angle = 3.0926
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.2649
	-E_coul = 26948.0348 E_long = -31756.6995 Press = -87.6661
	-Volume = 10931.9811
	+ 2 0.957031 7.64921e-06
	+ 2 104.52 0.000755676
	+---------------- Step 2310000 ----- CPU = 21993.6880 (sec) ----------------
	+TotEng = -3357.6972 KinEng = 610.4385 Temp = 282.8584
	+PotEng = -3968.1357 E_bond = 0.8202 E_angle = 0.7568
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.6377
	+E_coul = 27041.2717 E_long = -31738.6221 Press = -538.1882
	+Volume = 11094.5928
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 0.957043 6.53865e-06
	- 2 104.52 0.000518591
	----------------- Step 2315000 ----- CPU = 16968.4420 (sec) ----------------
	-TotEng = -3269.1038 KinEng = 649.4456 Temp = 300.9330
	-PotEng = -3918.5493 E_bond = 0.0468 E_angle = 1.1868
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4394
	-E_coul = 27086.3335 E_long = -31751.5558 Press = 51.0650
	-Volume = 11221.3551
	+ 2 0.95692 6.27253e-06
	+ 2 104.52 0.000453879
	+---------------- Step 2315000 ----- CPU = 22042.1586 (sec) ----------------
	+TotEng = -3341.3473 KinEng = 640.4876 Temp = 296.7822
	+PotEng = -3981.8349 E_bond = 0.0952 E_angle = 1.1038
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2288
	+E_coul = 26996.7984 E_long = -31735.0611 Press = -109.7200
	+Volume = 11072.4413
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 0.957019 5.44922e-06
	- 2 104.52 0.000438822
	----------------- Step 2320000 ----- CPU = 17005.8879 (sec) ----------------
	-TotEng = -3267.0210 KinEng = 671.0233 Temp = 310.9315
	-PotEng = -3938.0443 E_bond = 0.6039 E_angle = 2.8275
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.9556
	-E_coul = 27106.5750 E_long = -31757.0062 Press = -452.7964
	-Volume = 11024.1166
	+ 2 0.957083 8.13305e-06
	+ 2 104.52 0.000781041
	+---------------- Step 2320000 ----- CPU = 22090.4636 (sec) ----------------
	+TotEng = -3256.3365 KinEng = 682.7237 Temp = 316.3531
	+PotEng = -3939.0603 E_bond = 0.6076 E_angle = 0.9394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.0266
	+E_coul = 27084.1947 E_long = -31732.8285 Press = -694.4769
	+Volume = 11143.2988
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 0.956971 7.15163e-06
	- 2 104.52 0.000583737
	----------------- Step 2325000 ----- CPU = 17042.8984 (sec) ----------------
	-TotEng = -3300.0417 KinEng = 641.6074 Temp = 297.3011
	-PotEng = -3941.6491 E_bond = 0.4798 E_angle = 1.3295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1704
	-E_coul = 27101.9993 E_long = -31755.6280 Press = -647.3657
	-Volume = 11120.9525
	+ 2 0.957039 5.90568e-06
	+ 2 104.52 0.000460353
	+---------------- Step 2325000 ----- CPU = 22138.3115 (sec) ----------------
	+TotEng = -3265.9504 KinEng = 688.0735 Temp = 318.8321
	+PotEng = -3954.0239 E_bond = 0.5792 E_angle = 1.3432
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.0357
	+E_coul = 27040.2447 E_long = -31736.2267 Press = 157.0943
	+Volume = 10865.7861
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 0.957018 7.25683e-06
	- 2 104.52 0.000541511
	----------------- Step 2330000 ----- CPU = 17080.4897 (sec) ----------------
	-TotEng = -3297.6348 KinEng = 654.0949 Temp = 303.0874
	-PotEng = -3951.7297 E_bond = 0.9322 E_angle = 1.5075
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7829
	-E_coul = 26992.1884 E_long = -31755.1409 Press = 1341.3034
	-Volume = 10901.0517
	+ 2 0.956974 7.36079e-06
	+ 2 104.52 0.000704208
	+---------------- Step 2330000 ----- CPU = 22186.9769 (sec) ----------------
	+TotEng = -3310.4298 KinEng = 640.3671 Temp = 296.7264
	+PotEng = -3950.7968 E_bond = 0.3421 E_angle = 0.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5687
	+E_coul = 27031.8932 E_long = -31737.9412 Press = 62.4059
	+Volume = 11092.6754
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 0.957032 5.81499e-06
	- 2 104.52 0.000496703
	----------------- Step 2335000 ----- CPU = 17117.0827 (sec) ----------------
	-TotEng = -3284.1019 KinEng = 687.7898 Temp = 318.7006
	-PotEng = -3971.8917 E_bond = 1.2600 E_angle = 0.6549
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3369
	-E_coul = 26992.7454 E_long = -31752.8889 Press = 669.4095
	-Volume = 11153.6869
	+ 2 0.957011 1.51794e-05
	+ 2 104.52 0.000898295
	+---------------- Step 2335000 ----- CPU = 22234.4596 (sec) ----------------
	+TotEng = -3338.1237 KinEng = 638.7919 Temp = 295.9965
	+PotEng = -3976.9156 E_bond = 0.2284 E_angle = 2.0150
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.0607
	+E_coul = 26947.6788 E_long = -31737.8985 Press = 1257.9914
	+Volume = 11012.4863
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 0.957071 6.16209e-06
	- 2 104.52 0.000388707
	----------------- Step 2340000 ----- CPU = 17154.5810 (sec) ----------------
	-TotEng = -3227.5658 KinEng = 661.9791 Temp = 306.7407
	-PotEng = -3889.5449 E_bond = 0.5378 E_angle = 4.1378
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.3850
	-E_coul = 27092.7628 E_long = -31754.3683 Press = 1192.9370
	-Volume = 10950.9414
	+ 2 0.956991 7.73991e-06
	+ 2 104.52 0.00068234
	+---------------- Step 2340000 ----- CPU = 22282.4872 (sec) ----------------
	+TotEng = -3323.6928 KinEng = 651.1610 Temp = 301.7279
	+PotEng = -3974.8539 E_bond = 0.4296 E_angle = 0.6769
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.2428
	+E_coul = 27047.3574 E_long = -31739.5605 Press = -703.6167
	+Volume = 11067.8711
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 0.956971 7.41062e-06
	- 2 104.52 0.000895912
	----------------- Step 2345000 ----- CPU = 17192.1264 (sec) ----------------
	-TotEng = -3216.1448 KinEng = 715.2018 Temp = 331.4025
	-PotEng = -3931.3466 E_bond = 1.8694 E_angle = 1.7221
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5928
	-E_coul = 27094.2216 E_long = -31755.7526 Press = 487.8116
	-Volume = 10950.3068
	+ 2 0.956998 1.061e-05
	+ 2 104.52 0.00097183
	+---------------- Step 2345000 ----- CPU = 22330.9147 (sec) ----------------
	+TotEng = -3260.1623 KinEng = 662.8055 Temp = 307.1236
	+PotEng = -3922.9679 E_bond = 0.7603 E_angle = 0.3585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7727
	+E_coul = 27073.0117 E_long = -31736.8711 Press = 436.6507
	+Volume = 10889.4035
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 0.957003 1.13555e-05
	- 2 104.52 0.00105093
	----------------- Step 2350000 ----- CPU = 17228.9098 (sec) ----------------
	-TotEng = -3272.0232 KinEng = 644.7651 Temp = 298.7642
	-PotEng = -3916.7882 E_bond = 1.3040 E_angle = 0.6576
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3071
	-E_coul = 27062.0442 E_long = -31753.1011 Press = 1025.4407
	-Volume = 10846.4143
	+ 2 0.956986 5.322e-06
	+ 2 104.52 0.00047669
	+---------------- Step 2350000 ----- CPU = 22379.5571 (sec) ----------------
	+TotEng = -3292.7564 KinEng = 659.7433 Temp = 305.7047
	+PotEng = -3952.4997 E_bond = 1.2559 E_angle = 1.1423
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5067
	+E_coul = 27082.1582 E_long = -31738.5629 Press = -722.0537
	+Volume = 11047.0488
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 0.956979 6.16749e-06
	- 2 104.52 0.000391359
	----------------- Step 2355000 ----- CPU = 17265.5041 (sec) ----------------
	-TotEng = -3278.9371 KinEng = 633.7571 Temp = 293.6635
	-PotEng = -3912.6943 E_bond = 1.3682 E_angle = 0.9428
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7683
	-E_coul = 27103.3373 E_long = -31757.1108 Press = -5.0551
	-Volume = 10965.8515
	+ 2 0.957027 1.00096e-05
	+ 2 104.52 0.00079093
	+---------------- Step 2355000 ----- CPU = 22428.4056 (sec) ----------------
	+TotEng = -3271.7967 KinEng = 626.9596 Temp = 290.5138
	+PotEng = -3898.7563 E_bond = 0.4841 E_angle = 0.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.6767
	+E_coul = 27158.6282 E_long = -31737.4691 Press = -616.5026
	+Volume = 10935.6520
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 0.956983 5.17511e-06
	- 2 104.52 0.000502859
	----------------- Step 2360000 ----- CPU = 17302.7038 (sec) ----------------
	-TotEng = -3312.2819 KinEng = 634.9203 Temp = 294.2025
	-PotEng = -3947.2022 E_bond = 0.6191 E_angle = 1.4829
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.8311
	-E_coul = 27136.8517 E_long = -31754.9870 Press = -1517.0964
	-Volume = 11092.9298
	+ 2 0.957049 6.37222e-06
	+ 2 104.52 0.000598784
	+---------------- Step 2360000 ----- CPU = 22476.3229 (sec) ----------------
	+TotEng = -3232.0727 KinEng = 652.8128 Temp = 302.4933
	+PotEng = -3884.8855 E_bond = 0.3219 E_angle = 1.2355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3735
	+E_coul = 27096.7828 E_long = -31732.5991 Press = 206.7949
	+Volume = 11220.4551
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 0.957058 1.38365e-05
	- 2 104.52 0.000865518
	----------------- Step 2365000 ----- CPU = 17340.0571 (sec) ----------------
	-TotEng = -3313.3363 KinEng = 628.6852 Temp = 291.3133
	-PotEng = -3942.0214 E_bond = 0.9371 E_angle = 2.3912
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2992
	-E_coul = 27056.7310 E_long = -31756.3800 Press = 730.6482
	-Volume = 10772.2900
	+ 2 0.957025 7.81676e-06
	+ 2 104.52 0.000802034
	+---------------- Step 2365000 ----- CPU = 22524.6237 (sec) ----------------
	+TotEng = -3305.9959 KinEng = 635.3891 Temp = 294.4197
	+PotEng = -3941.3850 E_bond = 1.8138 E_angle = 1.7082
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.6704
	+E_coul = 27081.7315 E_long = -31735.3089 Press = -655.8621
	+Volume = 10889.7435
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 0.957031 6.01569e-06
	- 2 104.52 0.00049421
	----------------- Step 2370000 ----- CPU = 17377.1594 (sec) ----------------
	-TotEng = -3254.9121 KinEng = 660.6933 Temp = 306.1449
	-PotEng = -3915.6054 E_bond = 0.1745 E_angle = 2.3924
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7860
	-E_coul = 27056.7692 E_long = -31756.7275 Press = 769.6691
	-Volume = 11175.1078
	+ 2 0.957031 8.42076e-06
	+ 2 104.52 0.00074654
	+---------------- Step 2370000 ----- CPU = 22573.2528 (sec) ----------------
	+TotEng = -3258.4836 KinEng = 662.9366 Temp = 307.1844
	+PotEng = -3921.4202 E_bond = 1.0788 E_angle = 1.1015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1128
	+E_coul = 27067.5799 E_long = -31737.2932 Press = 620.0008
	+Volume = 10898.1046
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 0.957064 8.33964e-06
	- 2 104.52 0.000550952
	----------------- Step 2375000 ----- CPU = 17413.9917 (sec) ----------------
	-TotEng = -3278.8848 KinEng = 646.1933 Temp = 299.4260
	-PotEng = -3925.0781 E_bond = 2.6480 E_angle = 2.9393
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.7275
	-E_coul = 27038.2029 E_long = -31753.5959 Press = 562.5028
	-Volume = 11137.8237
	+ 2 0.957004 9.31263e-06
	+ 2 104.52 0.000745407
	+---------------- Step 2375000 ----- CPU = 22622.1485 (sec) ----------------
	+TotEng = -3291.1810 KinEng = 653.3217 Temp = 302.7291
	+PotEng = -3944.5027 E_bond = 0.4784 E_angle = 0.9291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5623
	+E_coul = 27008.4684 E_long = -31736.9408 Press = 821.0804
	+Volume = 11036.5725
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 0.956959 9.2171e-06
	- 2 104.52 0.000749303
	----------------- Step 2380000 ----- CPU = 17449.6068 (sec) ----------------
	-TotEng = -3314.6820 KinEng = 645.3048 Temp = 299.0144
	-PotEng = -3959.9868 E_bond = 1.0402 E_angle = 2.0349
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1243
	-E_coul = 27057.9688 E_long = -31757.1550 Press = 200.5042
	-Volume = 10823.6612
	+ 2 0.957006 5.80047e-06
	+ 2 104.52 0.000427083
	+---------------- Step 2380000 ----- CPU = 22667.9325 (sec) ----------------
	+TotEng = -3312.9291 KinEng = 640.2586 Temp = 296.6761
	+PotEng = -3953.1877 E_bond = 0.5018 E_angle = 0.9992
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1945
	+E_coul = 27063.3208 E_long = -31738.2041 Press = -100.4428
	+Volume = 10858.0229
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 0.957036 4.59906e-06
	- 2 104.52 0.000438288
	----------------- Step 2385000 ----- CPU = 17484.7790 (sec) ----------------
	-TotEng = -3287.6079 KinEng = 659.2027 Temp = 305.4542
	-PotEng = -3946.8106 E_bond = 1.5011 E_angle = 0.9876
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7296
	-E_coul = 27086.4945 E_long = -31754.5234 Press = -561.6225
	-Volume = 11128.9842
	+ 2 0.956992 6.22943e-06
	+ 2 104.52 0.000529974
	+---------------- Step 2385000 ----- CPU = 22713.5112 (sec) ----------------
	+TotEng = -3211.0516 KinEng = 654.5269 Temp = 303.2876
	+PotEng = -3865.5785 E_bond = 1.1576 E_angle = 0.3608
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7400
	+E_coul = 27151.3674 E_long = -31735.2043 Press = 111.7950
	+Volume = 10978.4139
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 0.957027 4.44073e-06
	- 2 104.52 0.000382238
	----------------- Step 2390000 ----- CPU = 17520.0820 (sec) ----------------
	-TotEng = -3329.5378 KinEng = 646.1932 Temp = 299.4260
	-PotEng = -3975.7310 E_bond = 1.6375 E_angle = 2.0491
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.8690
	-E_coul = 27037.5131 E_long = -31753.7997 Press = -510.9483
	-Volume = 11155.8643
	+ 2 0.956987 8.87829e-06
	+ 2 104.52 0.000960968
	+---------------- Step 2390000 ----- CPU = 22758.8902 (sec) ----------------
	+TotEng = -3290.5629 KinEng = 637.5816 Temp = 295.4356
	+PotEng = -3928.1445 E_bond = 0.8223 E_angle = 0.4640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.8649
	+E_coul = 27099.6337 E_long = -31737.9294 Press = -442.4594
	+Volume = 10998.0330
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 0.956967 5.18414e-06
	- 2 104.52 0.000406089
	----------------- Step 2395000 ----- CPU = 17555.3893 (sec) ----------------
	-TotEng = -3316.1886 KinEng = 634.9852 Temp = 294.2326
	-PotEng = -3951.1738 E_bond = 1.6096 E_angle = 0.8421
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.8114
	-E_coul = 27062.2047 E_long = -31756.6415 Press = -255.7929
	-Volume = 11086.3422
	+ 2 0.956981 5.37462e-06
	+ 2 104.52 0.000422199
	+---------------- Step 2395000 ----- CPU = 22804.3851 (sec) ----------------
	+TotEng = -3330.9780 KinEng = 642.1436 Temp = 297.5495
	+PotEng = -3973.1216 E_bond = 0.3166 E_angle = 0.7222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.2425
	+E_coul = 27073.6498 E_long = -31738.0526 Press = -609.1824
	+Volume = 10762.8302
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 0.957077 1.7324e-05
	- 2 104.52 0.00119618
	----------------- Step 2400000 ----- CPU = 17590.8338 (sec) ----------------
	-TotEng = -3336.6757 KinEng = 651.8918 Temp = 302.0665
	-PotEng = -3988.5674 E_bond = 0.4849 E_angle = 3.6515
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 814.6279
	-E_coul = 26949.7378 E_long = -31757.0695 Press = 1111.8412
	-Volume = 11035.2939
	+ 2 0.957058 6.00919e-06
	+ 2 104.52 0.000559939
	+---------------- Step 2400000 ----- CPU = 22850.3838 (sec) ----------------
	+TotEng = -3283.3067 KinEng = 630.0904 Temp = 291.9645
	+PotEng = -3913.3971 E_bond = 1.8366 E_angle = 0.3685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.4341
	+E_coul = 27088.6158 E_long = -31735.6523 Press = 691.2850
	+Volume = 10657.9516
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 0.956995 1.0063e-05
	- 2 104.52 0.0012262
	----------------- Step 2405000 ----- CPU = 17627.8078 (sec) ----------------
	-TotEng = -3291.6145 KinEng = 640.0227 Temp = 296.5668
	-PotEng = -3931.6372 E_bond = 1.5124 E_angle = 3.9511
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.7287
	-E_coul = 27056.8211 E_long = -31756.6505 Press = 852.9643
	-Volume = 10830.2260
	+ 2 0.957024 1.0217e-05
	+ 2 104.52 0.000880325
	+---------------- Step 2405000 ----- CPU = 22899.3818 (sec) ----------------
	+TotEng = -3313.0232 KinEng = 658.5880 Temp = 305.1694
	+PotEng = -3971.6111 E_bond = 0.5531 E_angle = 1.2528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1064
	+E_coul = 26994.6667 E_long = -31739.1901 Press = 681.5777
	+Volume = 10881.5470
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 0.956967 9.68637e-06
	- 2 104.52 0.000565533
	----------------- Step 2410000 ----- CPU = 17664.3454 (sec) ----------------
	-TotEng = -3304.3420 KinEng = 629.9481 Temp = 291.8985
	-PotEng = -3934.2901 E_bond = 1.8095 E_angle = 1.1905
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8549
	-E_coul = 27073.5135 E_long = -31755.6586 Press = 363.8164
	-Volume = 11015.6063
	+ 2 0.956972 1.20061e-05
	+ 2 104.52 0.000871859
	+---------------- Step 2410000 ----- CPU = 22947.3318 (sec) ----------------
	+TotEng = -3250.8072 KinEng = 656.7202 Temp = 304.3039
	+PotEng = -3907.5274 E_bond = 1.4756 E_angle = 2.4054
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6381
	+E_coul = 27093.4890 E_long = -31738.5355 Press = 310.3525
	+Volume = 11025.9670
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 0.957013 7.18076e-06
	- 2 104.52 0.000481579
	----------------- Step 2415000 ----- CPU = 17701.6914 (sec) ----------------
	-TotEng = -3320.9934 KinEng = 644.0365 Temp = 298.4267
	-PotEng = -3965.0299 E_bond = 1.1145 E_angle = 0.3344
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.7664
	-E_coul = 27052.5948 E_long = -31755.8401 Press = 271.1774
	-Volume = 10771.1104
	+ 2 0.957072 6.57319e-06
	+ 2 104.52 0.000480464
	+---------------- Step 2415000 ----- CPU = 22996.1754 (sec) ----------------
	+TotEng = -3281.6683 KinEng = 652.8339 Temp = 302.5031
	+PotEng = -3934.5022 E_bond = 1.0796 E_angle = 0.5642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3112
	+E_coul = 27054.6553 E_long = -31737.1125 Press = 397.2494
	+Volume = 10824.4866
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 0.957016 1.12365e-05
	- 2 104.52 0.00074442
	----------------- Step 2420000 ----- CPU = 17739.3594 (sec) ----------------
	-TotEng = -3269.9457 KinEng = 654.5210 Temp = 303.2849
	-PotEng = -3924.4667 E_bond = 2.0133 E_angle = 1.1066
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.6172
	-E_coul = 27092.9592 E_long = -31755.1630 Press = 125.4985
	-Volume = 10991.5952
	+ 2 0.957014 9.57495e-06
	+ 2 104.52 0.000936738
	+---------------- Step 2420000 ----- CPU = 23043.9590 (sec) ----------------
	+TotEng = -3301.3862 KinEng = 637.7079 Temp = 295.4942
	+PotEng = -3939.0941 E_bond = 0.7404 E_angle = 0.8948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 804.6206
	+E_coul = 26989.5455 E_long = -31734.8954 Press = 1143.0496
	+Volume = 11283.2803
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 0.957031 8.26098e-06
	- 2 104.52 0.000960941
	----------------- Step 2425000 ----- CPU = 17776.1784 (sec) ----------------
	-TotEng = -3289.8888 KinEng = 649.0706 Temp = 300.7593
	-PotEng = -3938.9594 E_bond = 0.4420 E_angle = 0.9809
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5651
	-E_coul = 27082.5245 E_long = -31756.4719 Press = -127.6014
	-Volume = 11001.4792
	+ 2 0.956948 8.48438e-06
	+ 2 104.52 0.000891214
	+---------------- Step 2425000 ----- CPU = 23090.3385 (sec) ----------------
	+TotEng = -3294.0387 KinEng = 644.7298 Temp = 298.7479
	+PotEng = -3938.7685 E_bond = 2.0097 E_angle = 1.8725
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.1022
	+E_coul = 27063.8039 E_long = -31736.5568 Press = -202.9443
	+Volume = 10914.9118
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 0.957069 6.54077e-06
	- 2 104.52 0.000635221
	----------------- Step 2430000 ----- CPU = 17813.2346 (sec) ----------------
	-TotEng = -3375.6882 KinEng = 614.2462 Temp = 284.6228
	-PotEng = -3989.9345 E_bond = 1.7345 E_angle = 1.3767
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8788
	-E_coul = 27010.4213 E_long = -31757.3457 Press = -317.2642
	-Volume = 11182.5650
	+ 2 0.956974 5.27285e-06
	+ 2 104.52 0.000387484
	+---------------- Step 2430000 ----- CPU = 23136.3577 (sec) ----------------
	+TotEng = -3215.7629 KinEng = 687.6763 Temp = 318.6480
	+PotEng = -3903.4392 E_bond = 4.4661 E_angle = 1.3994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9760
	+E_coul = 27131.0483 E_long = -31736.3290 Press = -246.5748
	+Volume = 11055.6696
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 0.957036 8.29188e-06
	- 2 104.52 0.000783133
	----------------- Step 2435000 ----- CPU = 17849.9758 (sec) ----------------
	-TotEng = -3256.8411 KinEng = 642.3678 Temp = 297.6534
	-PotEng = -3899.2090 E_bond = 2.1097 E_angle = 3.6376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3519
	-E_coul = 27100.2173 E_long = -31755.5254 Press = 757.8504
	-Volume = 10960.1965
	+ 2 0.956947 6.6191e-06
	+ 2 104.52 0.000554268
	+---------------- Step 2435000 ----- CPU = 23184.9855 (sec) ----------------
	+TotEng = -3308.5729 KinEng = 633.9095 Temp = 293.7341
	+PotEng = -3942.4825 E_bond = 3.2837 E_angle = 2.2051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6248
	+E_coul = 27021.1130 E_long = -31736.7090 Press = 606.4568
	+Volume = 11106.8656
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 0.956955 6.66836e-06
	- 2 104.52 0.000628789
	----------------- Step 2440000 ----- CPU = 17886.8250 (sec) ----------------
	-TotEng = -3298.9207 KinEng = 618.6352 Temp = 286.6565
	-PotEng = -3917.5559 E_bond = 1.2148 E_angle = 0.2885
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.7810
	-E_coul = 27143.5021 E_long = -31758.3423 Press = -539.3120
	-Volume = 10832.3824
	+ 2 0.956962 6.98849e-06
	+ 2 104.52 0.000429454
	+---------------- Step 2440000 ----- CPU = 23233.2712 (sec) ----------------
	+TotEng = -3318.5274 KinEng = 646.5790 Temp = 299.6048
	+PotEng = -3965.1064 E_bond = 2.5543 E_angle = 1.5975
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7592
	+E_coul = 26973.2443 E_long = -31738.2616 Press = 889.2526
	+Volume = 11096.2893
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 0.956983 7.05987e-06
	- 2 104.52 0.000615397
	----------------- Step 2445000 ----- CPU = 17923.7715 (sec) ----------------
	-TotEng = -3302.7731 KinEng = 641.2545 Temp = 297.1376
	-PotEng = -3944.0276 E_bond = 1.8376 E_angle = 2.4154
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1987
	-E_coul = 27073.1446 E_long = -31755.6238 Press = -70.0833
	-Volume = 10964.6100
	+ 2 0.95699 1.70064e-05
	+ 2 104.52 0.00115672
	+---------------- Step 2445000 ----- CPU = 23281.0742 (sec) ----------------
	+TotEng = -3270.6260 KinEng = 662.8960 Temp = 307.1656
	+PotEng = -3933.5219 E_bond = 1.3193 E_angle = 1.6240
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.9404
	+E_coul = 27019.3799 E_long = -31732.7856 Press = 846.2894
	+Volume = 11015.8973
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 0.956991 6.45523e-06
	- 2 104.52 0.000431349
	----------------- Step 2450000 ----- CPU = 17961.0318 (sec) ----------------
	-TotEng = -3292.2046 KinEng = 663.7393 Temp = 307.5563
	-PotEng = -3955.9439 E_bond = 0.1610 E_angle = 0.5535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7179
	-E_coul = 27050.7053 E_long = -31757.0816 Press = 11.1369
	-Volume = 11053.5069
	+ 2 0.957005 4.01474e-06
	+ 2 104.52 0.000377848
	+---------------- Step 2450000 ----- CPU = 23329.5558 (sec) ----------------
	+TotEng = -3222.0469 KinEng = 658.8555 Temp = 305.2933
	+PotEng = -3880.9024 E_bond = 5.0192 E_angle = 1.3392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4939
	+E_coul = 27159.7051 E_long = -31738.4599 Press = -270.4907
	+Volume = 11035.3301
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 0.95701 4.87863e-06
	- 2 104.52 0.000450445
	----------------- Step 2455000 ----- CPU = 17998.1034 (sec) ----------------
	-TotEng = -3228.2635 KinEng = 656.3952 Temp = 304.1533
	-PotEng = -3884.6586 E_bond = 0.7688 E_angle = 1.5207
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.0263
	-E_coul = 27184.1883 E_long = -31757.1628 Press = -868.2458
	-Volume = 11272.2674
	+ 2 0.957037 1.25674e-05
	+ 2 104.52 0.000952326
	+---------------- Step 2455000 ----- CPU = 23376.8204 (sec) ----------------
	+TotEng = -3390.5689 KinEng = 630.9475 Temp = 292.3616
	+PotEng = -4021.5164 E_bond = 2.8574 E_angle = 1.7839
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7788
	+E_coul = 26925.7261 E_long = -31737.6626 Press = 197.1428
	+Volume = 10996.2520
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 0.956986 9.52038e-06
	- 2 104.52 0.000628016
	----------------- Step 2460000 ----- CPU = 18035.3515 (sec) ----------------
	-TotEng = -3211.9723 KinEng = 673.8889 Temp = 312.2593
	-PotEng = -3885.8612 E_bond = 2.3878 E_angle = 1.8314
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2160
	-E_coul = 27138.9915 E_long = -31752.2878 Press = 267.0656
	-Volume = 11133.9068
	+ 2 0.956998 6.37274e-06
	+ 2 104.52 0.00050904
	+---------------- Step 2460000 ----- CPU = 23424.0897 (sec) ----------------
	+TotEng = -3325.3592 KinEng = 677.7436 Temp = 314.0455
	+PotEng = -4003.1029 E_bond = 0.4546 E_angle = 1.1532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9940
	+E_coul = 26995.1870 E_long = -31738.8918 Press = -399.9313
	+Volume = 10952.6515
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 0.957046 6.02766e-06
	- 2 104.52 0.000563475
	----------------- Step 2465000 ----- CPU = 18072.4700 (sec) ----------------
	-TotEng = -3324.9607 KinEng = 644.5420 Temp = 298.6609
	-PotEng = -3969.5027 E_bond = 1.8504 E_angle = 1.0963
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.6383
	-E_coul = 27111.3632 E_long = -31754.4510 Press = -1750.5410
	-Volume = 11181.3388
	+ 2 0.957012 4.67415e-06
	+ 2 104.52 0.000383605
	+---------------- Step 2465000 ----- CPU = 23472.9091 (sec) ----------------
	+TotEng = -3232.4121 KinEng = 661.6677 Temp = 306.5964
	+PotEng = -3894.0798 E_bond = 5.0292 E_angle = 1.0085
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1479
	+E_coul = 27113.7909 E_long = -31737.0563 Press = 129.1084
	+Volume = 10887.3271
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 0.956967 9.23585e-06
	- 2 104.52 0.00105818
	----------------- Step 2470000 ----- CPU = 18109.7063 (sec) ----------------
	-TotEng = -3205.8703 KinEng = 667.6868 Temp = 309.3855
	-PotEng = -3873.5570 E_bond = 0.3508 E_angle = 2.1927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8219
	-E_coul = 27151.9680 E_long = -31753.8904 Press = 228.0720
	-Volume = 11080.5050
	+ 2 0.956992 6.2081e-06
	+ 2 104.52 0.000440472
	+---------------- Step 2470000 ----- CPU = 23520.4628 (sec) ----------------
	+TotEng = -3341.3691 KinEng = 626.6821 Temp = 290.3852
	+PotEng = -3968.0512 E_bond = 1.0364 E_angle = 1.5383
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5976
	+E_coul = 26991.9249 E_long = -31737.1484 Press = 606.4567
	+Volume = 11002.3112
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 0.956983 7.68194e-06
	- 2 104.52 0.000822367
	----------------- Step 2475000 ----- CPU = 18147.6653 (sec) ----------------
	-TotEng = -3247.9556 KinEng = 629.8476 Temp = 291.8520
	-PotEng = -3877.8032 E_bond = 2.5179 E_angle = 0.5941
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 652.9449
	-E_coul = 27221.5279 E_long = -31755.3880 Press = -651.2600
	-Volume = 10898.7033
	+ 2 0.957002 6.71265e-06
	+ 2 104.52 0.000653129
	+---------------- Step 2475000 ----- CPU = 23569.2412 (sec) ----------------
	+TotEng = -3261.3067 KinEng = 652.1356 Temp = 302.1795
	+PotEng = -3913.4424 E_bond = 2.2628 E_angle = 2.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.1057
	+E_coul = 27072.9833 E_long = -31737.5331 Press = 737.7716
	+Volume = 10814.0567
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 0.957015 9.10458e-06
	- 2 104.52 0.000735105
	----------------- Step 2480000 ----- CPU = 18185.5059 (sec) ----------------
	-TotEng = -3363.0962 KinEng = 630.2784 Temp = 292.0516
	-PotEng = -3993.3746 E_bond = 0.2417 E_angle = 1.2929
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7491
	-E_coul = 27009.0713 E_long = -31753.7295 Press = -371.8656
	-Volume = 11123.8360
	+ 2 0.956942 7.10203e-06
	+ 2 104.52 0.000523597
	+---------------- Step 2480000 ----- CPU = 23617.4682 (sec) ----------------
	+TotEng = -3347.1738 KinEng = 648.4591 Temp = 300.4760
	+PotEng = -3995.6330 E_bond = 1.7456 E_angle = 1.2782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3207
	+E_coul = 26944.0738 E_long = -31738.0513 Press = 684.6647
	+Volume = 11035.1005
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 0.956994 1.17081e-05
	- 2 104.52 0.00138469
	----------------- Step 2485000 ----- CPU = 18223.0410 (sec) ----------------
	-TotEng = -3276.1555 KinEng = 646.5463 Temp = 299.5896
	-PotEng = -3922.7018 E_bond = 2.3741 E_angle = 1.4627
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9737
	-E_coul = 27065.5787 E_long = -31752.0910 Press = 648.7328
	-Volume = 10808.4761
	+ 2 0.957032 2.32183e-05
	+ 2 104.52 0.00221894
	+---------------- Step 2485000 ----- CPU = 23665.3357 (sec) ----------------
	+TotEng = -3335.2406 KinEng = 631.3934 Temp = 292.5682
	+PotEng = -3966.6340 E_bond = 0.8727 E_angle = 0.9169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5871
	+E_coul = 27001.5163 E_long = -31737.5269 Press = 604.4127
	+Volume = 10844.8004
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 0.957023 7.43651e-06
	- 2 104.52 0.000622679
	----------------- Step 2490000 ----- CPU = 18260.3878 (sec) ----------------
	-TotEng = -3269.7259 KinEng = 656.5498 Temp = 304.2249
	-PotEng = -3926.2757 E_bond = 2.3467 E_angle = 0.7837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.3895
	-E_coul = 27087.8405 E_long = -31752.6361 Press = -423.6451
	-Volume = 11248.0782
	+ 2 0.957031 9.01483e-06
	+ 2 104.52 0.00056211
	+---------------- Step 2490000 ----- CPU = 23713.0950 (sec) ----------------
	+TotEng = -3182.4998 KinEng = 679.9973 Temp = 315.0898
	+PotEng = -3862.4971 E_bond = 1.8181 E_angle = 1.8949
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7172
	+E_coul = 27146.0785 E_long = -31729.0057 Press = 366.7564
	+Volume = 11144.9440
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 0.95701 5.69351e-06
	- 2 104.52 0.000381599
	----------------- Step 2495000 ----- CPU = 18297.8413 (sec) ----------------
	-TotEng = -3347.0273 KinEng = 653.2860 Temp = 302.7126
	-PotEng = -4000.3133 E_bond = 2.4332 E_angle = 1.1562
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7087
	-E_coul = 26980.8534 E_long = -31756.4648 Press = -96.2390
	-Volume = 11154.6346
	+ 2 0.957008 5.61385e-06
	+ 2 104.52 0.000448944
	+---------------- Step 2495000 ----- CPU = 23760.9919 (sec) ----------------
	+TotEng = -3334.8737 KinEng = 631.1025 Temp = 292.4334
	+PotEng = -3965.9762 E_bond = 1.1228 E_angle = 0.5136
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3161
	+E_coul = 27049.4572 E_long = -31734.3859 Press = -662.4177
	+Volume = 10987.0137
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 0.957071 6.74269e-06
	- 2 104.52 0.000507974
	----------------- Step 2500000 ----- CPU = 18334.3530 (sec) ----------------
	-TotEng = -3384.2414 KinEng = 631.7686 Temp = 292.7421
	-PotEng = -4016.0099 E_bond = 0.9330 E_angle = 1.8732
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8359
	-E_coul = 26979.4349 E_long = -31755.0869 Press = -82.2684
	-Volume = 10917.5853
	-Loop time of 18334.4 on 8 procs for 2500000 steps with 1085 atoms
	-
	-Pair time (%) = 13118.5 (71.5517)
	-Bond time (%) = 1.64181 (0.00895485)
	-Kspce time (%) = 2890.31 (15.7645)
	-Neigh time (%) = 464.994 (2.53619)
	-Comm time (%) = 629.26 (3.43213)
	-Outpt time (%) = 0.22705 (0.00123838)
	-Other time (%) = 1229.37 (6.7053)
	+ 2 0.957014 7.43193e-06
	+ 2 104.52 0.000522625
	+---------------- Step 2500000 ----- CPU = 23807.2816 (sec) ----------------
	+TotEng = -3293.3859 KinEng = 664.3974 Temp = 307.8613
	+PotEng = -3957.7833 E_bond = 0.2598 E_angle = 2.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8770
	+E_coul = 27031.6851 E_long = -31737.7992 Press = -84.5382
	+Volume = 11136.5856
	+Loop time of 23807.3 on 6 procs for 2500000 steps with 1085 atoms

	-FFT time (% of Kspce) = 250.707 (8.67404)
	-FFT Gflps 3d (1d only) = 5.46834 35.5792
	+Pair time (%) = 17749.2 (74.5537)
	+Bond time (%) = 2.75278 (0.0115628)
	+Kspce time (%) = 2814.73 (11.823)
	+Neigh time (%) = 656.268 (2.75659)
	+Comm time (%) = 887.689 (3.72864)
	+Outpt time (%) = 0.0963221 (0.000404591)
	+Other time (%) = 1696.54 (7.12613)

	-Nlocal: 135.625 ave 146 max 123 min
	-Histogram: 1 0 0 1 2 1 1 0 1 1
	-Nghost: 4337.88 ave 4365 max 4303 min
	-Histogram: 2 0 0 0 1 1 0 2 0 2
	-Neighs: 51859.8 ave 55884 max 43285 min
	-Histogram: 1 0 0 0 2 0 1 0 0 4
	+Nlocal: 180.833 ave 189 max 168 min
	+Histogram: 1 0 0 1 0 1 0 0 2 1
	+Nghost: 5074.67 ave 5150 max 5007 min
	+Histogram: 1 1 0 1 0 0 1 1 0 1
	+Neighs: 67782.8 ave 74311 max 59390 min
	+Histogram: 1 0 0 1 0 1 0 2 0 1

	-Total # of neighbors = 414878
	-Ave neighs/atom = 382.376
	+Total # of neighbors = 406697
	+Ave neighs/atom = 374.836
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 198584
	-Dangerous builds = 23872
	+Neighbor list builds = 198473
	+Dangerous builds = 23398

	# write_restart restart.*.lmp
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.285812
	+ G vector (1/distance) = 0.28529
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0144967
	- estimated relative force accuracy = 4.36564e-05
	+ estimated absolute RMS force accuracy = 0.0147887
	+ estimated relative force accuracy = 4.45358e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp
	index 4e0cb62ae..497a7f354 100644
	--- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp
	+++ b/examples/USER/fep/CH4hyd/fep10/fep10.lmp
	@@ -1,22 +1,22 @@
	# Time-averaged data for fix fFEP
	# TimeStep c_cFEP[1] c_cFEP[2]
	-125000 0.158566 0.768362
	-250000 0.137898 0.79724
	-375000 0.122731 0.819524
	-500000 0.102845 0.850519
	-625000 0.0883504 0.875931
	-750000 0.0769041 0.896381
	-875000 0.0566024 0.93535
	-1000000 0.0386503 0.969383
	-1125000 0.0191582 1.00842
	-1250000 0.0039511 1.04642
	-1375000 -0.0238638 1.11807
	-1500000 -0.0487045 1.19757
	-1625000 -0.107949 1.37985
	-1750000 -0.179094 1.65366
	-1875000 -0.272974 2.18722
	-2000000 -0.396083 2.7182
	-2125000 -0.432495 2.47978
	-2250000 -0.379414 2.0193
	-2375000 -0.216989 1.48135
	-2500000 -0.0722148 1.13936
	+125000 0.156203 0.771285
	+250000 0.136448 0.799233
	+375000 0.12198 0.820426
	+500000 0.109453 0.840255
	+625000 0.0921141 0.868102
	+750000 0.0713015 0.905735
	+875000 0.0622431 0.922352
	+1000000 0.0330546 0.981942
	+1125000 0.0197866 1.01134
	+1250000 -0.00412826 1.06765
	+1375000 -0.0174302 1.11343
	+1500000 -0.0511646 1.18453
	+1625000 -0.105676 1.36325
	+1750000 -0.161616 1.56478
	+1875000 -0.258263 1.93825
	+2000000 -0.447487 3.0595
	+2125000 -0.549377 3.01163
	+2250000 -0.379009 2.01933
	+2375000 -0.20934 1.45678
	+2500000 -0.0644056 1.1252
	diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
	index d2fb0a350..1e74e0ed9 100644
	--- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
	+++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
	@@ -1,80 +1,80 @@
	# created by fftool

	print "Methane in TIP4P water"

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp

	pair_style hybrid &
	lj/cut/coul/long 10.0 10.0 &
	lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable ndump equal ${nsteps}/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345

	thermo_style multi
	thermo ${nprint}

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000

	run 250000

	reset_timestep 0

	variable lambda equal ramp(1.0,0.0)

	fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal -0.05

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}

	# write_restart restart.*.lmp
	write_data data.*.lmp
	diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps
	index c80583cd5..ae1c31f53 100644
	--- a/examples/USER/fep/CH4hyd/fep10/log.lammps
	+++ b/examples/USER/fep/CH4hyd/fep10/log.lammps
	@@ -1,5156 +1,5156 @@
	-LAMMPS (11 Nov 2013)
	+LAMMPS (12 Apr 2014)
	# created by fftool

	print "Methane in TIP4P water"
	Methane in TIP4P water

	units real
	boundary p p p

	atom_style full
	bond_style harmonic
	angle_style harmonic
	special_bonds lj/coul 0.0 0.0 0.5

	read_data data.lmp
	- 1 = max bonds/atom
	- 6 = max angles/atom
	orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
	- 2 by 2 by 2 MPI processor grid
	+ 1 by 2 by 3 MPI processor grid
	+ reading atoms ...
	1085 atoms
	+ scanning bonds ...
	+ 1 = max bonds/atom
	+ scanning angles ...
	+ 6 = max angles/atom
	+ reading bonds ...
	724 bonds
	+ reading angles ...
	366 angles
	4 = max # of 1-2 neighbors
	3 = max # of 1-3 neighbors
	3 = max # of 1-4 neighbors
	4 = max # of special neighbors

	pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
	pair_modify tail no
	kspace_style pppm/tip4p 1.0e-4

	pair_coeff 1 1 lj/cut/coul/long 0.0660 3.5000 # C4H C4H
	pair_coeff 1 2 lj/cut/coul/long 0.0445 2.9580 # C4H H
	pair_coeff 2 2 lj/cut/coul/long 0.0300 2.5000 # H H
	pair_coeff 3 3 lj/cut/tip4p/long/soft 0.1628 3.1644 1.0 # Ow Ow
	pair_coeff 3 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Ow Hw
	pair_coeff 4 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # Hw Hw

	pair_coeff 1 3 lj/cut/tip4p/long/soft 0.1036 3.3279 1.0 # C4H Ow
	pair_coeff 1 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # C4H Hw
	pair_coeff 2 3 lj/cut/tip4p/long/soft 0.0699 2.8126 1.0 # H Ow
	pair_coeff 2 4 lj/cut/tip4p/long/soft 0.0000 1.0000 1.0 # H Hw

	variable nsteps equal 2500000
	variable nprint equal ${nsteps}/500
	variable nprint equal 2500000/500
	variable ndump equal ${nsteps}/100
	variable ndump equal 2500000/100

	variable temp equal 300.0
	variable press equal 1.0

	fix fSHAKE all shake 0.0001 20 ${nprint} b 2 a 2
	fix fSHAKE all shake 0.0001 20 5000 b 2 a 2
	0 = # of size 2 clusters
	0 = # of size 3 clusters
	0 = # of size 4 clusters
	360 = # of frozen angles

	neighbor 2.0 bin

	timestep 2.0

	-# velocity all create ${temp} 12345
	+velocity all create ${temp} 12345
	+velocity all create 300 12345

	thermo_style multi
	thermo ${nprint}
	thermo 5000

	fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso ${press} ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 ${press} 1000
	fix fNPT all npt temp 300 300 100 iso 1 1 1000

	run 250000
	PPPM initialization ...
	G vector (1/distance) = 0.270215
	grid = 15 15 15
	stencil order = 5
	estimated absolute RMS force accuracy = 0.0258727
	estimated relative force accuracy = 7.7915e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	SHAKE stats (type/ave/delta) on step 0
	2 0.9572 1.71599e-05
	2 104.52 0.00161974
	-Memory usage per processor = 6.56628 Mbytes
	+Memory usage per processor = 5.49587 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -101.1018 KinEng = 0.0000 Temp = 0.0000
	+TotEng = 546.3302 KinEng = 647.4319 Temp = 300.0000
	PotEng = -101.1018 E_bond = 0.0000 E_angle = 0.1685
	E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -205.3630
	-E_coul = 29920.6270 E_long = -29816.5343 Press = 607.9988
	+E_coul = 29920.6270 E_long = -29816.5343 Press = 1374.2647
	Volume = 19438.0383
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.957048 9.11841e-06
	- 2 104.52 0.000853333
	----------------- Step 5000 ----- CPU = 74.7052 (sec) ----------------
	-TotEng = -3265.1313 KinEng = 626.6173 Temp = 290.3551
	-PotEng = -3891.7486 E_bond = 0.0837 E_angle = 1.1201
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5806
	-E_coul = 25451.2173 E_long = -30014.7503 Press = -772.4142
	-Volume = 10933.3159
	+ 2 0.956977 9.2537e-06
	+ 2 104.52 0.000684802
	+---------------- Step 5000 ----- CPU = 41.1002 (sec) ----------------
	+TotEng = -3241.4316 KinEng = 650.6308 Temp = 301.4822
	+PotEng = -3892.0624 E_bond = 0.3318 E_angle = 0.9741
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.9653
	+E_coul = 25400.6570 E_long = -30013.9907 Press = 97.0860
	+Volume = 11162.8405
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.95697 6.7728e-06
	- 2 104.52 0.000563932
	----------------- Step 10000 ----- CPU = 161.1628 (sec) ----------------
	-TotEng = -3339.0213 KinEng = 608.8828 Temp = 282.1375
	-PotEng = -3947.9041 E_bond = 0.1864 E_angle = 0.4852
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.5322
	-E_coul = 25375.5320 E_long = -30014.6400 Press = -1185.4244
	-Volume = 11157.0876
	+ 2 0.957037 4.4445e-06
	+ 2 104.52 0.000382362
	+---------------- Step 10000 ----- CPU = 85.8046 (sec) ----------------
	+TotEng = -3298.5094 KinEng = 670.5728 Temp = 310.7227
	+PotEng = -3969.0821 E_bond = 0.6579 E_angle = 2.0270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.8033
	+E_coul = 25279.7506 E_long = -30015.3209 Press = 571.4757
	+Volume = 10869.8122
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.956996 9.0508e-06
	- 2 104.52 0.000972436
	----------------- Step 15000 ----- CPU = 244.0844 (sec) ----------------
	-TotEng = -3360.0300 KinEng = 636.0843 Temp = 294.7419
	-PotEng = -3996.1143 E_bond = 0.8988 E_angle = 0.4752
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5168
	-E_coul = 25259.3460 E_long = -30017.3510 Press = -590.2772
	-Volume = 11360.1483
	+ 2 0.956977 8.30765e-06
	+ 2 104.52 0.000835791
	+---------------- Step 15000 ----- CPU = 131.0368 (sec) ----------------
	+TotEng = -3207.4931 KinEng = 682.2417 Temp = 316.1298
	+PotEng = -3889.7349 E_bond = 0.6095 E_angle = 2.4944
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8656
	+E_coul = 25427.1411 E_long = -30014.8455 Press = -317.7555
	+Volume = 11015.6721
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.957029 1.11567e-05
	- 2 104.52 0.000975522
	----------------- Step 20000 ----- CPU = 305.6461 (sec) ----------------
	-TotEng = -3249.7943 KinEng = 663.2798 Temp = 307.3434
	-PotEng = -3913.0741 E_bond = 0.2455 E_angle = 1.4462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.7363
	-E_coul = 25432.0406 E_long = -30014.5427 Press = -1345.6881
	-Volume = 11035.5284
	+ 2 0.956961 6.2634e-06
	+ 2 104.52 0.000444797
	+---------------- Step 20000 ----- CPU = 176.6918 (sec) ----------------
	+TotEng = -3340.0537 KinEng = 609.0641 Temp = 282.2215
	+PotEng = -3949.1178 E_bond = 0.7713 E_angle = 1.9685
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.2973
	+E_coul = 25383.8651 E_long = -30018.0201 Press = -1007.7751
	+Volume = 10843.1873
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.95699 1.03246e-05
	- 2 104.52 0.000870764
	----------------- Step 25000 ----- CPU = 386.1487 (sec) ----------------
	-TotEng = -3318.0621 KinEng = 627.5221 Temp = 290.7744
	-PotEng = -3945.5842 E_bond = 1.1896 E_angle = 2.3544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6716
	-E_coul = 25352.0738 E_long = -30013.8736 Press = -593.8236
	-Volume = 11154.6087
	+ 2 0.957012 5.00268e-06
	+ 2 104.52 0.000419482
	+---------------- Step 25000 ----- CPU = 222.3936 (sec) ----------------
	+TotEng = -3332.1412 KinEng = 629.1362 Temp = 291.5223
	+PotEng = -3961.2774 E_bond = 1.1039 E_angle = 0.4019
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3564
	+E_coul = 25296.1639 E_long = -30017.3035 Press = 99.0710
	+Volume = 11119.4321
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956952 4.87896e-06
	- 2 104.52 0.000432426
	----------------- Step 30000 ----- CPU = 470.5607 (sec) ----------------
	-TotEng = -3302.6144 KinEng = 641.6067 Temp = 297.3008
	-PotEng = -3944.2211 E_bond = 0.2327 E_angle = 1.2302
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.4327
	-E_coul = 25363.6294 E_long = -30016.7461 Press = -885.5141
	-Volume = 11085.6521
	+ 2 0.957031 5.85213e-06
	+ 2 104.52 0.00040799
	+---------------- Step 30000 ----- CPU = 267.8830 (sec) ----------------
	+TotEng = -3295.6929 KinEng = 703.3716 Temp = 325.9207
	+PotEng = -3999.0645 E_bond = 0.4476 E_angle = 1.1585
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4338
	+E_coul = 25273.1065 E_long = -30015.2109 Press = -36.3974
	+Volume = 10848.5333
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.956956 4.81991e-06
	- 2 104.52 0.000391936
	----------------- Step 35000 ----- CPU = 548.4144 (sec) ----------------
	-TotEng = -3330.4366 KinEng = 612.3966 Temp = 283.7657
	-PotEng = -3942.8332 E_bond = 0.3870 E_angle = 2.0703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.4022
	-E_coul = 25283.9124 E_long = -30012.6049 Press = 922.8581
	-Volume = 10996.0294
	+ 2 0.95699 5.44452e-06
	+ 2 104.52 0.00044312
	+---------------- Step 35000 ----- CPU = 313.3726 (sec) ----------------
	+TotEng = -3315.1156 KinEng = 645.9869 Temp = 299.3304
	+PotEng = -3961.1025 E_bond = 0.6723 E_angle = 1.1941
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5061
	+E_coul = 25350.7533 E_long = -30015.2283 Press = -996.3760
	+Volume = 11096.6415
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957055 1.30421e-05
	- 2 104.52 0.000730223
	----------------- Step 40000 ----- CPU = 615.0234 (sec) ----------------
	-TotEng = -3256.2008 KinEng = 606.9618 Temp = 281.2474
	-PotEng = -3863.1626 E_bond = 1.5771 E_angle = 0.8116
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.3020
	-E_coul = 25385.5019 E_long = -30013.3552 Press = 647.2532
	-Volume = 11155.0053
	+ 2 0.957005 5.33259e-06
	+ 2 104.52 0.00037084
	+---------------- Step 40000 ----- CPU = 359.1506 (sec) ----------------
	+TotEng = -3318.9902 KinEng = 623.5358 Temp = 288.9272
	+PotEng = -3942.5259 E_bond = 0.9981 E_angle = 0.9234
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7833
	+E_coul = 25353.6641 E_long = -30014.8948 Press = -366.0557
	+Volume = 11073.0142
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956989 4.77043e-06
	- 2 104.52 0.000366077
	----------------- Step 45000 ----- CPU = 687.4036 (sec) ----------------
	-TotEng = -3341.7778 KinEng = 618.4272 Temp = 286.5601
	-PotEng = -3960.2050 E_bond = 0.3642 E_angle = 1.8155
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.6682
	-E_coul = 25305.5804 E_long = -30015.6333 Press = 191.5321
	-Volume = 10920.4356
	+ 2 0.956987 5.92932e-06
	+ 2 104.52 0.000548447
	+---------------- Step 45000 ----- CPU = 404.5455 (sec) ----------------
	+TotEng = -3319.4482 KinEng = 614.4089 Temp = 284.6981
	+PotEng = -3933.8571 E_bond = 1.0764 E_angle = 1.2863
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1668
	+E_coul = 25349.0090 E_long = -30016.3956 Press = -336.9724
	+Volume = 11018.7109
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957047 4.47752e-06
	- 2 104.52 0.000470871
	----------------- Step 50000 ----- CPU = 774.0299 (sec) ----------------
	-TotEng = -3280.2243 KinEng = 675.4526 Temp = 312.9839
	-PotEng = -3955.6769 E_bond = 1.0534 E_angle = 0.4797
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0790
	-E_coul = 25350.1359 E_long = -30014.4249 Press = -535.8344
	-Volume = 10943.9197
	+ 2 0.95698 7.47107e-06
	+ 2 104.52 0.000563539
	+---------------- Step 50000 ----- CPU = 449.6431 (sec) ----------------
	+TotEng = -3280.4980 KinEng = 642.0130 Temp = 297.4890
	+PotEng = -3922.5110 E_bond = 0.1828 E_angle = 2.5854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2963
	+E_coul = 25387.5940 E_long = -30016.1696 Press = -433.4744
	+Volume = 11094.5180
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.956992 5.64124e-06
	- 2 104.52 0.000612733
	----------------- Step 55000 ----- CPU = 849.5099 (sec) ----------------
	-TotEng = -3298.5300 KinEng = 658.6510 Temp = 305.1986
	-PotEng = -3957.1810 E_bond = 0.7201 E_angle = 1.1381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.0507
	-E_coul = 25390.2468 E_long = -30014.3368 Press = -1336.4787
	-Volume = 10998.1882
	+ 2 0.956981 7.54019e-06
	+ 2 104.52 0.000541853
	+---------------- Step 55000 ----- CPU = 494.4815 (sec) ----------------
	+TotEng = -3226.9836 KinEng = 679.1357 Temp = 314.6905
	+PotEng = -3906.1193 E_bond = 0.1364 E_angle = 1.5606
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5041
	+E_coul = 25398.6117 E_long = -30014.9320 Press = -91.5855
	+Volume = 10859.3567
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.957025 5.4847e-06
	- 2 104.52 0.000403552
	----------------- Step 60000 ----- CPU = 914.6884 (sec) ----------------
	-TotEng = -3274.3209 KinEng = 658.3266 Temp = 305.0483
	-PotEng = -3932.6475 E_bond = 0.7751 E_angle = 1.3689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5760
	-E_coul = 25321.3528 E_long = -30016.7203 Press = 540.8255
	-Volume = 11028.9879
	+ 2 0.956953 1.07899e-05
	+ 2 104.52 0.000846309
	+---------------- Step 60000 ----- CPU = 539.7802 (sec) ----------------
	+TotEng = -3263.2200 KinEng = 651.4533 Temp = 301.8634
	+PotEng = -3914.6733 E_bond = 0.8883 E_angle = 1.1068
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4234
	+E_coul = 25323.7044 E_long = -30012.7961 Press = 1112.3012
	+Volume = 10762.6065
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957026 5.18038e-06
	- 2 104.52 0.000495793
	----------------- Step 65000 ----- CPU = 998.0532 (sec) ----------------
	-TotEng = -3266.3139 KinEng = 631.0105 Temp = 292.3908
	-PotEng = -3897.3244 E_bond = 0.5472 E_angle = 1.3569
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.2996
	-E_coul = 25390.8957 E_long = -30012.4237 Press = -61.3356
	-Volume = 10966.7588
	+ 2 0.95698 1.59768e-05
	+ 2 104.52 0.00139502
	+---------------- Step 65000 ----- CPU = 585.8184 (sec) ----------------
	+TotEng = -3284.8282 KinEng = 646.2554 Temp = 299.4548
	+PotEng = -3931.0836 E_bond = 1.0870 E_angle = 0.9195
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6459
	+E_coul = 25353.4976 E_long = -30016.2336 Press = 336.9164
	+Volume = 10925.8742
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956995 5.78501e-06
	- 2 104.52 0.000504398
	----------------- Step 70000 ----- CPU = 1080.1238 (sec) ----------------
	-TotEng = -3342.4977 KinEng = 620.4010 Temp = 287.4747
	-PotEng = -3962.8986 E_bond = 0.5982 E_angle = 2.4495
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8570
	-E_coul = 25269.8705 E_long = -30015.6738 Press = 301.0020
	-Volume = 11033.4572
	+ 2 0.956994 4.24662e-06
	+ 2 104.52 0.000438721
	+---------------- Step 70000 ----- CPU = 632.4704 (sec) ----------------
	+TotEng = -3313.6118 KinEng = 650.3754 Temp = 301.3639
	+PotEng = -3963.9872 E_bond = 0.5020 E_angle = 1.6735
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7061
	+E_coul = 25284.9634 E_long = -30014.8321 Press = 138.0420
	+Volume = 11046.0437
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957004 8.22447e-06
	- 2 104.52 0.000741426
	----------------- Step 75000 ----- CPU = 1153.7502 (sec) ----------------
	-TotEng = -3305.9931 KinEng = 675.6825 Temp = 313.0905
	-PotEng = -3981.6756 E_bond = 0.6641 E_angle = 0.4772
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6622
	-E_coul = 25295.4725 E_long = -30014.9516 Press = -452.0500
	-Volume = 11113.0935
	+ 2 0.956989 5.39164e-06
	+ 2 104.52 0.000408208
	+---------------- Step 75000 ----- CPU = 678.2785 (sec) ----------------
	+TotEng = -3340.8711 KinEng = 653.2971 Temp = 302.7177
	+PotEng = -3994.1683 E_bond = 1.2441 E_angle = 0.3716
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1339
	+E_coul = 25290.7636 E_long = -30013.6814 Press = -270.4910
	+Volume = 10889.1590
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.956981 4.85311e-06
	- 2 104.52 0.000483126
	----------------- Step 80000 ----- CPU = 1230.5838 (sec) ----------------
	-TotEng = -3331.0481 KinEng = 616.3410 Temp = 285.5934
	-PotEng = -3947.3891 E_bond = 0.9999 E_angle = 1.8326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5582
	-E_coul = 25319.5499 E_long = -30015.3297 Press = 93.6393
	-Volume = 11033.7001
	+ 2 0.957022 7.10082e-06
	+ 2 104.52 0.00053061
	+---------------- Step 80000 ----- CPU = 723.3811 (sec) ----------------
	+TotEng = -3267.2734 KinEng = 645.5161 Temp = 299.1123
	+PotEng = -3912.7895 E_bond = 0.4348 E_angle = 6.3750
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.3300
	+E_coul = 25319.4515 E_long = -30016.3807 Press = 852.2084
	+Volume = 11138.3340
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.957017 7.89047e-06
	- 2 104.52 0.000580795
	----------------- Step 85000 ----- CPU = 1291.3123 (sec) ----------------
	-TotEng = -3310.1033 KinEng = 647.6465 Temp = 300.0994
	-PotEng = -3957.7498 E_bond = 0.6311 E_angle = 2.2949
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.6345
	-E_coul = 25301.1866 E_long = -30015.4969 Press = -127.2443
	-Volume = 11069.5559
	+ 2 0.956964 8.73398e-06
	+ 2 104.52 0.00066914
	+---------------- Step 85000 ----- CPU = 768.3046 (sec) ----------------
	+TotEng = -3291.6916 KinEng = 674.0680 Temp = 312.3423
	+PotEng = -3965.7596 E_bond = 1.4345 E_angle = 2.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4671
	+E_coul = 25306.3265 E_long = -30017.5361 Press = 169.2136
	+Volume = 11055.8969
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.956993 5.7513e-06
	- 2 104.52 0.00052253
	----------------- Step 90000 ----- CPU = 1369.2522 (sec) ----------------
	-TotEng = -3350.2753 KinEng = 663.0130 Temp = 307.2198
	-PotEng = -4013.2884 E_bond = 0.2356 E_angle = 0.8536
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.9167
	-E_coul = 25223.0324 E_long = -30016.3266 Press = 339.4928
	-Volume = 11158.2683
	+ 2 0.957007 6.12156e-06
	+ 2 104.52 0.000458896
	+---------------- Step 90000 ----- CPU = 813.7143 (sec) ----------------
	+TotEng = -3315.7857 KinEng = 635.9351 Temp = 294.6727
	+PotEng = -3951.7208 E_bond = 1.0817 E_angle = 1.1620
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5503
	+E_coul = 25287.1961 E_long = -30016.7110 Press = 822.5877
	+Volume = 10920.8331
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956958 7.06079e-06
	- 2 104.52 0.000973341
	----------------- Step 95000 ----- CPU = 1433.8291 (sec) ----------------
	-TotEng = -3321.8945 KinEng = 615.8760 Temp = 285.3780
	-PotEng = -3937.7705 E_bond = 1.5522 E_angle = 2.8462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0593
	-E_coul = 25336.3178 E_long = -30015.5460 Press = -258.8784
	-Volume = 10902.9870
	+ 2 0.957042 6.45332e-06
	+ 2 104.52 0.000401069
	+---------------- Step 95000 ----- CPU = 859.6340 (sec) ----------------
	+TotEng = -3298.4141 KinEng = 661.4141 Temp = 306.4789
	+PotEng = -3959.8282 E_bond = 0.4813 E_angle = 2.9507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.4151
	+E_coul = 25321.0902 E_long = -30014.7656 Press = -287.9687
	+Volume = 11069.2530
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.956999 5.00731e-06
	- 2 104.52 0.000439036
	----------------- Step 100000 ----- CPU = 1498.3364 (sec) ----------------
	-TotEng = -3397.6983 KinEng = 640.7653 Temp = 296.9109
	-PotEng = -4038.4637 E_bond = 0.9592 E_angle = 1.3999
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.8336
	-E_coul = 25243.6826 E_long = -30017.3389 Press = -831.8069
	-Volume = 10888.1185
	+ 2 0.956965 9.38718e-06
	+ 2 104.52 0.000766934
	+---------------- Step 100000 ----- CPU = 904.9654 (sec) ----------------
	+TotEng = -3342.7635 KinEng = 666.5964 Temp = 308.8802
	+PotEng = -4009.3599 E_bond = 1.4377 E_angle = 0.5824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3286
	+E_coul = 25242.3884 E_long = -30015.0970 Press = -372.0969
	+Volume = 11289.3009
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956999 7.9367e-06
	- 2 104.52 0.000821331
	----------------- Step 105000 ----- CPU = 1580.0145 (sec) ----------------
	-TotEng = -3336.6535 KinEng = 617.5679 Temp = 286.1619
	-PotEng = -3954.2214 E_bond = 0.0719 E_angle = 0.5254
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.1191
	-E_coul = 25277.2085 E_long = -30016.1464 Press = 1008.2951
	-Volume = 10833.9905
	+ 2 0.957008 5.94751e-06
	+ 2 104.52 0.000411838
	+---------------- Step 105000 ----- CPU = 950.0283 (sec) ----------------
	+TotEng = -3340.6622 KinEng = 614.0591 Temp = 284.5361
	+PotEng = -3954.7214 E_bond = 1.8326 E_angle = 0.6057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8303
	+E_coul = 25335.4797 E_long = -30015.4697 Press = 116.4367
	+Volume = 10902.9277
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.956943 5.47027e-06
	- 2 104.52 0.00047521
	----------------- Step 110000 ----- CPU = 1670.6522 (sec) ----------------
	-TotEng = -3281.3290 KinEng = 638.8682 Temp = 296.0318
	-PotEng = -3920.1973 E_bond = 0.8147 E_angle = 0.6841
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.9946
	-E_coul = 25389.9722 E_long = -30016.6628 Press = -652.3608
	-Volume = 11173.5243
	+ 2 0.957061 7.59926e-06
	+ 2 104.52 0.000811486
	+---------------- Step 110000 ----- CPU = 995.8236 (sec) ----------------
	+TotEng = -3257.7241 KinEng = 680.6541 Temp = 315.3941
	+PotEng = -3938.3783 E_bond = 0.5393 E_angle = 5.0598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3285
	+E_coul = 25352.5416 E_long = -30015.8475 Press = -763.6801
	+Volume = 11171.4467
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956961 8.59553e-06
	- 2 104.52 0.000806019
	----------------- Step 115000 ----- CPU = 1754.5437 (sec) ----------------
	-TotEng = -3224.0854 KinEng = 695.7405 Temp = 322.3847
	-PotEng = -3919.8259 E_bond = 0.4197 E_angle = 0.5386
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.1043
	-E_coul = 25313.1092 E_long = -30015.9977 Press = 1393.5963
	-Volume = 10934.0719
	+ 2 0.95704 6.3592e-06
	+ 2 104.52 0.000694746
	+---------------- Step 115000 ----- CPU = 1041.3998 (sec) ----------------
	+TotEng = -3276.4759 KinEng = 665.5797 Temp = 308.4091
	+PotEng = -3942.0556 E_bond = 0.8086 E_angle = 1.4831
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6631
	+E_coul = 25298.7745 E_long = -30016.7849 Press = 1013.5590
	+Volume = 10857.4169
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.956967 6.70203e-06
	- 2 104.52 0.000567855
	----------------- Step 120000 ----- CPU = 1824.3043 (sec) ----------------
	-TotEng = -3316.9156 KinEng = 648.3412 Temp = 300.4213
	-PotEng = -3965.2568 E_bond = 0.0526 E_angle = 1.2481
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.6369
	-E_coul = 25360.7931 E_long = -30010.9875 Press = -768.1160
	-Volume = 10695.0559
	+ 2 0.95698 6.08897e-06
	+ 2 104.52 0.000422737
	+---------------- Step 120000 ----- CPU = 1087.5531 (sec) ----------------
	+TotEng = -3303.2025 KinEng = 645.4850 Temp = 299.0978
	+PotEng = -3948.6874 E_bond = 0.1795 E_angle = 2.1007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1640
	+E_coul = 25299.3256 E_long = -30017.4571 Press = 949.5711
	+Volume = 10740.3035
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.957021 5.97786e-06
	- 2 104.52 0.000414139
	----------------- Step 125000 ----- CPU = 1898.6106 (sec) ----------------
	-TotEng = -3242.5404 KinEng = 649.1865 Temp = 300.8130
	-PotEng = -3891.7269 E_bond = 1.0670 E_angle = 0.8268
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2510
	-E_coul = 25399.0014 E_long = -30013.8731 Press = 396.7536
	-Volume = 10887.1652
	+ 2 0.957038 6.51494e-06
	+ 2 104.52 0.000582964
	+---------------- Step 125000 ----- CPU = 1133.2641 (sec) ----------------
	+TotEng = -3331.2153 KinEng = 631.2189 Temp = 292.4874
	+PotEng = -3962.4341 E_bond = 0.7841 E_angle = 1.0869
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.8280
	+E_coul = 25335.4109 E_long = -30015.5440 Press = -830.7134
	+Volume = 11116.8887
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956992 8.56877e-06
	- 2 104.52 0.000631269
	----------------- Step 130000 ----- CPU = 1975.4311 (sec) ----------------
	-TotEng = -3307.6150 KinEng = 634.9894 Temp = 294.2345
	-PotEng = -3942.6043 E_bond = 0.6212 E_angle = 2.5193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.2169
	-E_coul = 25331.7586 E_long = -30017.7204 Press = -408.5897
	-Volume = 11202.0924
	+ 2 0.956939 1.23522e-05
	+ 2 104.52 0.00125815
	+---------------- Step 130000 ----- CPU = 1178.7630 (sec) ----------------
	+TotEng = -3315.8868 KinEng = 650.1584 Temp = 301.2634
	+PotEng = -3966.0452 E_bond = 0.5166 E_angle = 1.0407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3402
	+E_coul = 25341.1379 E_long = -30016.0807 Press = -761.2865
	+Volume = 11099.1210
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956964 4.57455e-06
	- 2 104.52 0.000408075
	----------------- Step 135000 ----- CPU = 2054.8929 (sec) ----------------
	-TotEng = -3269.3047 KinEng = 642.7222 Temp = 297.8176
	-PotEng = -3912.0268 E_bond = 0.5534 E_angle = 1.6332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.1993
	-E_coul = 25363.8169 E_long = -30016.2296 Press = -70.2104
	-Volume = 11336.2364
	+ 2 0.956989 1.31572e-05
	+ 2 104.52 0.000977781
	+---------------- Step 135000 ----- CPU = 1224.4417 (sec) ----------------
	+TotEng = -3307.0121 KinEng = 643.2376 Temp = 298.0565
	+PotEng = -3950.2497 E_bond = 1.3683 E_angle = 3.0936
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8439
	+E_coul = 25322.2316 E_long = -30015.7872 Press = 40.5525
	+Volume = 10864.6021
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.957051 9.02553e-06
	- 2 104.52 0.000697189
	----------------- Step 140000 ----- CPU = 2126.8742 (sec) ----------------
	-TotEng = -3263.4626 KinEng = 688.6669 Temp = 319.1070
	-PotEng = -3952.1295 E_bond = 1.5398 E_angle = 1.6210
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4535
	-E_coul = 25307.0330 E_long = -30016.7768 Press = 141.2366
	-Volume = 11085.8594
	+ 2 0.957028 7.68127e-06
	+ 2 104.52 0.000607747
	+---------------- Step 140000 ----- CPU = 1270.8468 (sec) ----------------
	+TotEng = -3281.6244 KinEng = 654.8176 Temp = 303.4223
	+PotEng = -3936.4421 E_bond = 0.9719 E_angle = 3.9385
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9704
	+E_coul = 25380.1609 E_long = -30012.4837 Press = -709.6530
	+Volume = 10873.8309
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.956954 6.88183e-06
	- 2 104.52 0.000685902
	----------------- Step 145000 ----- CPU = 2195.1390 (sec) ----------------
	-TotEng = -3280.8508 KinEng = 639.3360 Temp = 296.2486
	-PotEng = -3920.1868 E_bond = 0.7081 E_angle = 2.2973
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1758
	-E_coul = 25354.4356 E_long = -30014.8036 Press = -191.7837
	-Volume = 11108.9704
	+ 2 0.957025 6.10008e-06
	+ 2 104.52 0.000444577
	+---------------- Step 145000 ----- CPU = 1318.2900 (sec) ----------------
	+TotEng = -3305.1316 KinEng = 655.6367 Temp = 303.8018
	+PotEng = -3960.7683 E_bond = 3.1006 E_angle = 0.4912
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.1836
	+E_coul = 25274.3291 E_long = -30016.8729 Press = 822.5288
	+Volume = 10822.5940
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957002 4.67899e-06
	- 2 104.52 0.00042118
	----------------- Step 150000 ----- CPU = 2256.1890 (sec) ----------------
	-TotEng = -3275.4412 KinEng = 677.8674 Temp = 314.1029
	-PotEng = -3953.3086 E_bond = 0.2114 E_angle = 0.4426
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8622
	-E_coul = 25319.2621 E_long = -30015.0869 Press = -362.1008
	-Volume = 11284.0338
	+ 2 0.957003 6.85766e-06
	+ 2 104.52 0.00049754
	+---------------- Step 150000 ----- CPU = 1363.9895 (sec) ----------------
	+TotEng = -3294.3601 KinEng = 642.3072 Temp = 297.6254
	+PotEng = -3936.6673 E_bond = 0.8345 E_angle = 1.2302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7004
	+E_coul = 25315.5607 E_long = -30014.9931 Press = 553.3168
	+Volume = 10858.3368
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.957046 5.22804e-06
	- 2 104.52 0.000395196
	----------------- Step 155000 ----- CPU = 2317.7027 (sec) ----------------
	-TotEng = -3273.6898 KinEng = 660.6590 Temp = 306.1290
	-PotEng = -3934.3488 E_bond = 0.2950 E_angle = 0.6537
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.7431
	-E_coul = 25388.6834 E_long = -30015.7242 Press = -689.7240
	-Volume = 10877.0833
	+ 2 0.957036 5.87066e-06
	+ 2 104.52 0.000405982
	+---------------- Step 155000 ----- CPU = 1409.8782 (sec) ----------------
	+TotEng = -3301.2440 KinEng = 648.9330 Temp = 300.6955
	+PotEng = -3950.1770 E_bond = 1.3264 E_angle = 0.6304
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.2865
	+E_coul = 25362.7914 E_long = -30015.2116 Press = -857.9612
	+Volume = 11088.9302
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.957072 7.77346e-06
	- 2 104.52 0.000642491
	----------------- Step 160000 ----- CPU = 2389.3668 (sec) ----------------
	-TotEng = -3274.1236 KinEng = 642.6563 Temp = 297.7871
	-PotEng = -3916.7799 E_bond = 0.6459 E_angle = 1.9400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4845
	-E_coul = 25321.6168 E_long = -30014.4673 Press = 873.0771
	-Volume = 11060.0769
	+ 2 0.956989 5.07642e-06
	+ 2 104.52 0.000358211
	+---------------- Step 160000 ----- CPU = 1454.5890 (sec) ----------------
	+TotEng = -3293.4468 KinEng = 668.5445 Temp = 309.7829
	+PotEng = -3961.9912 E_bond = 2.3234 E_angle = 0.5317
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4575
	+E_coul = 25282.3943 E_long = -30015.6981 Press = 904.5284
	+Volume = 10784.8916
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957037 9.39305e-06
	- 2 104.52 0.000708637
	----------------- Step 165000 ----- CPU = 2454.5662 (sec) ----------------
	-TotEng = -3240.9177 KinEng = 706.9021 Temp = 327.5566
	-PotEng = -3947.8198 E_bond = 1.7435 E_angle = 0.8139
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.7981
	-E_coul = 25318.4965 E_long = -30014.6718 Press = 109.9957
	-Volume = 11144.7235
	+ 2 0.956991 1.73638e-05
	+ 2 104.52 0.00102903
	+---------------- Step 165000 ----- CPU = 1499.6550 (sec) ----------------
	+TotEng = -3360.4248 KinEng = 617.8434 Temp = 286.2896
	+PotEng = -3978.2682 E_bond = 1.7357 E_angle = 3.3793
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3028
	+E_coul = 25307.2090 E_long = -30013.8951 Press = -641.6704
	+Volume = 10897.5820
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957022 6.87614e-06
	- 2 104.52 0.000885315
	----------------- Step 170000 ----- CPU = 2524.5297 (sec) ----------------
	-TotEng = -3290.0646 KinEng = 633.6824 Temp = 293.6289
	-PotEng = -3923.7470 E_bond = 1.8596 E_angle = 2.4457
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.4042
	-E_coul = 25305.2794 E_long = -30012.7360 Press = 696.5535
	-Volume = 11151.0804
	+ 2 0.956959 4.71829e-06
	+ 2 104.52 0.00041398
	+---------------- Step 170000 ----- CPU = 1544.6391 (sec) ----------------
	+TotEng = -3244.7800 KinEng = 647.1740 Temp = 299.8805
	+PotEng = -3891.9540 E_bond = 2.0720 E_angle = 1.0380
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5599
	+E_coul = 25375.0983 E_long = -30014.7222 Press = 174.8219
	+Volume = 11092.6775
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957058 6.18585e-06
	- 2 104.52 0.000557742
	----------------- Step 175000 ----- CPU = 2595.7939 (sec) ----------------
	-TotEng = -3271.5534 KinEng = 660.0099 Temp = 305.8283
	-PotEng = -3931.5634 E_bond = 0.4716 E_angle = 0.3489
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2015
	-E_coul = 25378.1910 E_long = -30013.7764 Press = -420.2527
	-Volume = 10895.3335
	+ 2 0.956951 1.0174e-05
	+ 2 104.52 0.00112007
	+---------------- Step 175000 ----- CPU = 1590.8344 (sec) ----------------
	+TotEng = -3295.2851 KinEng = 671.8018 Temp = 311.2922
	+PotEng = -3967.0869 E_bond = 1.3438 E_angle = 1.3403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 860.0796
	+E_coul = 25184.9837 E_long = -30014.8342 Press = 2961.1016
	+Volume = 10459.6029
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956956 6.29592e-06
	- 2 104.52 0.000612941
	----------------- Step 180000 ----- CPU = 2663.6316 (sec) ----------------
	-TotEng = -3338.3190 KinEng = 632.9366 Temp = 293.2833
	-PotEng = -3971.2556 E_bond = 0.6177 E_angle = 1.7927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.3905
	-E_coul = 25324.4615 E_long = -30012.5180 Press = -726.8293
	-Volume = 11002.4876
	+ 2 0.957007 1.78346e-05
	+ 2 104.52 0.00105557
	+---------------- Step 180000 ----- CPU = 1637.6513 (sec) ----------------
	+TotEng = -3290.2959 KinEng = 641.7186 Temp = 297.3526
	+PotEng = -3932.0145 E_bond = 1.6862 E_angle = 0.4257
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1781
	+E_coul = 25325.7679 E_long = -30012.0724 Press = -86.9227
	+Volume = 11211.8392
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956978 6.5616e-06
	- 2 104.52 0.000427115
	----------------- Step 185000 ----- CPU = 2723.8119 (sec) ----------------
	-TotEng = -3370.4577 KinEng = 629.3541 Temp = 291.6233
	-PotEng = -3999.8118 E_bond = 1.0765 E_angle = 2.0607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3226
	-E_coul = 25254.0184 E_long = -30017.2900 Press = -298.7896
	-Volume = 11072.3289
	+ 2 0.957012 5.0665e-06
	+ 2 104.52 0.000437278
	+---------------- Step 185000 ----- CPU = 1683.3048 (sec) ----------------
	+TotEng = -3299.3554 KinEng = 654.9746 Temp = 303.4950
	+PotEng = -3954.3300 E_bond = 1.2383 E_angle = 1.5683
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.5876
	+E_coul = 25279.2440 E_long = -30014.9682 Press = 596.2667
	+Volume = 10883.0565
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.956995 5.99987e-06
	- 2 104.52 0.000507056
	----------------- Step 190000 ----- CPU = 2792.8821 (sec) ----------------
	-TotEng = -3364.8044 KinEng = 652.7581 Temp = 302.4680
	-PotEng = -4017.5626 E_bond = 1.0436 E_angle = 2.0782
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.8091
	-E_coul = 25197.4735 E_long = -30014.9669 Press = 563.1201
	-Volume = 10966.3321
	+ 2 0.957008 5.47574e-06
	+ 2 104.52 0.000473028
	+---------------- Step 190000 ----- CPU = 1728.5069 (sec) ----------------
	+TotEng = -3325.0188 KinEng = 647.9757 Temp = 300.2519
	+PotEng = -3972.9945 E_bond = 1.9411 E_angle = 2.5958
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.1854
	+E_coul = 25311.3234 E_long = -30017.0401 Press = -633.3418
	+Volume = 11035.6311
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957003 5.28894e-06
	- 2 104.52 0.00060661
	----------------- Step 195000 ----- CPU = 2857.6563 (sec) ----------------
	-TotEng = -3217.6312 KinEng = 646.7089 Temp = 299.6650
	-PotEng = -3864.3401 E_bond = 1.4135 E_angle = 0.9871
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7579
	-E_coul = 25456.6025 E_long = -30017.1012 Press = -253.5599
	-Volume = 11115.2309
	+ 2 0.956986 1.03084e-05
	+ 2 104.52 0.000612563
	+---------------- Step 195000 ----- CPU = 1776.1975 (sec) ----------------
	+TotEng = -3291.1713 KinEng = 639.6091 Temp = 296.3751
	+PotEng = -3930.7804 E_bond = 1.1636 E_angle = 2.1477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5959
	+E_coul = 25355.7297 E_long = -30014.4174 Press = -513.0286
	+Volume = 11282.9563
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957033 1.4179e-05
	- 2 104.52 0.000920161
	----------------- Step 200000 ----- CPU = 2917.5133 (sec) ----------------
	-TotEng = -3270.5039 KinEng = 691.4684 Temp = 320.4051
	-PotEng = -3961.9723 E_bond = 1.2439 E_angle = 2.2673
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.0505
	-E_coul = 25281.7123 E_long = -30013.2463 Press = 767.8040
	-Volume = 10967.1359
	+ 2 0.956971 8.17414e-06
	+ 2 104.52 0.00049289
	+---------------- Step 200000 ----- CPU = 1822.1755 (sec) ----------------
	+TotEng = -3333.2677 KinEng = 627.0054 Temp = 290.5349
	+PotEng = -3960.2730 E_bond = 0.7624 E_angle = 1.3168
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.2251
	+E_coul = 25292.6043 E_long = -30014.1816 Press = 678.5686
	+Volume = 10841.0172
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.956967 6.27125e-06
	- 2 104.52 0.000543825
	----------------- Step 205000 ----- CPU = 2978.4620 (sec) ----------------
	-TotEng = -3302.5601 KinEng = 640.9382 Temp = 296.9910
	-PotEng = -3943.4983 E_bond = 0.6053 E_angle = 1.1087
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.0011
	-E_coul = 25395.5264 E_long = -30015.7398 Press = -1357.1210
	-Volume = 10995.0909
	+ 2 0.957035 4.24442e-06
	+ 2 104.52 0.000401991
	+---------------- Step 205000 ----- CPU = 1868.6795 (sec) ----------------
	+TotEng = -3316.7762 KinEng = 653.2097 Temp = 302.6772
	+PotEng = -3969.9859 E_bond = 2.2602 E_angle = 2.3062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.6257
	+E_coul = 25310.1275 E_long = -30014.3055 Press = -377.6501
	+Volume = 11129.5781
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.956967 9.28403e-06
	- 2 104.52 0.000882636
	----------------- Step 210000 ----- CPU = 3040.4216 (sec) ----------------
	-TotEng = -3253.5648 KinEng = 658.8648 Temp = 305.2976
	-PotEng = -3912.4296 E_bond = 1.0048 E_angle = 0.6403
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4823
	-E_coul = 25368.7511 E_long = -30012.3081 Press = 277.3786
	-Volume = 10847.8266
	+ 2 0.956995 7.06412e-06
	+ 2 104.52 0.000626791
	+---------------- Step 210000 ----- CPU = 1914.3501 (sec) ----------------
	+TotEng = -3250.5762 KinEng = 644.3912 Temp = 298.5910
	+PotEng = -3894.9674 E_bond = 1.1268 E_angle = 1.9973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.0845
	+E_coul = 25433.9891 E_long = -30015.1651 Press = -579.9123
	+Volume = 10942.4951
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.957018 5.63764e-06
	- 2 104.52 0.000487962
	----------------- Step 215000 ----- CPU = 3102.1704 (sec) ----------------
	-TotEng = -3289.3155 KinEng = 645.4583 Temp = 299.0855
	-PotEng = -3934.7738 E_bond = 2.1342 E_angle = 0.8110
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8071
	-E_coul = 25360.9122 E_long = -30017.4383 Press = -239.2558
	-Volume = 11060.6927
	+ 2 0.956974 1.02558e-05
	+ 2 104.52 0.000955065
	+---------------- Step 215000 ----- CPU = 1959.6864 (sec) ----------------
	+TotEng = -3251.6480 KinEng = 648.0439 Temp = 300.2836
	+PotEng = -3899.6919 E_bond = 1.4544 E_angle = 0.4459
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5207
	+E_coul = 25401.8998 E_long = -30013.0127 Press = -42.4642
	+Volume = 11075.1329
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.957041 5.8291e-06
	- 2 104.52 0.000463574
	----------------- Step 220000 ----- CPU = 3163.7620 (sec) ----------------
	-TotEng = -3275.8222 KinEng = 644.5770 Temp = 298.6771
	-PotEng = -3920.3992 E_bond = 0.5141 E_angle = 3.1031
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9122
	-E_coul = 25370.4841 E_long = -30016.4128 Press = 335.5977
	-Volume = 10760.8669
	+ 2 0.956985 9.3097e-06
	+ 2 104.52 0.000626811
	+---------------- Step 220000 ----- CPU = 2005.4818 (sec) ----------------
	+TotEng = -3276.6555 KinEng = 678.8949 Temp = 314.5790
	+PotEng = -3955.5504 E_bond = 2.8313 E_angle = 1.9101
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7684
	+E_coul = 25322.0522 E_long = -30015.1123 Press = 184.6773
	+Volume = 10944.5081
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.956943 5.32861e-06
	- 2 104.52 0.000480196
	----------------- Step 225000 ----- CPU = 3208.8865 (sec) ----------------
	-TotEng = -3339.0471 KinEng = 635.3300 Temp = 294.3923
	-PotEng = -3974.3771 E_bond = 0.1846 E_angle = 1.7936
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.5164
	-E_coul = 25248.9523 E_long = -30014.8240 Press = 558.8024
	-Volume = 11210.5319
	+ 2 0.957004 7.87066e-06
	+ 2 104.52 0.000578292
	+---------------- Step 225000 ----- CPU = 2051.6483 (sec) ----------------
	+TotEng = -3234.6686 KinEng = 648.5920 Temp = 300.5375
	+PotEng = -3883.2605 E_bond = 0.9187 E_angle = 2.3833
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.5012
	+E_coul = 25434.5578 E_long = -30014.6215 Press = -461.0571
	+Volume = 11046.4199
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957022 6.6644e-06
	- 2 104.52 0.00087269
	----------------- Step 230000 ----- CPU = 3282.4002 (sec) ----------------
	-TotEng = -3240.3862 KinEng = 694.9577 Temp = 322.0220
	-PotEng = -3935.3439 E_bond = 1.6330 E_angle = 1.2526
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.2876
	-E_coul = 25371.4097 E_long = -30015.9267 Press = -791.4230
	-Volume = 11266.7003
	+ 2 0.956994 5.00169e-06
	+ 2 104.52 0.000485511
	+---------------- Step 230000 ----- CPU = 2096.3337 (sec) ----------------
	+TotEng = -3373.7802 KinEng = 622.2320 Temp = 288.3231
	+PotEng = -3996.0122 E_bond = 1.5056 E_angle = 2.9749
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0959
	+E_coul = 25266.1826 E_long = -30014.7712 Press = -501.5000
	+Volume = 11131.5919
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.956971 4.31952e-06
	- 2 104.52 0.000421146
	----------------- Step 235000 ----- CPU = 3358.5588 (sec) ----------------
	-TotEng = -3297.4691 KinEng = 667.9650 Temp = 309.5144
	-PotEng = -3965.4341 E_bond = 1.8768 E_angle = 0.5879
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2904
	-E_coul = 25308.8764 E_long = -30015.0656 Press = -30.9187
	-Volume = 10815.0289
	+ 2 0.957 5.24554e-06
	+ 2 104.52 0.00042579
	+---------------- Step 235000 ----- CPU = 2142.0998 (sec) ----------------
	+TotEng = -3337.5913 KinEng = 625.9916 Temp = 290.0652
	+PotEng = -3963.5829 E_bond = 0.3875 E_angle = 1.5871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.7738
	+E_coul = 25328.5989 E_long = -30015.9301 Press = -767.4166
	+Volume = 11053.1226
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956983 5.17368e-06
	- 2 104.52 0.000430129
	----------------- Step 240000 ----- CPU = 3440.1745 (sec) ----------------
	-TotEng = -3262.7583 KinEng = 661.3562 Temp = 306.4521
	-PotEng = -3924.1145 E_bond = 1.6850 E_angle = 1.1354
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.4676
	-E_coul = 25327.8503 E_long = -30015.2528 Press = 599.9597
	-Volume = 11141.3470
	+ 2 0.957062 8.67733e-06
	+ 2 104.52 0.000581563
	+---------------- Step 240000 ----- CPU = 2186.8258 (sec) ----------------
	+TotEng = -3266.6302 KinEng = 676.6519 Temp = 313.5396
	+PotEng = -3943.2821 E_bond = 0.5961 E_angle = 2.2643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2505
	+E_coul = 25329.5753 E_long = -30016.9683 Press = 423.0248
	+Volume = 10820.6669
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.956943 5.84474e-06
	- 2 104.52 0.000378563
	----------------- Step 245000 ----- CPU = 3504.6520 (sec) ----------------
	-TotEng = -3277.6665 KinEng = 652.2179 Temp = 302.2177
	-PotEng = -3929.8844 E_bond = 0.3798 E_angle = 2.7069
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8738
	-E_coul = 25295.5110 E_long = -30012.3560 Press = 587.2529
	-Volume = 11231.3967
	+ 2 0.957005 5.70504e-06
	+ 2 104.52 0.000414264
	+---------------- Step 245000 ----- CPU = 2231.6546 (sec) ----------------
	+TotEng = -3353.3325 KinEng = 619.5937 Temp = 287.1006
	+PotEng = -3972.9263 E_bond = 0.7347 E_angle = 1.2504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6619
	+E_coul = 25318.1791 E_long = -30017.7524 Press = -698.2671
	+Volume = 11018.4597
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956975 1.11466e-05
	- 2 104.52 0.00117701
	----------------- Step 250000 ----- CPU = 3573.5067 (sec) ----------------
	-TotEng = -3338.3479 KinEng = 650.3094 Temp = 301.3333
	-PotEng = -3988.6574 E_bond = 2.7202 E_angle = 1.0418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188
	-E_coul = 25250.5236 E_long = -30016.3617 Press = 685.6577
	-Volume = 10798.3586
	-Loop time of 3573.51 on 8 procs for 250000 steps with 1085 atoms
	-
	-Pair time (%) = 2202.31 (61.6289)
	-Bond time (%) = 0.304596 (0.00852373)
	-Kspce time (%) = 979.424 (27.4079)
	-Neigh time (%) = 84.2278 (2.35701)
	-Comm time (%) = 98.7694 (2.76393)
	-Outpt time (%) = 0.00387332 (0.00010839)
	-Other time (%) = 208.462 (5.83354)
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+---------------- Step 250000 ----- CPU = 2277.6584 (sec) ----------------
	+TotEng = -3247.1854 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0238 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 25399.2953 E_long = -30010.6313 Press = 498.2658
	+Volume = 10904.7238
	+Loop time of 2277.66 on 6 procs for 250000 steps with 1085 atoms

	-FFT time (% of Kspce) = 33.6279 (3.43344)
	-FFT Gflps 3d (1d only) = 4.07682 20.4767
	+Pair time (%) = 1688.15 (74.1176)
	+Bond time (%) = 0.286714 (0.0125881)
	+Kspce time (%) = 263.054 (11.5493)
	+Neigh time (%) = 65.1812 (2.86176)
	+Comm time (%) = 93.7683 (4.11687)
	+Outpt time (%) = 0.00301067 (0.000132183)
	+Other time (%) = 167.218 (7.34167)

	-Nlocal: 135.625 ave 141 max 125 min
	-Histogram: 1 0 0 0 0 2 2 0 0 3
	-Nghost: 4364 ave 4414 max 4315 min
	-Histogram: 1 1 1 1 0 0 1 1 1 1
	-Neighs: 52330.4 ave 57841 max 44678 min
	-Histogram: 1 0 0 1 2 0 1 0 1 2
	+Nlocal: 180.833 ave 190 max 168 min
	+Histogram: 1 0 0 0 0 3 0 1 0 1
	+Nghost: 5058.83 ave 5086 max 5042 min
	+Histogram: 1 1 1 1 1 0 0 0 0 1
	+Neighs: 69242 ave 74003 max 66251 min
	+Histogram: 2 2 0 0 0 0 0 0 1 1

	-Total # of neighbors = 418643
	-Ave neighs/atom = 385.846
	+Total # of neighbors = 415452
	+Ave neighs/atom = 382.905
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 19842
	-Dangerous builds = 2381
	+Neighbor list builds = 19838
	+Dangerous builds = 2399

	reset_timestep 0

	variable lambda equal ramp(1.0,0.0)

	-fix fADAPT all adapt 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes
	+fix fADAPT all adapt/fep 125000 pair lj/cut/tip4p/long/soft lambda 12 34 v_lambda after yes

	variable dlambda equal -0.05

	compute cFEP all fep ${temp} pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda
	compute cFEP all fep 300 pair lj/cut/tip4p/long/soft lambda 12 34 v_dlambda

	fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp

	# compute cRDF all rdf 100 3 3 3 4 4 4
	# fix fRDF all ave/time 2000 500 ${nsteps} c_cRDF file rdf.lammps mode vector

	group owater type 3
	360 atoms in group owater
	compute cMSD owater msd
	fix fMSD owater ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
	fix fMSD owater ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps

	dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
	dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
	dump_modify dCONF element C H O H

	run ${nsteps}
	run 2500000
	PPPM initialization ...
	- G vector (1/distance) = 0.286101
	+ G vector (1/distance) = 0.285843
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.0143378
	- estimated relative force accuracy = 4.31777e-05
	+ estimated absolute RMS force accuracy = 0.0144796
	+ estimated relative force accuracy = 4.36047e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675
	FEP settings ...
	temperature = 300.000000
	tail no
	lj/cut/tip4p/long/soft lambda 1-2 3-4
	SHAKE stats (type/ave/delta) on step 0
	- 2 0.956975 1.11466e-05
	- 2 104.52 0.00117701
	-Memory usage per processor = 7.75788 Mbytes
	+ 2 0.95702 6.77971e-06
	+ 2 104.52 0.000683484
	+Memory usage per processor = 7.22347 Mbytes
	---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
	-TotEng = -3337.9537 KinEng = 650.3094 Temp = 301.3333
	-PotEng = -3988.2631 E_bond = 2.7202 E_angle = 1.0418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.4188
	-E_coul = 27013.6517 E_long = -31779.0956 Press = 695.2495
	-Volume = 10798.3586
	+TotEng = -3247.2102 KinEng = 639.8384 Temp = 296.4814
	+PotEng = -3887.0486 E_bond = 3.2728 E_angle = 3.1778
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8617
	+E_coul = 27133.0899 E_long = -31744.4508 Press = 495.4427
	+Volume = 10904.7238
	SHAKE stats (type/ave/delta) on step 5000
	- 2 0.956965 6.98498e-06
	- 2 104.52 0.000529301
	----------------- Step 5000 ----- CPU = 73.1392 (sec) ----------------
	-TotEng = -3336.5213 KinEng = 656.9233 Temp = 304.3980
	-PotEng = -3993.4446 E_bond = 0.6171 E_angle = 5.3186
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.5285
	-E_coul = 27060.4523 E_long = -31780.3612 Press = -699.3845
	-Volume = 10877.1926
	+ 2 0.957006 5.3293e-06
	+ 2 104.52 0.00039328
	+---------------- Step 5000 ----- CPU = 45.5096 (sec) ----------------
	+TotEng = -3328.7892 KinEng = 646.1501 Temp = 299.4060
	+PotEng = -3974.9392 E_bond = 1.0886 E_angle = 1.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7802
	+E_coul = 27003.3807 E_long = -31748.8513 Press = 573.3621
	+Volume = 10840.7839
	SHAKE stats (type/ave/delta) on step 10000
	- 2 0.956996 4.36463e-06
	- 2 104.52 0.000444725
	----------------- Step 10000 ----- CPU = 151.3500 (sec) ----------------
	-TotEng = -3349.7608 KinEng = 603.3226 Temp = 279.5611
	-PotEng = -3953.0833 E_bond = 0.7655 E_angle = 1.8994
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6784
	-E_coul = 27067.0311 E_long = -31778.4577 Press = 88.8875
	-Volume = 11101.3236
	+ 2 0.956998 5.46421e-06
	+ 2 104.52 0.000480508
	+---------------- Step 10000 ----- CPU = 90.4484 (sec) ----------------
	+TotEng = -3272.8755 KinEng = 641.2280 Temp = 297.1253
	+PotEng = -3914.1035 E_bond = 2.1268 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.6168
	+E_coul = 27157.1307 E_long = -31750.6350 Press = -990.4329
	+Volume = 11054.5810
	SHAKE stats (type/ave/delta) on step 15000
	- 2 0.957021 6.64751e-06
	- 2 104.52 0.000766451
	----------------- Step 15000 ----- CPU = 212.8640 (sec) ----------------
	-TotEng = -3265.8394 KinEng = 674.5687 Temp = 312.5743
	-PotEng = -3940.4081 E_bond = 1.8983 E_angle = 1.2353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0580
	-E_coul = 27038.3781 E_long = -31777.9777 Press = 763.2917
	-Volume = 11276.6859
	+ 2 0.957046 4.61567e-06
	+ 2 104.52 0.000379913
	+---------------- Step 15000 ----- CPU = 136.1162 (sec) ----------------
	+TotEng = -3294.2213 KinEng = 662.7668 Temp = 307.1057
	+PotEng = -3956.9881 E_bond = 1.1292 E_angle = 0.6601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.5853
	+E_coul = 27020.2692 E_long = -31747.6317 Press = 460.5807
	+Volume = 11072.5695
	SHAKE stats (type/ave/delta) on step 20000
	- 2 0.957016 4.83319e-06
	- 2 104.52 0.000414033
	----------------- Step 20000 ----- CPU = 275.6254 (sec) ----------------
	-TotEng = -3169.7146 KinEng = 686.9188 Temp = 318.2970
	-PotEng = -3856.6334 E_bond = 3.2161 E_angle = 2.3953
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7368
	-E_coul = 27201.0420 E_long = -31779.0236 Press = 354.3916
	-Volume = 10864.6836
	+ 2 0.957017 1.17793e-05
	+ 2 104.52 0.00142293
	+---------------- Step 20000 ----- CPU = 182.0035 (sec) ----------------
	+TotEng = -3324.7221 KinEng = 627.9593 Temp = 290.9770
	+PotEng = -3952.6813 E_bond = 1.9203 E_angle = 1.6782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8177
	+E_coul = 27089.6518 E_long = -31751.7493 Press = -714.1644
	+Volume = 10949.9409
	SHAKE stats (type/ave/delta) on step 25000
	- 2 0.957025 8.54252e-06
	- 2 104.52 0.000715522
	----------------- Step 25000 ----- CPU = 334.2665 (sec) ----------------
	-TotEng = -3334.9707 KinEng = 632.2315 Temp = 292.9566
	-PotEng = -3967.2022 E_bond = 2.6586 E_angle = 1.0624
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.2585
	-E_coul = 27038.7605 E_long = -31778.9423 Press = 460.6617
	-Volume = 11039.9105
	+ 2 0.957015 1.08998e-05
	+ 2 104.52 0.00084596
	+---------------- Step 25000 ----- CPU = 227.8742 (sec) ----------------
	+TotEng = -3326.6643 KinEng = 624.1091 Temp = 289.1929
	+PotEng = -3950.7734 E_bond = 0.4885 E_angle = 1.0690
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6619
	+E_coul = 27040.9234 E_long = -31750.9162 Press = -72.0574
	+Volume = 11118.6671
	SHAKE stats (type/ave/delta) on step 30000
	- 2 0.956976 7.97946e-06
	- 2 104.52 0.000595965
	----------------- Step 30000 ----- CPU = 402.6630 (sec) ----------------
	-TotEng = -3278.7509 KinEng = 629.6288 Temp = 291.7506
	-PotEng = -3908.3798 E_bond = 0.4111 E_angle = 0.7535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.0647
	-E_coul = 27138.7341 E_long = -31776.3432 Press = -304.2212
	-Volume = 11184.4790
	+ 2 0.957021 4.90626e-06
	+ 2 104.52 0.000473692
	+---------------- Step 30000 ----- CPU = 276.5185 (sec) ----------------
	+TotEng = -3294.0655 KinEng = 652.8037 Temp = 302.4891
	+PotEng = -3946.8691 E_bond = 0.9685 E_angle = 0.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1560
	+E_coul = 27085.6421 E_long = -31750.2121 Press = -268.3681
	+Volume = 10949.6104
	SHAKE stats (type/ave/delta) on step 35000
	- 2 0.956984 5.29773e-06
	- 2 104.52 0.000434183
	----------------- Step 35000 ----- CPU = 497.0857 (sec) ----------------
	-TotEng = -3332.7812 KinEng = 625.0424 Temp = 289.6254
	-PotEng = -3957.8237 E_bond = 0.9576 E_angle = 0.6181
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3813
	-E_coul = 27117.5738 E_long = -31776.3544 Press = -1060.6095
	-Volume = 11104.0913
	+ 2 0.956949 7.6714e-06
	+ 2 104.52 0.000720106
	+---------------- Step 35000 ----- CPU = 325.0597 (sec) ----------------
	+TotEng = -3269.4196 KinEng = 649.7184 Temp = 301.0595
	+PotEng = -3919.1381 E_bond = 0.6630 E_angle = 1.3398
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0998
	+E_coul = 27098.1283 E_long = -31749.3690 Press = -186.1316
	+Volume = 11080.6525
	SHAKE stats (type/ave/delta) on step 40000
	- 2 0.957023 5.52037e-06
	- 2 104.52 0.000420901
	----------------- Step 40000 ----- CPU = 585.2758 (sec) ----------------
	-TotEng = -3263.8175 KinEng = 678.2899 Temp = 314.2986
	-PotEng = -3942.1074 E_bond = 1.5716 E_angle = 2.7509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2851
	-E_coul = 27127.9547 E_long = -31778.6697 Press = -601.9213
	-Volume = 10950.4861
	+ 2 0.957009 5.17228e-06
	+ 2 104.52 0.000421519
	+---------------- Step 40000 ----- CPU = 372.6156 (sec) ----------------
	+TotEng = -3309.5404 KinEng = 622.9128 Temp = 288.6386
	+PotEng = -3932.4532 E_bond = 0.4226 E_angle = 1.1392
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.5519
	+E_coul = 27096.1759 E_long = -31749.7428 Press = -258.8215
	+Volume = 10955.3133
	SHAKE stats (type/ave/delta) on step 45000
	- 2 0.956965 7.13038e-06
	- 2 104.52 0.000447165
	----------------- Step 45000 ----- CPU = 664.3955 (sec) ----------------
	-TotEng = -3361.3655 KinEng = 675.4761 Temp = 312.9948
	-PotEng = -4036.8416 E_bond = 0.8001 E_angle = 1.0857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2767
	-E_coul = 26968.2388 E_long = -31780.2429 Press = -195.5652
	-Volume = 11048.1255
	+ 2 0.957014 1.38139e-05
	+ 2 104.52 0.000841167
	+---------------- Step 45000 ----- CPU = 420.6826 (sec) ----------------
	+TotEng = -3276.4803 KinEng = 635.5688 Temp = 294.5030
	+PotEng = -3912.0491 E_bond = 0.5522 E_angle = 1.4714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7084
	+E_coul = 27097.9383 E_long = -31751.7195 Press = 375.7500
	+Volume = 10983.9489
	SHAKE stats (type/ave/delta) on step 50000
	- 2 0.957038 1.02096e-05
	- 2 104.52 0.0006356
	----------------- Step 50000 ----- CPU = 741.7851 (sec) ----------------
	-TotEng = -3284.0238 KinEng = 666.4782 Temp = 308.8255
	-PotEng = -3950.5021 E_bond = 1.7277 E_angle = 1.4830
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4340
	-E_coul = 27034.7585 E_long = -31774.9052 Press = 503.6324
	-Volume = 11221.8204
	+ 2 0.957023 1.20422e-05
	+ 2 104.52 0.000735749
	+---------------- Step 50000 ----- CPU = 469.0110 (sec) ----------------
	+TotEng = -3285.7677 KinEng = 661.1836 Temp = 306.3721
	+PotEng = -3946.9513 E_bond = 0.9480 E_angle = 0.7063
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4610
	+E_coul = 27097.6302 E_long = -31749.6968 Press = -621.4489
	+Volume = 10944.8194
	SHAKE stats (type/ave/delta) on step 55000
	- 2 0.957012 7.16943e-06
	- 2 104.52 0.00062796
	----------------- Step 55000 ----- CPU = 828.2088 (sec) ----------------
	-TotEng = -3233.4742 KinEng = 668.3941 Temp = 309.7132
	-PotEng = -3901.8683 E_bond = 0.7483 E_angle = 0.4622
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6588
	-E_coul = 27160.7509 E_long = -31778.4884 Press = -516.4684
	-Volume = 11267.8644
	+ 2 0.957004 7.24893e-06
	+ 2 104.52 0.000724981
	+---------------- Step 55000 ----- CPU = 517.4496 (sec) ----------------
	+TotEng = -3339.8250 KinEng = 622.8481 Temp = 288.6086
	+PotEng = -3962.6731 E_bond = 0.7279 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3027
	+E_coul = 27033.0247 E_long = -31750.0111 Press = 19.5747
	+Volume = 10929.8899
	SHAKE stats (type/ave/delta) on step 60000
	- 2 0.956997 5.16823e-06
	- 2 104.52 0.000376285
	----------------- Step 60000 ----- CPU = 907.8266 (sec) ----------------
	-TotEng = -3316.2588 KinEng = 674.5084 Temp = 312.5464
	-PotEng = -3990.7672 E_bond = 2.5296 E_angle = 1.0825
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.8088
	-E_coul = 26970.0626 E_long = -31780.2506 Press = 1303.8436
	-Volume = 10845.3530
	+ 2 0.956968 4.5319e-06
	+ 2 104.52 0.000389803
	+---------------- Step 60000 ----- CPU = 565.1397 (sec) ----------------
	+TotEng = -3236.3699 KinEng = 654.3300 Temp = 303.1963
	+PotEng = -3890.6999 E_bond = 0.4361 E_angle = 3.5401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7237
	+E_coul = 27174.9538 E_long = -31750.3536 Press = -1003.8314
	+Volume = 11259.7929
	SHAKE stats (type/ave/delta) on step 65000
	- 2 0.957027 1.34142e-05
	- 2 104.52 0.000731171
	----------------- Step 65000 ----- CPU = 976.5034 (sec) ----------------
	-TotEng = -3363.7387 KinEng = 655.9597 Temp = 303.9515
	-PotEng = -4019.6984 E_bond = 1.2200 E_angle = 1.5248
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.0426
	-E_coul = 26938.6833 E_long = -31781.1692 Press = 1703.6959
	-Volume = 10650.1157
	+ 2 0.957002 9.59054e-06
	+ 2 104.52 0.000652025
	+---------------- Step 65000 ----- CPU = 613.7904 (sec) ----------------
	+TotEng = -3358.4575 KinEng = 607.3797 Temp = 281.4410
	+PotEng = -3965.8372 E_bond = 0.7000 E_angle = 1.3040
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.9887
	+E_coul = 27120.4998 E_long = -31750.3296 Press = -1801.2342
	+Volume = 10906.6887
	SHAKE stats (type/ave/delta) on step 70000
	- 2 0.956962 1.42382e-05
	- 2 104.52 0.00125395
	----------------- Step 70000 ----- CPU = 1061.7630 (sec) ----------------
	-TotEng = -3310.9349 KinEng = 663.7482 Temp = 307.5605
	-PotEng = -3974.6831 E_bond = 1.5871 E_angle = 1.8497
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.6129
	-E_coul = 27065.7337 E_long = -31776.4666 Press = -548.3948
	-Volume = 11241.3001
	+ 2 0.956993 9.78417e-06
	+ 2 104.52 0.000905381
	+---------------- Step 70000 ----- CPU = 662.2722 (sec) ----------------
	+TotEng = -3312.1449 KinEng = 652.5030 Temp = 302.3498
	+PotEng = -3964.6479 E_bond = 0.6436 E_angle = 2.0754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.2935
	+E_coul = 27095.9767 E_long = -31751.6371 Press = -874.7120
	+Volume = 10907.3578
	SHAKE stats (type/ave/delta) on step 75000
	- 2 0.957004 5.3886e-06
	- 2 104.52 0.000451205
	----------------- Step 75000 ----- CPU = 1140.2078 (sec) ----------------
	-TotEng = -3301.0469 KinEng = 662.4069 Temp = 306.9389
	-PotEng = -3963.4537 E_bond = 3.7691 E_angle = 2.2025
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8736
	-E_coul = 27046.8703 E_long = -31778.1693 Press = 505.8376
	-Volume = 10773.8893
	+ 2 0.957073 1.50218e-05
	+ 2 104.52 0.00162806
	+---------------- Step 75000 ----- CPU = 711.5298 (sec) ----------------
	+TotEng = -3334.2267 KinEng = 638.6677 Temp = 295.9389
	+PotEng = -3972.8945 E_bond = 1.0645 E_angle = 1.3235
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2429
	+E_coul = 27033.4360 E_long = -31749.9613 Press = -515.1539
	+Volume = 11136.2031
	SHAKE stats (type/ave/delta) on step 80000
	- 2 0.956976 1.49503e-05
	- 2 104.52 0.00132792
	----------------- Step 80000 ----- CPU = 1211.3134 (sec) ----------------
	-TotEng = -3375.8621 KinEng = 634.1720 Temp = 293.8558
	-PotEng = -4010.0342 E_bond = 1.1636 E_angle = 1.7795
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 843.0085
	-E_coul = 26919.6283 E_long = -31775.6141 Press = 1244.6207
	-Volume = 11111.5329
	+ 2 0.957003 7.45755e-06
	+ 2 104.52 0.000691201
	+---------------- Step 80000 ----- CPU = 759.9303 (sec) ----------------
	+TotEng = -3335.7725 KinEng = 626.7367 Temp = 290.4104
	+PotEng = -3962.5092 E_bond = 2.8685 E_angle = 0.6226
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1029
	+E_coul = 27051.2021 E_long = -31750.3053 Press = -601.8767
	+Volume = 11101.0980
	SHAKE stats (type/ave/delta) on step 85000
	- 2 0.956915 8.38315e-06
	- 2 104.52 0.000653673
	----------------- Step 85000 ----- CPU = 1283.4180 (sec) ----------------
	-TotEng = -3348.3615 KinEng = 628.4660 Temp = 291.2118
	-PotEng = -3976.8275 E_bond = 1.1759 E_angle = 3.6027
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3453
	-E_coul = 27049.9958 E_long = -31777.9473 Press = 31.6261
	-Volume = 10901.2369
	+ 2 0.957029 1.10238e-05
	+ 2 104.52 0.000749527
	+---------------- Step 85000 ----- CPU = 808.6125 (sec) ----------------
	+TotEng = -3330.0000 KinEng = 658.0720 Temp = 304.9303
	+PotEng = -3988.0720 E_bond = 0.6360 E_angle = 1.8798
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.9703
	+E_coul = 26968.1900 E_long = -31750.7482 Press = 1099.8620
	+Volume = 10755.7144
	SHAKE stats (type/ave/delta) on step 90000
	- 2 0.957008 5.72333e-06
	- 2 104.52 0.000421375
	----------------- Step 90000 ----- CPU = 1373.2051 (sec) ----------------
	-TotEng = -3272.6812 KinEng = 656.0762 Temp = 304.0055
	-PotEng = -3928.7574 E_bond = 1.8287 E_angle = 1.5591
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.8403
	-E_coul = 27125.7008 E_long = -31780.6863 Press = -383.6320
	-Volume = 11059.2297
	+ 2 0.95697 1.43365e-05
	+ 2 104.52 0.00170274
	+---------------- Step 90000 ----- CPU = 858.3064 (sec) ----------------
	+TotEng = -3290.7353 KinEng = 663.7198 Temp = 307.5473
	+PotEng = -3954.4552 E_bond = 1.0773 E_angle = 0.9626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1640
	+E_coul = 27019.8799 E_long = -31747.5389 Press = 368.1956
	+Volume = 11022.6419
	SHAKE stats (type/ave/delta) on step 95000
	- 2 0.956993 5.73108e-06
	- 2 104.52 0.000518529
	----------------- Step 95000 ----- CPU = 1443.8933 (sec) ----------------
	-TotEng = -3326.4601 KinEng = 620.6036 Temp = 287.5686
	-PotEng = -3947.0637 E_bond = 1.4900 E_angle = 2.3703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.4136
	-E_coul = 27039.2627 E_long = -31777.6002 Press = 1109.9812
	-Volume = 10872.3639
	+ 2 0.957065 5.92725e-06
	+ 2 104.52 0.000480869
	+---------------- Step 95000 ----- CPU = 905.7862 (sec) ----------------
	+TotEng = -3340.7689 KinEng = 665.1563 Temp = 308.2129
	+PotEng = -4005.9252 E_bond = 1.7026 E_angle = 2.2508
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.0961
	+E_coul = 26936.3642 E_long = -31749.3389 Press = 310.9459
	+Volume = 11195.5041
	SHAKE stats (type/ave/delta) on step 100000
	- 2 0.956998 9.11948e-06
	- 2 104.52 0.000683837
	----------------- Step 100000 ----- CPU = 1507.7062 (sec) ----------------
	-TotEng = -3358.2167 KinEng = 642.2974 Temp = 297.6208
	-PotEng = -4000.5141 E_bond = 1.4444 E_angle = 1.4765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0161
	-E_coul = 27048.0570 E_long = -31777.5080 Press = -1508.3431
	-Volume = 11391.9787
	+ 2 0.956972 1.18928e-05
	+ 2 104.52 0.000908584
	+---------------- Step 100000 ----- CPU = 952.2954 (sec) ----------------
	+TotEng = -3290.4582 KinEng = 648.3201 Temp = 300.4115
	+PotEng = -3938.7783 E_bond = 1.9880 E_angle = 2.5035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5188
	+E_coul = 27054.5048 E_long = -31747.2934 Press = 349.6091
	+Volume = 10848.1692
	SHAKE stats (type/ave/delta) on step 105000
	- 2 0.956999 9.29175e-06
	- 2 104.52 0.000867619
	----------------- Step 105000 ----- CPU = 1589.9105 (sec) ----------------
	-TotEng = -3309.5663 KinEng = 646.6538 Temp = 299.6394
	-PotEng = -3956.2201 E_bond = 0.9672 E_angle = 0.8028
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7633
	-E_coul = 27089.2569 E_long = -31779.0104 Press = -101.7826
	-Volume = 11028.4978
	+ 2 0.957001 4.46887e-06
	+ 2 104.52 0.000464883
	+---------------- Step 105000 ----- CPU = 1000.2281 (sec) ----------------
	+TotEng = -3261.0482 KinEng = 645.6134 Temp = 299.1573
	+PotEng = -3906.6616 E_bond = 1.4367 E_angle = 2.4828
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.6452
	+E_coul = 27115.5333 E_long = -31745.7595 Press = 60.0830
	+Volume = 10908.8270
	SHAKE stats (type/ave/delta) on step 110000
	- 2 0.957006 1.07211e-05
	- 2 104.52 0.00142448
	----------------- Step 110000 ----- CPU = 1677.8877 (sec) ----------------
	-TotEng = -3340.8469 KinEng = 630.9418 Temp = 292.3590
	-PotEng = -3971.7887 E_bond = 0.5789 E_angle = 1.3072
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1550
	-E_coul = 27091.8206 E_long = -31778.6503 Press = -971.5806
	-Volume = 11184.9947
	+ 2 0.957008 5.08991e-06
	+ 2 104.52 0.000400631
	+---------------- Step 110000 ----- CPU = 1048.7722 (sec) ----------------
	+TotEng = -3290.5446 KinEng = 655.2759 Temp = 303.6346
	+PotEng = -3945.8205 E_bond = 0.7073 E_angle = 3.2320
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2193
	+E_coul = 27079.4973 E_long = -31747.4764 Press = -348.9313
	+Volume = 10927.3663
	SHAKE stats (type/ave/delta) on step 115000
	- 2 0.956991 7.02641e-06
	- 2 104.52 0.000474313
	----------------- Step 115000 ----- CPU = 1763.5571 (sec) ----------------
	-TotEng = -3280.6533 KinEng = 643.0810 Temp = 297.9839
	-PotEng = -3923.7342 E_bond = 0.3492 E_angle = 0.8558
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.9915
	-E_coul = 27179.9927 E_long = -31774.9234 Press = -1467.5282
	-Volume = 11221.2055
	+ 2 0.957073 1.31114e-05
	+ 2 104.52 0.000994278
	+---------------- Step 115000 ----- CPU = 1096.1060 (sec) ----------------
	+TotEng = -3247.8019 KinEng = 645.3595 Temp = 299.0397
	+PotEng = -3893.1614 E_bond = 1.0227 E_angle = 1.8394
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.3768
	+E_coul = 27135.9720 E_long = -31748.3723 Press = -139.1882
	+Volume = 10988.9364
	SHAKE stats (type/ave/delta) on step 120000
	- 2 0.957027 6.30151e-06
	- 2 104.52 0.000424609
	----------------- Step 120000 ----- CPU = 1837.9086 (sec) ----------------
	-TotEng = -3313.2472 KinEng = 651.0976 Temp = 301.6986
	-PotEng = -3964.3448 E_bond = 1.1595 E_angle = 0.6421
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.4368
	-E_coul = 27025.8271 E_long = -31778.4103 Press = 1673.1194
	-Volume = 10494.4202
	+ 2 0.956963 1.22407e-05
	+ 2 104.52 0.00101767
	+---------------- Step 120000 ----- CPU = 1142.7385 (sec) ----------------
	+TotEng = -3326.2075 KinEng = 667.8754 Temp = 309.4729
	+PotEng = -3994.0829 E_bond = 0.9796 E_angle = 0.4938
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0574
	+E_coul = 26979.1482 E_long = -31750.7620 Press = 867.0909
	+Volume = 10691.9496
	SHAKE stats (type/ave/delta) on step 125000
	- 2 0.957 9.26862e-06
	- 2 104.52 0.000634436
	----------------- Step 125000 ----- CPU = 1900.3724 (sec) ----------------
	-TotEng = -3321.6671 KinEng = 633.5751 Temp = 293.5792
	-PotEng = -3955.2423 E_bond = 1.7341 E_angle = 0.4570
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0885
	-E_coul = 27073.4097 E_long = -31775.9316 Press = 338.5107
	-Volume = 10718.2939
	+ 2 0.956969 8.48042e-06
	+ 2 104.52 0.000652829
	+---------------- Step 125000 ----- CPU = 1189.8122 (sec) ----------------
	+TotEng = -3369.6461 KinEng = 607.1935 Temp = 281.3547
	+PotEng = -3976.8396 E_bond = 1.7253 E_angle = 1.3966
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.5606
	+E_coul = 26979.1901 E_long = -31749.7123 Press = 784.3956
	+Volume = 11023.8388
	SHAKE stats (type/ave/delta) on step 130000
	- 2 0.956994 8.46441e-06
	- 2 104.52 0.000621598
	----------------- Step 130000 ----- CPU = 1974.7487 (sec) ----------------
	-TotEng = -3282.3169 KinEng = 624.2235 Temp = 289.2459
	-PotEng = -3906.5404 E_bond = 2.3580 E_angle = 2.3100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.9716
	-E_coul = 27139.7115 E_long = -31777.8915 Press = -153.9913
	-Volume = 10989.9594
	+ 2 0.957029 6.86644e-06
	+ 2 104.52 0.000546896
	+---------------- Step 130000 ----- CPU = 1235.5860 (sec) ----------------
	+TotEng = -3346.1426 KinEng = 625.7103 Temp = 289.9349
	+PotEng = -3971.8529 E_bond = 2.4196 E_angle = 0.7407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.9254
	+E_coul = 26960.4332 E_long = -31747.3718 Press = 851.4283
	+Volume = 11158.2507
	SHAKE stats (type/ave/delta) on step 135000
	- 2 0.956971 1.13657e-05
	- 2 104.52 0.000871779
	----------------- Step 135000 ----- CPU = 2055.2522 (sec) ----------------
	-TotEng = -3276.9074 KinEng = 626.6651 Temp = 290.3773
	-PotEng = -3903.5725 E_bond = 1.2901 E_angle = 0.6463
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.2912
	-E_coul = 27172.4782 E_long = -31777.2783 Press = -738.2159
	-Volume = 11108.1678
	+ 2 0.956942 4.56997e-06
	+ 2 104.52 0.000484739
	+---------------- Step 135000 ----- CPU = 1281.3454 (sec) ----------------
	+TotEng = -3234.1378 KinEng = 663.7213 Temp = 307.5480
	+PotEng = -3897.8591 E_bond = 2.0042 E_angle = 1.0686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.7954
	+E_coul = 27137.0489 E_long = -31749.7761 Press = -195.4821
	+Volume = 10964.9293
	SHAKE stats (type/ave/delta) on step 140000
	- 2 0.957021 5.10233e-06
	- 2 104.52 0.000534843
	----------------- Step 140000 ----- CPU = 2127.8539 (sec) ----------------
	-TotEng = -3296.3499 KinEng = 630.9612 Temp = 292.3680
	-PotEng = -3927.3111 E_bond = 0.1721 E_angle = 1.5105
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4608
	-E_coul = 27117.8650 E_long = -31779.3196 Press = -197.0275
	-Volume = 11068.7279
	+ 2 0.957003 4.30005e-06
	+ 2 104.52 0.000441202
	+---------------- Step 140000 ----- CPU = 1328.8301 (sec) ----------------
	+TotEng = -3277.0723 KinEng = 658.5756 Temp = 305.1636
	+PotEng = -3935.6480 E_bond = 1.2870 E_angle = 1.4595
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.9399
	+E_coul = 27099.3142 E_long = -31749.6487 Press = -335.4152
	+Volume = 10970.6644
	SHAKE stats (type/ave/delta) on step 145000
	- 2 0.956992 4.34711e-06
	- 2 104.52 0.000394536
	----------------- Step 145000 ----- CPU = 2204.2270 (sec) ----------------
	-TotEng = -3318.5071 KinEng = 629.6410 Temp = 291.7562
	-PotEng = -3948.1481 E_bond = 1.0244 E_angle = 3.8895
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4693
	-E_coul = 27082.3390 E_long = -31775.8704 Press = 155.9728
	-Volume = 10851.0244
	+ 2 0.95702 5.30404e-06
	+ 2 104.52 0.000343794
	+---------------- Step 145000 ----- CPU = 1374.7816 (sec) ----------------
	+TotEng = -3222.4427 KinEng = 686.1301 Temp = 317.9315
	+PotEng = -3908.5728 E_bond = 1.6011 E_angle = 1.2112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5763
	+E_coul = 27146.1309 E_long = -31749.0922 Press = -580.1974
	+Volume = 11099.5163
	SHAKE stats (type/ave/delta) on step 150000
	- 2 0.957021 6.0292e-06
	- 2 104.52 0.000412099
	----------------- Step 150000 ----- CPU = 2282.6902 (sec) ----------------
	-TotEng = -3289.2274 KinEng = 629.8078 Temp = 291.8335
	-PotEng = -3919.0351 E_bond = 1.2491 E_angle = 0.9053
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0389
	-E_coul = 27117.7834 E_long = -31780.0118 Press = 451.0219
	-Volume = 10807.0112
	+ 2 0.956995 1.10593e-05
	+ 2 104.52 0.001621
	+---------------- Step 150000 ----- CPU = 1421.1044 (sec) ----------------
	+TotEng = -3338.3437 KinEng = 622.0886 Temp = 288.2567
	+PotEng = -3960.4323 E_bond = 0.9418 E_angle = 1.1907
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3046
	+E_coul = 27052.3009 E_long = -31751.1703 Press = -243.5676
	+Volume = 11029.6355
	SHAKE stats (type/ave/delta) on step 155000
	- 2 0.956993 5.04248e-06
	- 2 104.52 0.0004489
	----------------- Step 155000 ----- CPU = 2365.3020 (sec) ----------------
	-TotEng = -3310.5772 KinEng = 618.4461 Temp = 286.5689
	-PotEng = -3929.0233 E_bond = 1.4700 E_angle = 2.0103
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.2005
	-E_coul = 27118.5732 E_long = -31777.2773 Press = 78.9586
	-Volume = 10932.1444
	+ 2 0.956935 6.66765e-06
	+ 2 104.52 0.000992935
	+---------------- Step 155000 ----- CPU = 1469.3086 (sec) ----------------
	+TotEng = -3327.5144 KinEng = 628.3036 Temp = 291.1365
	+PotEng = -3955.8179 E_bond = 1.1414 E_angle = 1.0733
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.3621
	+E_coul = 27032.5428 E_long = -31747.9375 Press = -25.4005
	+Volume = 11021.1240
	SHAKE stats (type/ave/delta) on step 160000
	- 2 0.957004 7.39613e-06
	- 2 104.52 0.000622821
	----------------- Step 160000 ----- CPU = 2441.0210 (sec) ----------------
	-TotEng = -3274.5917 KinEng = 651.7353 Temp = 301.9940
	-PotEng = -3926.3270 E_bond = 1.2092 E_angle = 3.6131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.4078
	-E_coul = 27149.1888 E_long = -31775.7458 Press = -587.5089
	-Volume = 10863.9019
	+ 2 0.956993 7.36367e-06
	+ 2 104.52 0.000778261
	+---------------- Step 160000 ----- CPU = 1518.0855 (sec) ----------------
	+TotEng = -3230.2194 KinEng = 660.0671 Temp = 305.8548
	+PotEng = -3890.2866 E_bond = 1.0473 E_angle = 1.7241
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6471
	+E_coul = 27115.4422 E_long = -31747.1473 Press = 369.1288
	+Volume = 11095.2683
	SHAKE stats (type/ave/delta) on step 165000
	- 2 0.957015 9.10498e-06
	- 2 104.52 0.000564035
	----------------- Step 165000 ----- CPU = 2530.0571 (sec) ----------------
	-TotEng = -3328.7984 KinEng = 648.0246 Temp = 300.2746
	-PotEng = -3976.8230 E_bond = 1.0606 E_angle = 1.7342
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4126
	-E_coul = 27069.5192 E_long = -31778.5496 Press = -497.8285
	-Volume = 10914.0062
	+ 2 0.957046 4.8178e-06
	+ 2 104.52 0.000470275
	+---------------- Step 165000 ----- CPU = 1567.2691 (sec) ----------------
	+TotEng = -3347.1770 KinEng = 606.1281 Temp = 280.8611
	+PotEng = -3953.3051 E_bond = 1.2118 E_angle = 0.8073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2242
	+E_coul = 27083.2335 E_long = -31751.7818 Press = -1137.7944
	+Volume = 11262.4202
	SHAKE stats (type/ave/delta) on step 170000
	- 2 0.957 7.73857e-06
	- 2 104.52 0.000746281
	----------------- Step 170000 ----- CPU = 2604.0490 (sec) ----------------
	-TotEng = -3308.6797 KinEng = 671.3421 Temp = 311.0792
	-PotEng = -3980.0218 E_bond = 1.2329 E_angle = 1.9912
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.7802
	-E_coul = 27002.1855 E_long = -31779.2115 Press = 1282.3814
	-Volume = 10822.1742
	+ 2 0.956992 5.46091e-06
	+ 2 104.52 0.000395393
	+---------------- Step 170000 ----- CPU = 1616.4030 (sec) ----------------
	+TotEng = -3325.7139 KinEng = 624.8087 Temp = 289.5171
	+PotEng = -3950.5226 E_bond = 0.7709 E_angle = 1.0498
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5154
	+E_coul = 27043.4095 E_long = -31748.2682 Press = 109.4759
	+Volume = 11041.9061
	SHAKE stats (type/ave/delta) on step 175000
	- 2 0.957036 8.5072e-06
	- 2 104.52 0.000658481
	----------------- Step 175000 ----- CPU = 2674.5935 (sec) ----------------
	-TotEng = -3303.8512 KinEng = 640.6664 Temp = 296.8651
	-PotEng = -3944.5176 E_bond = 1.7132 E_angle = 0.8167
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.2133
	-E_coul = 27056.6978 E_long = -31774.9586 Press = 555.3890
	-Volume = 11129.7013
	+ 2 0.956958 4.96276e-06
	+ 2 104.52 0.000459165
	+---------------- Step 175000 ----- CPU = 1664.3671 (sec) ----------------
	+TotEng = -3291.1527 KinEng = 657.5078 Temp = 304.6688
	+PotEng = -3948.6605 E_bond = 0.9916 E_angle = 3.6192
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.3226
	+E_coul = 26994.3911 E_long = -31746.9851 Press = 932.0161
	+Volume = 11100.7241
	SHAKE stats (type/ave/delta) on step 180000
	- 2 0.956994 5.67508e-06
	- 2 104.52 0.000398668
	----------------- Step 180000 ----- CPU = 2751.0244 (sec) ----------------
	-TotEng = -3262.4866 KinEng = 632.1709 Temp = 292.9285
	-PotEng = -3894.6575 E_bond = 0.0655 E_angle = 3.0162
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 653.7022
	-E_coul = 27227.4693 E_long = -31778.9107 Press = -1241.4979
	-Volume = 11029.2982
	+ 2 0.957024 7.4436e-06
	+ 2 104.52 0.000775609
	+---------------- Step 180000 ----- CPU = 1712.8459 (sec) ----------------
	+TotEng = -3272.3691 KinEng = 654.0577 Temp = 303.0702
	+PotEng = -3926.4268 E_bond = 0.3313 E_angle = 0.7128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3180
	+E_coul = 27056.7865 E_long = -31750.5753 Press = 679.3884
	+Volume = 11084.5732
	SHAKE stats (type/ave/delta) on step 185000
	- 2 0.956973 6.57939e-06
	- 2 104.52 0.000408868
	----------------- Step 185000 ----- CPU = 2839.1636 (sec) ----------------
	-TotEng = -3288.7192 KinEng = 638.4306 Temp = 295.8291
	-PotEng = -3927.1498 E_bond = 2.2300 E_angle = 0.7476
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8090
	-E_coul = 27127.5699 E_long = -31775.5062 Press = -177.2939
	-Volume = 10938.9780
	+ 2 0.956997 5.20189e-06
	+ 2 104.52 0.000449568
	+---------------- Step 185000 ----- CPU = 1761.0884 (sec) ----------------
	+TotEng = -3322.2657 KinEng = 627.6668 Temp = 290.8414
	+PotEng = -3949.9325 E_bond = 1.9822 E_angle = 0.3252
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7149
	+E_coul = 27079.7376 E_long = -31747.6924 Press = -667.0362
	+Volume = 11043.3960
	SHAKE stats (type/ave/delta) on step 190000
	- 2 0.956944 4.74207e-06
	- 2 104.52 0.00040891
	----------------- Step 190000 ----- CPU = 2912.8056 (sec) ----------------
	-TotEng = -3334.3372 KinEng = 628.4565 Temp = 291.2074
	-PotEng = -3962.7936 E_bond = 0.5621 E_angle = 1.1255
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.6836
	-E_coul = 27065.1819 E_long = -31779.3467 Press = 521.4309
	-Volume = 10689.1740
	+ 2 0.957022 6.24639e-06
	+ 2 104.52 0.000420586
	+---------------- Step 190000 ----- CPU = 1809.3339 (sec) ----------------
	+TotEng = -3275.7210 KinEng = 666.9271 Temp = 309.0334
	+PotEng = -3942.6481 E_bond = 0.2902 E_angle = 0.4664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4867
	+E_coul = 27071.7353 E_long = -31750.6267 Press = -370.8971
	+Volume = 11117.6373
	SHAKE stats (type/ave/delta) on step 195000
	- 2 0.957026 4.3433e-06
	- 2 104.52 0.000470543
	----------------- Step 195000 ----- CPU = 2973.2979 (sec) ----------------
	-TotEng = -3307.4365 KinEng = 625.0810 Temp = 289.6433
	-PotEng = -3932.5176 E_bond = 2.0283 E_angle = 1.3287
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.0601
	-E_coul = 27145.2022 E_long = -31779.1368 Press = -275.8122
	-Volume = 10817.0336
	+ 2 0.957018 5.36032e-06
	+ 2 104.52 0.000518591
	+---------------- Step 195000 ----- CPU = 1857.3217 (sec) ----------------
	+TotEng = -3353.7421 KinEng = 626.3395 Temp = 290.2264
	+PotEng = -3980.0815 E_bond = 0.4161 E_angle = 0.4946
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3556
	+E_coul = 27023.5625 E_long = -31747.9102 Press = -169.4176
	+Volume = 10886.3999
	SHAKE stats (type/ave/delta) on step 200000
	- 2 0.957036 1.15123e-05
	- 2 104.52 0.00102103
	----------------- Step 200000 ----- CPU = 3044.3857 (sec) ----------------
	-TotEng = -3321.1517 KinEng = 648.6323 Temp = 300.5562
	-PotEng = -3969.7840 E_bond = 1.7381 E_angle = 0.9823
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.9580
	-E_coul = 27128.8519 E_long = -31778.3142 Press = -1591.5285
	-Volume = 11089.7410
	+ 2 0.957014 6.28349e-06
	+ 2 104.52 0.000535107
	+---------------- Step 200000 ----- CPU = 1904.9512 (sec) ----------------
	+TotEng = -3345.2895 KinEng = 612.1480 Temp = 283.6505
	+PotEng = -3957.4374 E_bond = 0.3691 E_angle = 1.0967
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.6137
	+E_coul = 27049.3334 E_long = -31749.8503 Press = -70.4500
	+Volume = 10987.3856
	SHAKE stats (type/ave/delta) on step 205000
	- 2 0.957026 5.24956e-06
	- 2 104.52 0.000488277
	----------------- Step 205000 ----- CPU = 3121.0393 (sec) ----------------
	-TotEng = -3310.1411 KinEng = 629.0218 Temp = 291.4693
	-PotEng = -3939.1629 E_bond = 1.4015 E_angle = 3.2011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 662.0817
	-E_coul = 27172.3879 E_long = -31778.2351 Press = -1393.6375
	-Volume = 10799.1217
	+ 2 0.957007 4.79586e-06
	+ 2 104.52 0.000485412
	+---------------- Step 205000 ----- CPU = 1952.0817 (sec) ----------------
	+TotEng = -3292.5795 KinEng = 647.8945 Temp = 300.2143
	+PotEng = -3940.4740 E_bond = 1.7038 E_angle = 2.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.5687
	+E_coul = 27060.5998 E_long = -31750.7533 Press = -600.3070
	+Volume = 11320.2093
	SHAKE stats (type/ave/delta) on step 210000
	- 2 0.957023 5.74103e-06
	- 2 104.52 0.000374062
	----------------- Step 210000 ----- CPU = 3214.8370 (sec) ----------------
	-TotEng = -3337.3915 KinEng = 639.0020 Temp = 296.0938
	-PotEng = -3976.3935 E_bond = 0.1498 E_angle = 1.1464
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7369
	-E_coul = 27093.6148 E_long = -31777.0414 Press = -855.0149
	-Volume = 11087.1092
	+ 2 0.95693 5.60052e-06
	+ 2 104.52 0.00041251
	+---------------- Step 210000 ----- CPU = 1998.5632 (sec) ----------------
	+TotEng = -3320.0188 KinEng = 628.7497 Temp = 291.3432
	+PotEng = -3948.7685 E_bond = 0.5943 E_angle = 2.0010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5023
	+E_coul = 27083.1230 E_long = -31751.9890 Press = -485.7910
	+Volume = 10967.5934
	SHAKE stats (type/ave/delta) on step 215000
	- 2 0.956989 4.35962e-06
	- 2 104.52 0.000419074
	----------------- Step 215000 ----- CPU = 3301.8111 (sec) ----------------
	-TotEng = -3271.8181 KinEng = 621.8746 Temp = 288.1575
	-PotEng = -3893.6927 E_bond = 1.8219 E_angle = 1.0459
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.5475
	-E_coul = 27120.8396 E_long = -31772.9477 Press = 633.7697
	-Volume = 10997.1271
	+ 2 0.956989 1.26509e-05
	+ 2 104.52 0.000898602
	+---------------- Step 215000 ----- CPU = 2044.6924 (sec) ----------------
	+TotEng = -3266.4219 KinEng = 660.9972 Temp = 306.2857
	+PotEng = -3927.4191 E_bond = 0.4672 E_angle = 1.0278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7423
	+E_coul = 27086.1920 E_long = -31745.8484 Press = -264.2995
	+Volume = 11238.7921
	SHAKE stats (type/ave/delta) on step 220000
	- 2 0.956985 6.55496e-06
	- 2 104.52 0.000602394
	----------------- Step 220000 ----- CPU = 3377.6270 (sec) ----------------
	-TotEng = -3340.0247 KinEng = 664.0196 Temp = 307.6862
	-PotEng = -4004.0444 E_bond = 0.9961 E_angle = 0.4836
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3874
	-E_coul = 27062.2362 E_long = -31780.1477 Press = -546.4299
	-Volume = 10819.3694
	+ 2 0.956891 7.35901e-06
	+ 2 104.52 0.000614334
	+---------------- Step 220000 ----- CPU = 2092.0889 (sec) ----------------
	+TotEng = -3265.6552 KinEng = 657.8149 Temp = 304.8112
	+PotEng = -3923.4702 E_bond = 0.9198 E_angle = 0.7419
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.4101
	+E_coul = 27108.5515 E_long = -31749.0935 Press = 62.6629
	+Volume = 10969.5615
	SHAKE stats (type/ave/delta) on step 225000
	- 2 0.956982 4.76091e-06
	- 2 104.52 0.000462941
	----------------- Step 225000 ----- CPU = 3461.9271 (sec) ----------------
	-TotEng = -3280.6890 KinEng = 668.6159 Temp = 309.8160
	-PotEng = -3949.3049 E_bond = 3.2057 E_angle = 1.1326
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.3254
	-E_coul = 27066.1707 E_long = -31778.1394 Press = -49.0832
	-Volume = 11144.5856
	+ 2 0.957012 9.19435e-06
	+ 2 104.52 0.000581163
	+---------------- Step 225000 ----- CPU = 2140.3165 (sec) ----------------
	+TotEng = -3310.6139 KinEng = 656.0693 Temp = 304.0023
	+PotEng = -3966.6832 E_bond = 1.6220 E_angle = 0.8703
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7102
	+E_coul = 26979.6206 E_long = -31748.5063 Press = 576.4573
	+Volume = 11127.3204
	SHAKE stats (type/ave/delta) on step 230000
	- 2 0.957031 5.83674e-06
	- 2 104.52 0.000585099
	----------------- Step 230000 ----- CPU = 3534.7663 (sec) ----------------
	-TotEng = -3238.3073 KinEng = 668.6727 Temp = 309.8423
	-PotEng = -3906.9800 E_bond = 1.6233 E_angle = 1.4106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0904
	-E_coul = 27172.7174 E_long = -31779.8217 Press = -366.3162
	-Volume = 10801.5570
	+ 2 0.95704 7.77158e-06
	+ 2 104.52 0.000630951
	+---------------- Step 230000 ----- CPU = 2188.4118 (sec) ----------------
	+TotEng = -3383.7164 KinEng = 655.0778 Temp = 303.5429
	+PotEng = -4038.7942 E_bond = 0.8227 E_angle = 0.9987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 863.2931
	+E_coul = 26846.1844 E_long = -31750.0931 Press = 1740.9036
	+Volume = 10903.8076
	SHAKE stats (type/ave/delta) on step 235000
	- 2 0.957026 6.57737e-06
	- 2 104.52 0.000496499
	----------------- Step 235000 ----- CPU = 3610.6379 (sec) ----------------
	-TotEng = -3311.9773 KinEng = 655.0531 Temp = 303.5314
	-PotEng = -3967.0305 E_bond = 2.0927 E_angle = 2.1295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7643
	-E_coul = 27091.6559 E_long = -31777.6729 Press = -589.7935
	-Volume = 10865.9825
	+ 2 0.957018 6.24246e-06
	+ 2 104.52 0.000403646
	+---------------- Step 235000 ----- CPU = 2236.0129 (sec) ----------------
	+TotEng = -3266.4215 KinEng = 685.0196 Temp = 317.4169
	+PotEng = -3951.4411 E_bond = 0.9463 E_angle = 4.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.9400
	+E_coul = 26993.8657 E_long = -31747.4706 Press = 1273.1553
	+Volume = 10968.4652
	SHAKE stats (type/ave/delta) on step 240000
	- 2 0.956956 4.89641e-06
	- 2 104.52 0.000433122
	----------------- Step 240000 ----- CPU = 3692.8067 (sec) ----------------
	-TotEng = -3293.9074 KinEng = 641.6488 Temp = 297.3203
	-PotEng = -3935.5562 E_bond = 3.2366 E_angle = 0.9976
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.9231
	-E_coul = 27098.6321 E_long = -31778.3456 Press = 553.6415
	-Volume = 10645.2196
	+ 2 0.957024 4.56796e-06
	+ 2 104.52 0.000493475
	+---------------- Step 240000 ----- CPU = 2284.3185 (sec) ----------------
	+TotEng = -3279.6315 KinEng = 662.3536 Temp = 306.9142
	+PotEng = -3941.9851 E_bond = 0.5754 E_angle = 2.1602
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.6550
	+E_coul = 27099.5533 E_long = -31749.9290 Press = -636.6149
	+Volume = 11028.5031
	SHAKE stats (type/ave/delta) on step 245000
	- 2 0.957033 5.8253e-06
	- 2 104.52 0.000517397
	----------------- Step 245000 ----- CPU = 3773.9397 (sec) ----------------
	-TotEng = -3307.9852 KinEng = 650.1304 Temp = 301.2504
	-PotEng = -3958.1156 E_bond = 0.5834 E_angle = 1.0234
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3711
	-E_coul = 27065.8731 E_long = -31780.9667 Press = 341.0393
	-Volume = 10986.4850
	+ 2 0.95698 8.8357e-06
	+ 2 104.52 0.000620858
	+---------------- Step 245000 ----- CPU = 2332.5433 (sec) ----------------
	+TotEng = -3352.4158 KinEng = 633.2722 Temp = 293.4388
	+PotEng = -3985.6880 E_bond = 1.0328 E_angle = 1.0634
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.2770
	+E_coul = 27005.9696 E_long = -31752.0307 Press = -27.3091
	+Volume = 11078.1248
	SHAKE stats (type/ave/delta) on step 250000
	- 2 0.956999 8.49099e-06
	- 2 104.52 0.000552124
	----------------- Step 250000 ----- CPU = 3858.5891 (sec) ----------------
	-TotEng = -3304.5449 KinEng = 618.3970 Temp = 286.5461
	-PotEng = -3922.9418 E_bond = 0.4544 E_angle = 5.8502
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5402
	-E_coul = 27123.9901 E_long = -31779.7768 Press = -171.0192
	-Volume = 10954.9875
	+ 2 0.956981 7.45741e-06
	+ 2 104.52 0.000469078
	+---------------- Step 250000 ----- CPU = 2380.7226 (sec) ----------------
	+TotEng = -3292.1192 KinEng = 653.8512 Temp = 302.9745
	+PotEng = -3945.9704 E_bond = 0.0910 E_angle = 1.9782
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.7833
	+E_coul = 27044.3551 E_long = -31748.1782 Press = 517.3284
	+Volume = 10927.5805
	SHAKE stats (type/ave/delta) on step 255000
	- 2 0.957002 6.75602e-06
	- 2 104.52 0.000585213
	----------------- Step 255000 ----- CPU = 3914.9269 (sec) ----------------
	-TotEng = -3296.2666 KinEng = 659.9322 Temp = 305.7922
	-PotEng = -3956.1988 E_bond = 2.4342 E_angle = 1.6420
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.7474
	-E_coul = 27029.8631 E_long = -31776.8854 Press = 1437.8163
	-Volume = 10795.7235
	+ 2 0.956934 9.361e-06
	+ 2 104.52 0.00071429
	+---------------- Step 255000 ----- CPU = 2426.8396 (sec) ----------------
	+TotEng = -3334.9975 KinEng = 659.1450 Temp = 305.4275
	+PotEng = -3994.1425 E_bond = 1.0075 E_angle = 1.0610
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1365
	+E_coul = 27020.1084 E_long = -31751.4559 Press = -724.5508
	+Volume = 11073.3493
	SHAKE stats (type/ave/delta) on step 260000
	- 2 0.956965 8.41523e-06
	- 2 104.52 0.000904623
	----------------- Step 260000 ----- CPU = 3990.3201 (sec) ----------------
	-TotEng = -3258.1276 KinEng = 661.1777 Temp = 306.3693
	-PotEng = -3919.3053 E_bond = 3.2122 E_angle = 2.1096
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4454
	-E_coul = 27156.9574 E_long = -31778.0299 Press = -547.8153
	-Volume = 11037.5898
	+ 2 0.956943 1.86214e-05
	+ 2 104.52 0.00190242
	+---------------- Step 260000 ----- CPU = 2472.0105 (sec) ----------------
	+TotEng = -3263.2816 KinEng = 641.6661 Temp = 297.3283
	+PotEng = -3904.9477 E_bond = 2.7691 E_angle = 1.9615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6586
	+E_coul = 27123.6505 E_long = -31745.9873 Press = -424.6986
	+Volume = 11036.8358
	SHAKE stats (type/ave/delta) on step 265000
	- 2 0.956952 7.52148e-06
	- 2 104.52 0.000748684
	----------------- Step 265000 ----- CPU = 4071.3846 (sec) ----------------
	-TotEng = -3299.9465 KinEng = 628.3289 Temp = 291.1482
	-PotEng = -3928.2754 E_bond = 1.2522 E_angle = 2.8946
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.4468
	-E_coul = 27121.6967 E_long = -31777.5657 Press = -571.6517
	-Volume = 11141.1153
	+ 2 0.957024 6.72792e-06
	+ 2 104.52 0.000577036
	+---------------- Step 265000 ----- CPU = 2517.5365 (sec) ----------------
	+TotEng = -3252.3239 KinEng = 669.2865 Temp = 310.1267
	+PotEng = -3921.6104 E_bond = 0.9275 E_angle = 1.0022
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7141
	+E_coul = 27119.7593 E_long = -31750.0135 Press = -781.2370
	+Volume = 11085.2690
	SHAKE stats (type/ave/delta) on step 270000
	- 2 0.957048 1.00755e-05
	- 2 104.52 0.000526959
	----------------- Step 270000 ----- CPU = 4149.5857 (sec) ----------------
	-TotEng = -3262.6359 KinEng = 636.8195 Temp = 295.0825
	-PotEng = -3899.4554 E_bond = 1.0862 E_angle = 1.1997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2331
	-E_coul = 27158.1070 E_long = -31779.0814 Press = -562.5216
	-Volume = 11327.5511
	+ 2 0.957009 4.77745e-06
	+ 2 104.52 0.000462287
	+---------------- Step 270000 ----- CPU = 2564.1481 (sec) ----------------
	+TotEng = -3283.9143 KinEng = 620.5400 Temp = 287.5391
	+PotEng = -3904.4543 E_bond = 2.0535 E_angle = 2.9443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0589
	+E_coul = 27120.4990 E_long = -31751.0100 Press = -255.6552
	+Volume = 11027.6826
	SHAKE stats (type/ave/delta) on step 275000
	- 2 0.95696 1.16805e-05
	- 2 104.52 0.000739475
	----------------- Step 275000 ----- CPU = 4226.0687 (sec) ----------------
	-TotEng = -3291.3873 KinEng = 662.3902 Temp = 306.9312
	-PotEng = -3953.7775 E_bond = 0.9961 E_angle = 1.2066
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3859
	-E_coul = 27078.5893 E_long = -31779.9555 Press = 352.3732
	-Volume = 10792.2816
	+ 2 0.956961 4.62823e-06
	+ 2 104.52 0.000472888
	+---------------- Step 275000 ----- CPU = 2610.0869 (sec) ----------------
	+TotEng = -3330.9557 KinEng = 644.5017 Temp = 298.6422
	+PotEng = -3975.4574 E_bond = 2.9454 E_angle = 3.7035
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9219
	+E_coul = 27005.4981 E_long = -31751.5263 Press = -143.6383
	+Volume = 11039.7976
	SHAKE stats (type/ave/delta) on step 280000
	- 2 0.956961 5.6486e-06
	- 2 104.52 0.000540972
	----------------- Step 280000 ----- CPU = 4297.4306 (sec) ----------------
	-TotEng = -3275.5885 KinEng = 623.1436 Temp = 288.7456
	-PotEng = -3898.7321 E_bond = 1.1250 E_angle = 1.6432
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4417
	-E_coul = 27132.9711 E_long = -31775.9131 Press = 306.8240
	-Volume = 11214.9646
	+ 2 0.957042 8.62034e-06
	+ 2 104.52 0.000751147
	+---------------- Step 280000 ----- CPU = 2658.9442 (sec) ----------------
	+TotEng = -3342.0853 KinEng = 643.1368 Temp = 298.0098
	+PotEng = -3985.2221 E_bond = 2.1526 E_angle = 1.0425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.2769
	+E_coul = 26958.3312 E_long = -31750.0253 Press = 718.8800
	+Volume = 11192.2348
	SHAKE stats (type/ave/delta) on step 285000
	- 2 0.95699 6.05575e-06
	- 2 104.52 0.000492045
	----------------- Step 285000 ----- CPU = 4382.2287 (sec) ----------------
	-TotEng = -3274.7715 KinEng = 659.0788 Temp = 305.3968
	-PotEng = -3933.8503 E_bond = 0.9503 E_angle = 3.7535
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.6677
	-E_coul = 27083.6608 E_long = -31777.8826 Press = 547.4028
	-Volume = 10989.8568
	+ 2 0.956979 8.35483e-06
	+ 2 104.52 0.000501818
	+---------------- Step 285000 ----- CPU = 2707.4203 (sec) ----------------
	+TotEng = -3368.5605 KinEng = 610.5378 Temp = 282.9044
	+PotEng = -3979.0984 E_bond = 1.1167 E_angle = 0.8412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.9234
	+E_coul = 26972.8575 E_long = -31749.8373 Press = 760.5359
	+Volume = 10887.8174
	SHAKE stats (type/ave/delta) on step 290000
	- 2 0.957009 5.28424e-06
	- 2 104.52 0.000522765
	----------------- Step 290000 ----- CPU = 4462.5198 (sec) ----------------
	-TotEng = -3345.8999 KinEng = 619.1279 Temp = 286.8848
	-PotEng = -3965.0279 E_bond = 2.1091 E_angle = 1.5646
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.6582
	-E_coul = 26990.5124 E_long = -31778.8721 Press = 1128.9499
	-Volume = 11063.2054
	+ 2 0.956978 5.9524e-06
	+ 2 104.52 0.000495056
	+---------------- Step 290000 ----- CPU = 2755.8257 (sec) ----------------
	+TotEng = -3305.0463 KinEng = 638.7748 Temp = 295.9885
	+PotEng = -3943.8211 E_bond = 1.0270 E_angle = 0.9491
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.4449
	+E_coul = 27036.7917 E_long = -31748.0338 Press = 122.1167
	+Volume = 11093.0372
	SHAKE stats (type/ave/delta) on step 295000
	- 2 0.95702 5.93563e-06
	- 2 104.52 0.000427088
	----------------- Step 295000 ----- CPU = 4538.0450 (sec) ----------------
	-TotEng = -3316.5656 KinEng = 675.4518 Temp = 312.9835
	-PotEng = -3992.0174 E_bond = 1.1882 E_angle = 0.6654
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.8110
	-E_coul = 27046.1235 E_long = -31777.8054 Press = -257.8939
	-Volume = 10868.5763
	+ 2 0.95703 7.44122e-06
	+ 2 104.52 0.000436681
	+---------------- Step 295000 ----- CPU = 2804.6385 (sec) ----------------
	+TotEng = -3179.4777 KinEng = 705.4471 Temp = 326.8825
	+PotEng = -3884.9249 E_bond = 2.6894 E_angle = 1.4273
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.2326
	+E_coul = 27161.6732 E_long = -31748.9474 Press = -552.6314
	+Volume = 11227.0467
	SHAKE stats (type/ave/delta) on step 300000
	- 2 0.956944 6.72328e-06
	- 2 104.52 0.00058033
	----------------- Step 300000 ----- CPU = 4629.7422 (sec) ----------------
	-TotEng = -3234.4627 KinEng = 659.9372 Temp = 305.7946
	-PotEng = -3894.3999 E_bond = 0.5651 E_angle = 1.0218
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.9871
	-E_coul = 27159.4622 E_long = -31776.4361 Press = 529.7735
	-Volume = 10908.6223
	+ 2 0.956928 1.09209e-05
	+ 2 104.52 0.000801304
	+---------------- Step 300000 ----- CPU = 2852.5451 (sec) ----------------
	+TotEng = -3321.9317 KinEng = 671.0667 Temp = 310.9516
	+PotEng = -3992.9984 E_bond = 0.4412 E_angle = 2.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8605
	+E_coul = 27004.5044 E_long = -31750.9796 Press = 163.3873
	+Volume = 10735.6887
	SHAKE stats (type/ave/delta) on step 305000
	- 2 0.956954 5.44665e-06
	- 2 104.52 0.00043537
	----------------- Step 305000 ----- CPU = 4716.2127 (sec) ----------------
	-TotEng = -3280.6655 KinEng = 640.7478 Temp = 296.9028
	-PotEng = -3921.4133 E_bond = 0.5375 E_angle = 0.8236
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.5556
	-E_coul = 27089.7083 E_long = -31775.0383 Press = 541.4540
	-Volume = 11043.8619
	+ 2 0.95697 9.19645e-06
	+ 2 104.52 0.000729526
	+---------------- Step 305000 ----- CPU = 2901.1418 (sec) ----------------
	+TotEng = -3274.3677 KinEng = 661.0894 Temp = 306.3285
	+PotEng = -3935.4571 E_bond = 0.9514 E_angle = 2.2141
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.9085
	+E_coul = 27127.6399 E_long = -31749.1710 Press = -995.4156
	+Volume = 10923.0223
	SHAKE stats (type/ave/delta) on step 310000
	- 2 0.957082 1.34461e-05
	- 2 104.52 0.000998449
	----------------- Step 310000 ----- CPU = 4788.4260 (sec) ----------------
	-TotEng = -3284.3869 KinEng = 666.1087 Temp = 308.6542
	-PotEng = -3950.4956 E_bond = 0.8207 E_angle = 0.6162
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.4676
	-E_coul = 27038.2773 E_long = -31775.6773 Press = 1541.3210
	-Volume = 10693.8169
	+ 2 0.957 8.11489e-06
	+ 2 104.52 0.000882888
	+---------------- Step 310000 ----- CPU = 2948.7836 (sec) ----------------
	+TotEng = -3261.6237 KinEng = 648.5459 Temp = 300.5162
	+PotEng = -3910.1696 E_bond = 0.4482 E_angle = 3.0468
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.4580
	+E_coul = 27098.1739 E_long = -31748.2965 Press = 584.2417
	+Volume = 10895.4264
	SHAKE stats (type/ave/delta) on step 315000
	- 2 0.956987 1.15352e-05
	- 2 104.52 0.000967514
	----------------- Step 315000 ----- CPU = 4845.1048 (sec) ----------------
	-TotEng = -3234.8408 KinEng = 663.9252 Temp = 307.6425
	-PotEng = -3898.7659 E_bond = 0.9507 E_angle = 1.9122
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7521
	-E_coul = 27177.4910 E_long = -31778.8720 Press = -357.1820
	-Volume = 10888.9076
	+ 2 0.957031 8.61433e-06
	+ 2 104.52 0.000613011
	+---------------- Step 315000 ----- CPU = 2996.7182 (sec) ----------------
	+TotEng = -3274.2924 KinEng = 636.8310 Temp = 295.0879
	+PotEng = -3911.1235 E_bond = 1.6545 E_angle = 1.6024
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.4381
	+E_coul = 27035.8176 E_long = -31747.6359 Press = 1332.0208
	+Volume = 11029.3418
	SHAKE stats (type/ave/delta) on step 320000
	- 2 0.956986 9.46509e-06
	- 2 104.52 0.000916921
	----------------- Step 320000 ----- CPU = 4921.5481 (sec) ----------------
	-TotEng = -3333.7848 KinEng = 653.0261 Temp = 302.5922
	-PotEng = -3986.8109 E_bond = 0.8406 E_angle = 2.8732
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.6989
	-E_coul = 27002.7377 E_long = -31778.9613 Press = 567.1521
	-Volume = 10933.2968
	+ 2 0.956965 6.61774e-06
	+ 2 104.52 0.000389234
	+---------------- Step 320000 ----- CPU = 3044.6858 (sec) ----------------
	+TotEng = -3283.0436 KinEng = 655.7666 Temp = 303.8620
	+PotEng = -3938.8102 E_bond = 0.7906 E_angle = 1.0132
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9311
	+E_coul = 27028.4820 E_long = -31750.0271 Press = 775.9268
	+Volume = 10932.8224
	SHAKE stats (type/ave/delta) on step 325000
	- 2 0.957006 8.32475e-06
	- 2 104.52 0.000671457
	----------------- Step 325000 ----- CPU = 4990.6391 (sec) ----------------
	-TotEng = -3225.5204 KinEng = 637.5561 Temp = 295.4239
	-PotEng = -3863.0765 E_bond = 0.8133 E_angle = 4.2233
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1959
	-E_coul = 27203.0077 E_long = -31777.3166 Press = -277.9378
	-Volume = 11077.9679
	+ 2 0.957008 7.97058e-06
	+ 2 104.52 0.000634735
	+---------------- Step 325000 ----- CPU = 3093.8064 (sec) ----------------
	+TotEng = -3336.9447 KinEng = 616.5134 Temp = 285.6733
	+PotEng = -3953.4580 E_bond = 1.3760 E_angle = 2.9968
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5853
	+E_coul = 27029.3635 E_long = -31747.7797 Press = 248.8050
	+Volume = 11072.0321
	SHAKE stats (type/ave/delta) on step 330000
	- 2 0.956942 7.77322e-06
	- 2 104.52 0.000851897
	----------------- Step 330000 ----- CPU = 5076.0264 (sec) ----------------
	-TotEng = -3305.9149 KinEng = 628.2390 Temp = 291.1066
	-PotEng = -3934.1540 E_bond = 1.1756 E_angle = 1.7566
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.3363
	-E_coul = 27130.5552 E_long = -31774.9777 Press = -434.1245
	-Volume = 11000.0648
	+ 2 0.957034 8.52382e-06
	+ 2 104.52 0.000656581
	+---------------- Step 330000 ----- CPU = 3140.6271 (sec) ----------------
	+TotEng = -3330.6853 KinEng = 636.0576 Temp = 294.7295
	+PotEng = -3966.7429 E_bond = 0.5342 E_angle = 3.3002
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7484
	+E_coul = 27045.0678 E_long = -31750.3934 Press = -300.7077
	+Volume = 10948.2151
	SHAKE stats (type/ave/delta) on step 335000
	- 2 0.957096 1.24949e-05
	- 2 104.52 0.000905612
	----------------- Step 335000 ----- CPU = 5154.5419 (sec) ----------------
	-TotEng = -3324.4310 KinEng = 633.6189 Temp = 293.5995
	-PotEng = -3958.0500 E_bond = 2.6224 E_angle = 2.7144
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.1376
	-E_coul = 27057.4907 E_long = -31777.0151 Press = -99.4009
	-Volume = 10993.4670
	+ 2 0.957064 4.98434e-06
	+ 2 104.52 0.000387362
	+---------------- Step 335000 ----- CPU = 3187.5662 (sec) ----------------
	+TotEng = -3261.6421 KinEng = 656.6228 Temp = 304.2588
	+PotEng = -3918.2649 E_bond = 1.4537 E_angle = 1.8371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9197
	+E_coul = 27130.1701 E_long = -31747.6456 Press = -521.0231
	+Volume = 11073.2272
	SHAKE stats (type/ave/delta) on step 340000
	- 2 0.956935 6.58406e-06
	- 2 104.52 0.000620197
	----------------- Step 340000 ----- CPU = 5221.5308 (sec) ----------------
	-TotEng = -3270.2319 KinEng = 672.6366 Temp = 311.6791
	-PotEng = -3942.8685 E_bond = 3.2775 E_angle = 0.3223
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.7678
	-E_coul = 27076.6689 E_long = -31776.9049 Press = 485.4100
	-Volume = 10736.5310
	+ 2 0.956994 5.41777e-06
	+ 2 104.52 0.000497943
	+---------------- Step 340000 ----- CPU = 3234.7046 (sec) ----------------
	+TotEng = -3298.4111 KinEng = 617.3770 Temp = 286.0735
	+PotEng = -3915.7882 E_bond = 0.2042 E_angle = 2.3615
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.8125
	+E_coul = 27073.7001 E_long = -31749.8665 Press = 378.7470
	+Volume = 11016.7251
	SHAKE stats (type/ave/delta) on step 345000
	- 2 0.957021 8.80746e-06
	- 2 104.52 0.00104002
	----------------- Step 345000 ----- CPU = 5292.3117 (sec) ----------------
	-TotEng = -3304.7277 KinEng = 632.8570 Temp = 293.2464
	-PotEng = -3937.5847 E_bond = 0.8845 E_angle = 2.2131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.4694
	-E_coul = 27108.3418 E_long = -31776.4934 Press = -498.4768
	-Volume = 11087.6670
	+ 2 0.957008 9.11994e-06
	+ 2 104.52 0.000624699
	+---------------- Step 345000 ----- CPU = 3282.1319 (sec) ----------------
	+TotEng = -3333.8249 KinEng = 621.1502 Temp = 287.8218
	+PotEng = -3954.9751 E_bond = 0.5810 E_angle = 1.1151
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.8840
	+E_coul = 27000.5272 E_long = -31749.0823 Press = 1228.1792
	+Volume = 10711.7871
	SHAKE stats (type/ave/delta) on step 350000
	- 2 0.956975 1.49341e-05
	- 2 104.52 0.00155132
	----------------- Step 350000 ----- CPU = 5351.5084 (sec) ----------------
	-TotEng = -3252.9598 KinEng = 651.2898 Temp = 301.7876
	-PotEng = -3904.2496 E_bond = 0.2830 E_angle = 2.2411
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.6415
	-E_coul = 27150.1203 E_long = -31778.5355 Press = -301.3296
	-Volume = 11031.9060
	+ 2 0.957005 7.34847e-06
	+ 2 104.52 0.000751973
	+---------------- Step 350000 ----- CPU = 3329.3212 (sec) ----------------
	+TotEng = -3292.6960 KinEng = 642.0544 Temp = 297.5082
	+PotEng = -3934.7504 E_bond = 0.6312 E_angle = 0.8597
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.5802
	+E_coul = 27108.1131 E_long = -31750.9345 Press = -582.0475
	+Volume = 11054.8495
	SHAKE stats (type/ave/delta) on step 355000
	- 2 0.957043 6.97551e-06
	- 2 104.52 0.000551739
	----------------- Step 355000 ----- CPU = 5433.6256 (sec) ----------------
	-TotEng = -3323.8817 KinEng = 656.7101 Temp = 304.2992
	-PotEng = -3980.5917 E_bond = 0.6401 E_angle = 1.3639
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.0001
	-E_coul = 27012.0514 E_long = -31771.6472 Press = 347.9441
	-Volume = 11103.0861
	+ 2 0.957 6.92278e-06
	+ 2 104.52 0.000616718
	+---------------- Step 355000 ----- CPU = 3377.1709 (sec) ----------------
	+TotEng = -3270.0417 KinEng = 637.5996 Temp = 295.4440
	+PotEng = -3907.6413 E_bond = 1.0201 E_angle = 1.9555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.0794
	+E_coul = 27117.0813 E_long = -31750.7776 Press = 142.2478
	+Volume = 10912.8212
	SHAKE stats (type/ave/delta) on step 360000
	- 2 0.956999 5.73653e-06
	- 2 104.52 0.000472637
	----------------- Step 360000 ----- CPU = 5517.7378 (sec) ----------------
	-TotEng = -3298.7539 KinEng = 623.0917 Temp = 288.7215
	-PotEng = -3921.8456 E_bond = 1.8480 E_angle = 1.1701
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1138
	-E_coul = 27138.0532 E_long = -31775.0308 Press = -472.5739
	-Volume = 11056.9060
	+ 2 0.957039 6.96565e-06
	+ 2 104.52 0.000591875
	+---------------- Step 360000 ----- CPU = 3425.2886 (sec) ----------------
	+TotEng = -3399.5568 KinEng = 618.1774 Temp = 286.4443
	+PotEng = -4017.7342 E_bond = 1.5462 E_angle = 1.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9659
	+E_coul = 26928.4846 E_long = -31751.1786 Press = 772.5393
	+Volume = 10909.4803
	SHAKE stats (type/ave/delta) on step 365000
	- 2 0.956965 6.8884e-06
	- 2 104.52 0.000406525
	----------------- Step 365000 ----- CPU = 5586.0018 (sec) ----------------
	-TotEng = -3299.5458 KinEng = 676.4581 Temp = 313.4498
	-PotEng = -3976.0039 E_bond = 0.7169 E_angle = 1.7561
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 670.5019
	-E_coul = 27126.8336 E_long = -31775.8125 Press = -1604.2683
	-Volume = 11010.7589
	+ 2 0.957009 4.56603e-06
	+ 2 104.52 0.000433312
	+---------------- Step 365000 ----- CPU = 3473.5644 (sec) ----------------
	+TotEng = -3287.5736 KinEng = 674.6592 Temp = 312.6163
	+PotEng = -3962.2328 E_bond = 0.9587 E_angle = 2.6947
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.0727
	+E_coul = 27073.4764 E_long = -31752.4353 Press = -508.2948
	+Volume = 11132.4568
	SHAKE stats (type/ave/delta) on step 370000
	- 2 0.957039 9.77418e-06
	- 2 104.52 0.000927748
	----------------- Step 370000 ----- CPU = 5662.1940 (sec) ----------------
	-TotEng = -3290.6238 KinEng = 650.9492 Temp = 301.6298
	-PotEng = -3941.5730 E_bond = 2.2448 E_angle = 0.5916
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.7837
	-E_coul = 27100.0235 E_long = -31776.2165 Press = -257.6965
	-Volume = 11148.4585
	+ 2 0.956932 6.08915e-06
	+ 2 104.52 0.000433611
	+---------------- Step 370000 ----- CPU = 3521.9928 (sec) ----------------
	+TotEng = -3327.8885 KinEng = 642.7068 Temp = 297.8105
	+PotEng = -3970.5953 E_bond = 0.4921 E_angle = 1.2832
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2375
	+E_coul = 27056.6075 E_long = -31752.2156 Press = -100.4839
	+Volume = 10883.9428
	SHAKE stats (type/ave/delta) on step 375000
	- 2 0.957032 1.18656e-05
	- 2 104.52 0.00147394
	----------------- Step 375000 ----- CPU = 5730.2851 (sec) ----------------
	-TotEng = -3287.3976 KinEng = 642.4792 Temp = 297.7050
	-PotEng = -3929.8768 E_bond = 0.6808 E_angle = 0.7799
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.7859
	-E_coul = 27100.7824 E_long = -31779.9058 Press = 1008.9703
	-Volume = 10605.6906
	+ 2 0.957039 7.89585e-06
	+ 2 104.52 0.000652752
	+---------------- Step 375000 ----- CPU = 3569.9388 (sec) ----------------
	+TotEng = -3263.1497 KinEng = 650.4043 Temp = 301.3773
	+PotEng = -3913.5540 E_bond = 2.9221 E_angle = 2.1629
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.5396
	+E_coul = 27112.7688 E_long = -31748.9474 Press = -190.5868
	+Volume = 10966.1699
	SHAKE stats (type/ave/delta) on step 380000
	- 2 0.957014 6.4878e-06
	- 2 104.52 0.000412084
	----------------- Step 380000 ----- CPU = 5802.4231 (sec) ----------------
	-TotEng = -3267.2309 KinEng = 639.3373 Temp = 296.2492
	-PotEng = -3906.5682 E_bond = 0.8655 E_angle = 1.1247
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.2436
	-E_coul = 27207.1060 E_long = -31774.9080 Press = -1297.7557
	-Volume = 11135.0281
	+ 2 0.95696 6.12165e-06
	+ 2 104.52 0.000394455
	+---------------- Step 380000 ----- CPU = 3614.7898 (sec) ----------------
	+TotEng = -3324.8790 KinEng = 616.4880 Temp = 285.6615
	+PotEng = -3941.3671 E_bond = 2.6669 E_angle = 0.9145
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.8742
	+E_coul = 27031.2859 E_long = -31750.1086 Press = 776.5821
	+Volume = 10838.4121
	SHAKE stats (type/ave/delta) on step 385000
	- 2 0.957004 7.8918e-06
	- 2 104.52 0.000448306
	----------------- Step 385000 ----- CPU = 5875.1480 (sec) ----------------
	-TotEng = -3342.4279 KinEng = 639.3234 Temp = 296.2427
	-PotEng = -3981.7513 E_bond = 0.9079 E_angle = 0.5454
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.0072
	-E_coul = 27042.8863 E_long = -31777.0982 Press = 158.5110
	-Volume = 10880.3724
	+ 2 0.957001 7.0625e-06
	+ 2 104.52 0.000861248
	+---------------- Step 385000 ----- CPU = 3661.4492 (sec) ----------------
	+TotEng = -3278.1163 KinEng = 661.6048 Temp = 306.5672
	+PotEng = -3939.7210 E_bond = 1.2135 E_angle = 1.5764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1629
	+E_coul = 27052.7951 E_long = -31747.4690 Press = -169.6840
	+Volume = 11386.3478
	SHAKE stats (type/ave/delta) on step 390000
	- 2 0.957002 5.60313e-06
	- 2 104.52 0.00045441
	----------------- Step 390000 ----- CPU = 5939.9027 (sec) ----------------
	-TotEng = -3297.2538 KinEng = 658.1826 Temp = 304.9815
	-PotEng = -3955.4363 E_bond = 1.7862 E_angle = 0.6204
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0891
	-E_coul = 27053.4117 E_long = -31780.3437 Press = 478.0824
	-Volume = 10897.7722
	+ 2 0.957002 1.0713e-05
	+ 2 104.52 0.000683249
	+---------------- Step 390000 ----- CPU = 3708.8853 (sec) ----------------
	+TotEng = -3267.7720 KinEng = 626.2092 Temp = 290.1660
	+PotEng = -3893.9812 E_bond = 1.8657 E_angle = 2.7700
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.3409
	+E_coul = 27091.4602 E_long = -31750.4181 Press = 880.6337
	+Volume = 10851.7573
	SHAKE stats (type/ave/delta) on step 395000
	- 2 0.956964 5.38602e-06
	- 2 104.52 0.000389974
	----------------- Step 395000 ----- CPU = 6006.9745 (sec) ----------------
	-TotEng = -3299.4213 KinEng = 636.5573 Temp = 294.9610
	-PotEng = -3935.9786 E_bond = 1.0849 E_angle = 2.0630
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0349
	-E_coul = 27057.9583 E_long = -31777.1197 Press = 953.3048
	-Volume = 11083.2772
	+ 2 0.956974 8.09384e-06
	+ 2 104.52 0.00056612
	+---------------- Step 395000 ----- CPU = 3753.9600 (sec) ----------------
	+TotEng = -3263.9410 KinEng = 656.1233 Temp = 304.0273
	+PotEng = -3920.0643 E_bond = 1.1398 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7487
	+E_coul = 27068.6027 E_long = -31749.0082 Press = 607.4166
	+Volume = 11006.0441
	SHAKE stats (type/ave/delta) on step 400000
	- 2 0.956968 1.3756e-05
	- 2 104.52 0.00105644
	----------------- Step 400000 ----- CPU = 6086.7759 (sec) ----------------
	-TotEng = -3328.1222 KinEng = 642.5729 Temp = 297.7485
	-PotEng = -3970.6951 E_bond = 1.1306 E_angle = 2.4257
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3961
	-E_coul = 27054.0420 E_long = -31778.6895 Press = -141.1436
	-Volume = 11029.0790
	+ 2 0.956955 1.24119e-05
	+ 2 104.52 0.00105207
	+---------------- Step 400000 ----- CPU = 3798.4266 (sec) ----------------
	+TotEng = -3318.4945 KinEng = 646.2975 Temp = 299.4743
	+PotEng = -3964.7920 E_bond = 0.3614 E_angle = 1.2428
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7450
	+E_coul = 27056.7740 E_long = -31750.9152 Press = -408.1886
	+Volume = 10914.7556
	SHAKE stats (type/ave/delta) on step 405000
	- 2 0.957036 4.41944e-06
	- 2 104.52 0.000411915
	----------------- Step 405000 ----- CPU = 6176.4948 (sec) ----------------
	-TotEng = -3309.5069 KinEng = 655.4583 Temp = 303.7192
	-PotEng = -3964.9652 E_bond = 1.9126 E_angle = 1.6508
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.2424
	-E_coul = 27028.0955 E_long = -31776.8665 Press = 654.7238
	-Volume = 10870.9835
	+ 2 0.957002 8.08105e-06
	+ 2 104.52 0.000768119
	+---------------- Step 405000 ----- CPU = 3845.9456 (sec) ----------------
	+TotEng = -3293.6700 KinEng = 665.4986 Temp = 308.3715
	+PotEng = -3959.1686 E_bond = 1.0975 E_angle = 1.1811
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4164
	+E_coul = 27043.5475 E_long = -31748.4110 Press = -528.5450
	+Volume = 11224.4591
	SHAKE stats (type/ave/delta) on step 410000
	- 2 0.95702 5.05465e-06
	- 2 104.52 0.000384355
	----------------- Step 410000 ----- CPU = 6262.1325 (sec) ----------------
	-TotEng = -3330.4710 KinEng = 609.6754 Temp = 282.5048
	-PotEng = -3940.1464 E_bond = 1.4519 E_angle = 0.9523
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.7299
	-E_coul = 27119.0999 E_long = -31778.3804 Press = -307.4749
	-Volume = 10750.5161
	+ 2 0.957008 2.37257e-05
	+ 2 104.52 0.00199547
	+---------------- Step 410000 ----- CPU = 3894.1988 (sec) ----------------
	+TotEng = -3310.9998 KinEng = 679.6436 Temp = 314.9259
	+PotEng = -3990.6434 E_bond = 0.6358 E_angle = 0.2885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.8299
	+E_coul = 27019.1440 E_long = -31750.5415 Press = -387.4516
	+Volume = 11199.8948
	SHAKE stats (type/ave/delta) on step 415000
	- 2 0.95696 7.8491e-06
	- 2 104.52 0.000592476
	----------------- Step 415000 ----- CPU = 6332.9806 (sec) ----------------
	-TotEng = -3259.5621 KinEng = 640.9262 Temp = 296.9854
	-PotEng = -3900.4883 E_bond = 1.4981 E_angle = 2.9739
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4854
	-E_coul = 27140.5188 E_long = -31773.9645 Press = -139.9210
	-Volume = 10977.8754
	+ 2 0.957036 5.54224e-06
	+ 2 104.52 0.000653227
	+---------------- Step 415000 ----- CPU = 3941.8006 (sec) ----------------
	+TotEng = -3239.4325 KinEng = 664.4673 Temp = 307.8936
	+PotEng = -3903.8998 E_bond = 0.7249 E_angle = 1.9993
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.5357
	+E_coul = 27099.6052 E_long = -31747.7649 Press = 471.8889
	+Volume = 10921.0991
	SHAKE stats (type/ave/delta) on step 420000
	- 2 0.957006 8.93189e-06
	- 2 104.52 0.00102219
	----------------- Step 420000 ----- CPU = 6405.3834 (sec) ----------------
	-TotEng = -3354.7080 KinEng = 629.2145 Temp = 291.5586
	-PotEng = -3983.9225 E_bond = 2.9988 E_angle = 1.3220
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.0248
	-E_coul = 27095.7894 E_long = -31776.0575 Press = -821.8874
	-Volume = 10827.2374
	+ 2 0.957047 8.2591e-06
	+ 2 104.52 0.000611352
	+---------------- Step 420000 ----- CPU = 3990.2871 (sec) ----------------
	+TotEng = -3306.7445 KinEng = 640.1817 Temp = 296.6405
	+PotEng = -3946.9262 E_bond = 0.2179 E_angle = 0.9053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 776.0904
	+E_coul = 27023.5488 E_long = -31747.6886 Press = 543.6484
	+Volume = 11052.8836
	SHAKE stats (type/ave/delta) on step 425000
	- 2 0.956964 1.07748e-05
	- 2 104.52 0.000771481
	----------------- Step 425000 ----- CPU = 6479.2565 (sec) ----------------
	-TotEng = -3305.1659 KinEng = 639.8734 Temp = 296.4976
	-PotEng = -3945.0394 E_bond = 0.8888 E_angle = 0.6315
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.2337
	-E_coul = 27050.6042 E_long = -31779.3974 Press = 475.6336
	-Volume = 11265.9311
	+ 2 0.956983 5.91051e-06
	+ 2 104.52 0.000438515
	+---------------- Step 425000 ----- CPU = 4038.5855 (sec) ----------------
	+TotEng = -3226.3218 KinEng = 655.7716 Temp = 303.8643
	+PotEng = -3882.0934 E_bond = 0.6854 E_angle = 2.1388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.4523
	+E_coul = 27194.1972 E_long = -31746.5673 Press = -875.1454
	+Volume = 11021.6694
	SHAKE stats (type/ave/delta) on step 430000
	- 2 0.957008 6.99081e-06
	- 2 104.52 0.00049968
	----------------- Step 430000 ----- CPU = 6561.3263 (sec) ----------------
	-TotEng = -3307.5318 KinEng = 670.5150 Temp = 310.6960
	-PotEng = -3978.0468 E_bond = 0.3888 E_angle = 1.4966
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2639
	-E_coul = 27046.9136 E_long = -31779.1097 Press = -309.4728
	-Volume = 11131.1802
	+ 2 0.957017 6.27754e-06
	+ 2 104.52 0.000846217
	+---------------- Step 430000 ----- CPU = 4087.4529 (sec) ----------------
	+TotEng = -3317.0833 KinEng = 662.5613 Temp = 307.0105
	+PotEng = -3979.6446 E_bond = 1.0053 E_angle = 3.4421
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2793
	+E_coul = 27011.2955 E_long = -31751.6668 Press = -31.5796
	+Volume = 11045.6413
	SHAKE stats (type/ave/delta) on step 435000
	- 2 0.957028 4.67068e-06
	- 2 104.52 0.000489348
	----------------- Step 435000 ----- CPU = 6643.1135 (sec) ----------------
	-TotEng = -3296.4406 KinEng = 650.8458 Temp = 301.5819
	-PotEng = -3947.2864 E_bond = 0.7807 E_angle = 0.8427
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.3138
	-E_coul = 27146.4731 E_long = -31777.6967 Press = -1304.9263
	-Volume = 10957.6204
	+ 2 0.956958 6.67084e-06
	+ 2 104.52 0.000420311
	+---------------- Step 435000 ----- CPU = 4139.2312 (sec) ----------------
	+TotEng = -3194.9213 KinEng = 669.1359 Temp = 310.0569
	+PotEng = -3864.0571 E_bond = 1.4634 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0665
	+E_coul = 27183.4780 E_long = -31750.0750 Press = 136.4888
	+Volume = 11064.3028
	SHAKE stats (type/ave/delta) on step 440000
	- 2 0.957039 5.45828e-06
	- 2 104.52 0.000409151
	----------------- Step 440000 ----- CPU = 6732.6422 (sec) ----------------
	-TotEng = -3269.5811 KinEng = 677.6870 Temp = 314.0193
	-PotEng = -3947.2681 E_bond = 1.2682 E_angle = 1.6130
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1019
	-E_coul = 27045.5418 E_long = -31775.7931 Press = 1214.3677
	-Volume = 10783.7296
	+ 2 0.956941 6.82295e-06
	+ 2 104.52 0.0006663
	+---------------- Step 440000 ----- CPU = 4187.7512 (sec) ----------------
	+TotEng = -3297.8755 KinEng = 648.7666 Temp = 300.6184
	+PotEng = -3946.6421 E_bond = 0.3222 E_angle = 2.5476
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.0648
	+E_coul = 27070.7696 E_long = -31750.3463 Press = 173.7186
	+Volume = 10899.0980
	SHAKE stats (type/ave/delta) on step 445000
	- 2 0.956916 9.64165e-06
	- 2 104.52 0.000734914
	----------------- Step 445000 ----- CPU = 6820.0918 (sec) ----------------
	-TotEng = -3359.3322 KinEng = 655.8237 Temp = 303.8885
	-PotEng = -4015.1559 E_bond = 1.0058 E_angle = 2.0350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.3614
	-E_coul = 26963.0463 E_long = -31776.6043 Press = 997.1587
	-Volume = 10803.1905
	+ 2 0.957072 1.34671e-05
	+ 2 104.52 0.00114004
	+---------------- Step 445000 ----- CPU = 4235.7718 (sec) ----------------
	+TotEng = -3319.3102 KinEng = 635.0564 Temp = 294.2656
	+PotEng = -3954.3666 E_bond = 3.7101 E_angle = 3.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9784
	+E_coul = 27042.6198 E_long = -31750.7910 Press = -185.7558
	+Volume = 10903.3423
	SHAKE stats (type/ave/delta) on step 450000
	- 2 0.95702 7.86705e-06
	- 2 104.52 0.000663044
	----------------- Step 450000 ----- CPU = 6903.5840 (sec) ----------------
	-TotEng = -3316.1270 KinEng = 657.5821 Temp = 304.7033
	-PotEng = -3973.7091 E_bond = 0.5523 E_angle = 1.7144
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.4971
	-E_coul = 27059.3470 E_long = -31776.8198 Press = -167.6652
	-Volume = 11033.8865
	+ 2 0.957022 5.283e-06
	+ 2 104.52 0.000468379
	+---------------- Step 450000 ----- CPU = 4283.8143 (sec) ----------------
	+TotEng = -3236.9376 KinEng = 684.7570 Temp = 317.2953
	+PotEng = -3921.6946 E_bond = 1.7776 E_angle = 1.5874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0312
	+E_coul = 27122.3718 E_long = -31747.4626 Press = -371.6691
	+Volume = 10911.9193
	SHAKE stats (type/ave/delta) on step 455000
	- 2 0.957024 4.36343e-06
	- 2 104.52 0.0003773
	----------------- Step 455000 ----- CPU = 6981.8724 (sec) ----------------
	-TotEng = -3201.5447 KinEng = 634.9179 Temp = 294.2014
	-PotEng = -3836.4626 E_bond = 1.4663 E_angle = 1.2946
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.3145
	-E_coul = 27251.6120 E_long = -31780.1500 Press = 12.2464
	-Volume = 11034.4722
	+ 2 0.957055 5.28283e-06
	+ 2 104.52 0.0004663
	+---------------- Step 455000 ----- CPU = 4331.9531 (sec) ----------------
	+TotEng = -3247.3522 KinEng = 658.5552 Temp = 305.1542
	+PotEng = -3905.9073 E_bond = 0.9251 E_angle = 1.1303
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.3776
	+E_coul = 27048.6841 E_long = -31748.0245 Press = 1266.7667
	+Volume = 10981.7733
	SHAKE stats (type/ave/delta) on step 460000
	- 2 0.956977 5.68004e-06
	- 2 104.52 0.000448323
	----------------- Step 460000 ----- CPU = 7055.5109 (sec) ----------------
	-TotEng = -3258.4977 KinEng = 645.4592 Temp = 299.0859
	-PotEng = -3903.9569 E_bond = 1.1014 E_angle = 1.9819
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.2808
	-E_coul = 27111.6198 E_long = -31774.9408 Press = 628.6199
	-Volume = 11031.6703
	+ 2 0.957063 4.46837e-06
	+ 2 104.52 0.000399148
	+---------------- Step 460000 ----- CPU = 4379.0172 (sec) ----------------
	+TotEng = -3286.0664 KinEng = 653.2839 Temp = 302.7116
	+PotEng = -3939.3502 E_bond = 0.7958 E_angle = 1.3654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0866
	+E_coul = 27111.5358 E_long = -31749.1338 Press = -857.3865
	+Volume = 11100.5829
	SHAKE stats (type/ave/delta) on step 465000
	- 2 0.957033 5.24212e-06
	- 2 104.52 0.000415234
	----------------- Step 465000 ----- CPU = 7134.1884 (sec) ----------------
	-TotEng = -3318.0865 KinEng = 640.5843 Temp = 296.8270
	-PotEng = -3958.6709 E_bond = 0.8966 E_angle = 1.4945
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.1973
	-E_coul = 27083.4593 E_long = -31777.7185 Press = -549.9720
	-Volume = 11069.8739
	+ 2 0.956986 4.37291e-06
	+ 2 104.52 0.000473375
	+---------------- Step 465000 ----- CPU = 4427.6541 (sec) ----------------
	+TotEng = -3281.0027 KinEng = 629.1479 Temp = 291.5277
	+PotEng = -3910.1506 E_bond = 0.9247 E_angle = 2.5504
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6284
	+E_coul = 27090.6612 E_long = -31748.9152 Press = 527.8831
	+Volume = 10864.5328
	SHAKE stats (type/ave/delta) on step 470000
	- 2 0.957 8.09648e-06
	- 2 104.52 0.00067897
	----------------- Step 470000 ----- CPU = 7201.2721 (sec) ----------------
	-TotEng = -3324.3865 KinEng = 626.1704 Temp = 290.1481
	-PotEng = -3950.5569 E_bond = 1.1808 E_angle = 0.5845
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.2258
	-E_coul = 27068.7357 E_long = -31778.2838 Press = 135.6608
	-Volume = 11156.1978
	+ 2 0.957016 4.82846e-06
	+ 2 104.52 0.000379469
	+---------------- Step 470000 ----- CPU = 4475.5428 (sec) ----------------
	+TotEng = -3256.5514 KinEng = 665.3249 Temp = 308.2911
	+PotEng = -3921.8764 E_bond = 0.6730 E_angle = 1.0311
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9754
	+E_coul = 27039.6767 E_long = -31750.2326 Press = 1968.1166
	+Volume = 10664.8089
	SHAKE stats (type/ave/delta) on step 475000
	- 2 0.956995 8.39775e-06
	- 2 104.52 0.000802938
	----------------- Step 475000 ----- CPU = 7284.9493 (sec) ----------------
	-TotEng = -3325.8743 KinEng = 635.9762 Temp = 294.6918
	-PotEng = -3961.8506 E_bond = 2.4429 E_angle = 0.9318
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.9490
	-E_coul = 27039.2470 E_long = -31775.4213 Press = 963.1135
	-Volume = 10811.2579
	+ 2 0.956954 6.39101e-06
	+ 2 104.52 0.00048447
	+---------------- Step 475000 ----- CPU = 4523.2091 (sec) ----------------
	+TotEng = -3315.3128 KinEng = 656.7892 Temp = 304.3359
	+PotEng = -3972.1020 E_bond = 0.6097 E_angle = 2.6674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7382
	+E_coul = 27017.5828 E_long = -31749.7001 Press = 57.8485
	+Volume = 11059.1161
	SHAKE stats (type/ave/delta) on step 480000
	- 2 0.957044 4.89953e-06
	- 2 104.52 0.000427912
	----------------- Step 480000 ----- CPU = 7361.8357 (sec) ----------------
	-TotEng = -3252.7162 KinEng = 608.6825 Temp = 282.0447
	-PotEng = -3861.3987 E_bond = 0.4347 E_angle = 1.4594
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 640.1548
	-E_coul = 27275.3495 E_long = -31778.7971 Press = -1293.1779
	-Volume = 11055.9406
	+ 2 0.957012 6.67e-06
	+ 2 104.52 0.000743037
	+---------------- Step 480000 ----- CPU = 4571.3509 (sec) ----------------
	+TotEng = -3312.2122 KinEng = 627.5186 Temp = 290.7728
	+PotEng = -3939.7308 E_bond = 0.7224 E_angle = 1.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.1565
	+E_coul = 27072.9062 E_long = -31748.9115 Press = 208.7939
	+Volume = 10814.2904
	SHAKE stats (type/ave/delta) on step 485000
	- 2 0.957016 4.99949e-06
	- 2 104.52 0.000380877
	----------------- Step 485000 ----- CPU = 7430.4222 (sec) ----------------
	-TotEng = -3278.9629 KinEng = 626.1134 Temp = 290.1217
	-PotEng = -3905.0764 E_bond = 1.2847 E_angle = 2.3435
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7267
	-E_coul = 27117.5626 E_long = -31777.9938 Press = 1060.0843
	-Volume = 10813.7287
	+ 2 0.956974 5.04947e-06
	+ 2 104.52 0.00042508
	+---------------- Step 485000 ----- CPU = 4619.3338 (sec) ----------------
	+TotEng = -3291.1653 KinEng = 634.7769 Temp = 294.1360
	+PotEng = -3925.9422 E_bond = 1.2151 E_angle = 0.7048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7067
	+E_coul = 27067.2415 E_long = -31749.8104 Press = 340.8501
	+Volume = 11213.1833
	SHAKE stats (type/ave/delta) on step 490000
	- 2 0.956947 8.94659e-06
	- 2 104.52 0.00093625
	----------------- Step 490000 ----- CPU = 7502.4858 (sec) ----------------
	-TotEng = -3304.2179 KinEng = 680.2266 Temp = 315.1960
	-PotEng = -3984.4445 E_bond = 1.3872 E_angle = 1.3080
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.8073
	-E_coul = 27037.9740 E_long = -31776.9210 Press = -255.9185
	-Volume = 11146.5453
	+ 2 0.956956 5.44394e-06
	+ 2 104.52 0.000414523
	+---------------- Step 490000 ----- CPU = 4667.8337 (sec) ----------------
	+TotEng = -3261.5866 KinEng = 661.1601 Temp = 306.3612
	+PotEng = -3922.7467 E_bond = 1.7023 E_angle = 1.1184
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.7942
	+E_coul = 27116.7521 E_long = -31752.1136 Press = -592.6873
	+Volume = 11195.5288
	SHAKE stats (type/ave/delta) on step 495000
	- 2 0.957093 1.26486e-05
	- 2 104.52 0.000933146
	----------------- Step 495000 ----- CPU = 7589.4255 (sec) ----------------
	-TotEng = -3235.7721 KinEng = 671.0517 Temp = 310.9447
	-PotEng = -3906.8239 E_bond = 0.5294 E_angle = 2.8256
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.2655
	-E_coul = 27180.9387 E_long = -31776.3830 Press = -1103.3463
	-Volume = 11322.6055
	+ 2 0.957025 4.55794e-06
	+ 2 104.52 0.000416897
	+---------------- Step 495000 ----- CPU = 4716.6006 (sec) ----------------
	+TotEng = -3338.7241 KinEng = 623.0745 Temp = 288.7135
	+PotEng = -3961.7986 E_bond = 1.1768 E_angle = 0.7073
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7901
	+E_coul = 27045.3321 E_long = -31748.8049 Press = -529.7957
	+Volume = 11250.8097
	SHAKE stats (type/ave/delta) on step 500000
	- 2 0.957062 1.24177e-05
	- 2 104.52 0.00107244
	----------------- Step 500000 ----- CPU = 7677.2203 (sec) ----------------
	-TotEng = -3268.9364 KinEng = 657.2054 Temp = 304.5287
	-PotEng = -3926.1418 E_bond = 0.7889 E_angle = 0.4327
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.8943
	-E_coul = 27138.3269 E_long = -31778.5847 Press = -39.6130
	-Volume = 10716.8594
	+ 2 0.956994 6.5933e-06
	+ 2 104.52 0.000545463
	+---------------- Step 500000 ----- CPU = 4764.1981 (sec) ----------------
	+TotEng = -3328.1159 KinEng = 646.7981 Temp = 299.7063
	+PotEng = -3974.9139 E_bond = 0.4740 E_angle = 1.4458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.9178
	+E_coul = 27031.1751 E_long = -31749.9267 Press = 171.7181
	+Volume = 10863.6002
	SHAKE stats (type/ave/delta) on step 505000
	- 2 0.956977 1.09362e-05
	- 2 104.52 0.000957579
	----------------- Step 505000 ----- CPU = 7761.4709 (sec) ----------------
	-TotEng = -3264.4722 KinEng = 659.2367 Temp = 305.4699
	-PotEng = -3923.7089 E_bond = 1.9196 E_angle = 1.7811
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.6545
	-E_coul = 27147.6129 E_long = -31778.6771 Press = -422.1476
	-Volume = 11002.9383
	+ 2 0.956948 5.08354e-06
	+ 2 104.52 0.000541127
	+---------------- Step 505000 ----- CPU = 4810.0397 (sec) ----------------
	+TotEng = -3242.4815 KinEng = 653.0142 Temp = 302.5867
	+PotEng = -3895.4957 E_bond = 0.3064 E_angle = 1.0084
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.3506
	+E_coul = 27131.2086 E_long = -31749.3697 Press = -24.4129
	+Volume = 10967.4622
	SHAKE stats (type/ave/delta) on step 510000
	- 2 0.956963 6.62101e-06
	- 2 104.52 0.000532137
	----------------- Step 510000 ----- CPU = 7830.8114 (sec) ----------------
	-TotEng = -3259.5633 KinEng = 641.7578 Temp = 297.3708
	-PotEng = -3901.3211 E_bond = 0.9901 E_angle = 1.2055
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3213
	-E_coul = 27144.1664 E_long = -31777.0045 Press = 231.8806
	-Volume = 11054.7202
	+ 2 0.957029 4.07198e-06
	+ 2 104.52 0.000382323
	+---------------- Step 510000 ----- CPU = 4856.3721 (sec) ----------------
	+TotEng = -3261.6895 KinEng = 656.5204 Temp = 304.2113
	+PotEng = -3918.2099 E_bond = 1.0238 E_angle = 1.2664
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.1698
	+E_coul = 27138.1173 E_long = -31745.7871 Press = -764.9516
	+Volume = 11014.0383
	SHAKE stats (type/ave/delta) on step 515000
	- 2 0.957011 8.73392e-06
	- 2 104.52 0.000960412
	----------------- Step 515000 ----- CPU = 7910.8232 (sec) ----------------
	-TotEng = -3307.4944 KinEng = 608.9289 Temp = 282.1589
	-PotEng = -3916.4233 E_bond = 0.9491 E_angle = 2.7393
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2757
	-E_coul = 27134.9119 E_long = -31780.2993 Press = 178.1034
	-Volume = 10840.7552
	+ 2 0.957007 4.48952e-06
	+ 2 104.52 0.00042282
	+---------------- Step 515000 ----- CPU = 4903.3458 (sec) ----------------
	+TotEng = -3255.5583 KinEng = 652.5972 Temp = 302.3934
	+PotEng = -3908.1554 E_bond = 1.6599 E_angle = 2.1497
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.0280
	+E_coul = 27135.3323 E_long = -31747.3252 Press = -21.7797
	+Volume = 10918.5667
	SHAKE stats (type/ave/delta) on step 520000
	- 2 0.956997 7.09885e-06
	- 2 104.52 0.000592095
	----------------- Step 520000 ----- CPU = 7986.5945 (sec) ----------------
	-TotEng = -3279.2242 KinEng = 631.6706 Temp = 292.6967
	-PotEng = -3910.8948 E_bond = 0.6406 E_angle = 1.4059
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9659
	-E_coul = 27115.3864 E_long = -31777.2936 Press = 612.5165
	-Volume = 10988.2696
	+ 2 0.956996 1.54853e-05
	+ 2 104.52 0.00125989
	+---------------- Step 520000 ----- CPU = 4950.2852 (sec) ----------------
	+TotEng = -3271.2066 KinEng = 640.3966 Temp = 296.7400
	+PotEng = -3911.6032 E_bond = 0.3958 E_angle = 0.8193
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8707
	+E_coul = 27081.4766 E_long = -31751.1656 Press = 440.9966
	+Volume = 11163.8456
	SHAKE stats (type/ave/delta) on step 525000
	- 2 0.956976 7.41644e-06
	- 2 104.52 0.000703384
	----------------- Step 525000 ----- CPU = 8057.2448 (sec) ----------------
	-TotEng = -3357.4958 KinEng = 626.1393 Temp = 290.1337
	-PotEng = -3983.6351 E_bond = 1.1350 E_angle = 3.0764
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.2467
	-E_coul = 27004.8124 E_long = -31780.9056 Press = 105.0156
	-Volume = 11235.9533
	+ 2 0.956963 5.4177e-06
	+ 2 104.52 0.000526088
	+---------------- Step 525000 ----- CPU = 4996.2085 (sec) ----------------
	+TotEng = -3294.8084 KinEng = 668.3285 Temp = 309.6828
	+PotEng = -3963.1370 E_bond = 1.1447 E_angle = 0.7466
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7038
	+E_coul = 27049.4765 E_long = -31749.2085 Press = -59.4849
	+Volume = 11150.4172
	SHAKE stats (type/ave/delta) on step 530000
	- 2 0.95694 7.93101e-06
	- 2 104.52 0.000517203
	----------------- Step 530000 ----- CPU = 8135.9822 (sec) ----------------
	-TotEng = -3273.8690 KinEng = 666.9711 Temp = 309.0538
	-PotEng = -3940.8401 E_bond = 0.5769 E_angle = 1.4097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4453
	-E_coul = 27060.8250 E_long = -31776.0969 Press = 247.5029
	-Volume = 11121.0438
	+ 2 0.956962 4.82127e-06
	+ 2 104.52 0.000435985
	+---------------- Step 530000 ----- CPU = 5045.2616 (sec) ----------------
	+TotEng = -3295.3287 KinEng = 661.5254 Temp = 306.5305
	+PotEng = -3956.8541 E_bond = 0.9848 E_angle = 1.2440
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9764
	+E_coul = 27040.3802 E_long = -31750.4395 Press = 296.2236
	+Volume = 10961.8362
	SHAKE stats (type/ave/delta) on step 535000
	- 2 0.956976 5.27344e-06
	- 2 104.52 0.000451527
	----------------- Step 535000 ----- CPU = 8227.3459 (sec) ----------------
	-TotEng = -3276.9474 KinEng = 629.2793 Temp = 291.5886
	-PotEng = -3906.2268 E_bond = 1.0155 E_angle = 1.0152
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.0716
	-E_coul = 27116.6610 E_long = -31778.9901 Press = 346.0356
	-Volume = 11163.8872
	+ 2 0.957033 4.45467e-06
	+ 2 104.52 0.000375637
	+---------------- Step 535000 ----- CPU = 5093.6894 (sec) ----------------
	+TotEng = -3332.5466 KinEng = 642.1948 Temp = 297.5733
	+PotEng = -3974.7414 E_bond = 1.3968 E_angle = 0.5531
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4308
	+E_coul = 27013.5898 E_long = -31749.7119 Press = 323.7833
	+Volume = 10985.1852
	SHAKE stats (type/ave/delta) on step 540000
	- 2 0.956979 9.0361e-06
	- 2 104.52 0.000631159
	----------------- Step 540000 ----- CPU = 8298.8011 (sec) ----------------
	-TotEng = -3381.6107 KinEng = 605.7621 Temp = 280.6915
	-PotEng = -3987.3728 E_bond = 0.4182 E_angle = 0.9332
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.2299
	-E_coul = 27010.4665 E_long = -31777.4205 Press = -50.1739
	-Volume = 11216.2659
	+ 2 0.956941 7.87711e-06
	+ 2 104.52 0.00039362
	+---------------- Step 540000 ----- CPU = 5141.3828 (sec) ----------------
	+TotEng = -3307.3608 KinEng = 632.3022 Temp = 292.9893
	+PotEng = -3939.6630 E_bond = 1.5984 E_angle = 1.5483
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.5978
	+E_coul = 27042.1351 E_long = -31750.5426 Press = 598.2250
	+Volume = 10872.0880
	SHAKE stats (type/ave/delta) on step 545000
	- 2 0.957062 5.9149e-06
	- 2 104.52 0.000615961
	----------------- Step 545000 ----- CPU = 8360.8852 (sec) ----------------
	-TotEng = -3302.3329 KinEng = 609.1460 Temp = 282.2595
	-PotEng = -3911.4789 E_bond = 0.4869 E_angle = 1.5813
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1583
	-E_coul = 27128.5974 E_long = -31777.3028 Press = 164.3685
	-Volume = 10974.6853
	+ 2 0.957042 9.05998e-06
	+ 2 104.52 0.000628185
	+---------------- Step 545000 ----- CPU = 5189.7905 (sec) ----------------
	+TotEng = -3252.3869 KinEng = 626.8912 Temp = 290.4820
	+PotEng = -3879.2780 E_bond = 1.3996 E_angle = 3.1458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.0878
	+E_coul = 27168.0830 E_long = -31748.9941 Press = -391.6282
	+Volume = 11014.1164
	SHAKE stats (type/ave/delta) on step 550000
	- 2 0.956961 5.85165e-06
	- 2 104.52 0.000364974
	----------------- Step 550000 ----- CPU = 8435.5528 (sec) ----------------
	-TotEng = -3352.0631 KinEng = 663.5348 Temp = 307.4616
	-PotEng = -4015.5979 E_bond = 0.1891 E_angle = 2.9474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 811.6251
	-E_coul = 26946.1205 E_long = -31776.4800 Press = 539.7075
	-Volume = 11168.4498
	+ 2 0.95696 5.87467e-06
	+ 2 104.52 0.0006609
	+---------------- Step 550000 ----- CPU = 5237.4808 (sec) ----------------
	+TotEng = -3320.7075 KinEng = 671.5448 Temp = 311.1732
	+PotEng = -3992.2523 E_bond = 0.9895 E_angle = 0.5892
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8821
	+E_coul = 26961.3884 E_long = -31749.1014 Press = 567.0981
	+Volume = 10976.1713
	SHAKE stats (type/ave/delta) on step 555000
	- 2 0.957052 4.57102e-06
	- 2 104.52 0.000440028
	----------------- Step 555000 ----- CPU = 8522.6810 (sec) ----------------
	-TotEng = -3217.3544 KinEng = 660.0149 Temp = 305.8306
	-PotEng = -3877.3693 E_bond = 0.3121 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.1819
	-E_coul = 27213.1930 E_long = -31777.0260 Press = -545.9575
	-Volume = 11037.3899
	+ 2 0.957026 1.26159e-05
	+ 2 104.52 0.00061707
	+---------------- Step 555000 ----- CPU = 5284.3886 (sec) ----------------
	+TotEng = -3336.5208 KinEng = 628.2445 Temp = 291.1091
	+PotEng = -3964.7654 E_bond = 2.4558 E_angle = 1.2427
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.9149
	+E_coul = 27056.9701 E_long = -31750.3489 Press = -795.7777
	+Volume = 11239.0943
	SHAKE stats (type/ave/delta) on step 560000
	- 2 0.957007 1.0451e-05
	- 2 104.52 0.00102076
	----------------- Step 560000 ----- CPU = 8611.6201 (sec) ----------------
	-TotEng = -3273.9656 KinEng = 654.1319 Temp = 303.1045
	-PotEng = -3928.0975 E_bond = 0.2761 E_angle = 2.2943
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.5201
	-E_coul = 27119.7867 E_long = -31778.9747 Press = 103.0980
	-Volume = 10971.0235
	+ 2 0.957009 5.73377e-06
	+ 2 104.52 0.000360196
	+---------------- Step 560000 ----- CPU = 5331.3257 (sec) ----------------
	+TotEng = -3326.4820 KinEng = 628.0889 Temp = 291.0370
	+PotEng = -3954.5709 E_bond = 2.9181 E_angle = 3.6827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.7766
	+E_coul = 27022.9963 E_long = -31751.9446 Press = 435.3348
	+Volume = 11018.2627
	SHAKE stats (type/ave/delta) on step 565000
	- 2 0.956991 9.23396e-06
	- 2 104.52 0.000635244
	----------------- Step 565000 ----- CPU = 8697.1201 (sec) ----------------
	-TotEng = -3299.7719 KinEng = 664.8221 Temp = 308.0581
	-PotEng = -3964.5940 E_bond = 0.1481 E_angle = 1.6333
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.6555
	-E_coul = 27078.8166 E_long = -31776.8475 Press = -398.5163
	-Volume = 11110.6762
	+ 2 0.956986 5.048e-06
	+ 2 104.52 0.000400799
	+---------------- Step 565000 ----- CPU = 5379.4741 (sec) ----------------
	+TotEng = -3284.5110 KinEng = 652.2358 Temp = 302.2260
	+PotEng = -3936.7468 E_bond = 4.6403 E_angle = 1.1169
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6594
	+E_coul = 27056.9834 E_long = -31748.1468 Press = -196.2097
	+Volume = 11043.2273
	SHAKE stats (type/ave/delta) on step 570000
	- 2 0.956987 1.63828e-05
	- 2 104.52 0.00106953
	----------------- Step 570000 ----- CPU = 8767.0061 (sec) ----------------
	-TotEng = -3277.2472 KinEng = 649.8261 Temp = 301.1094
	-PotEng = -3927.0733 E_bond = 0.4562 E_angle = 1.4327
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.5884
	-E_coul = 27097.9039 E_long = -31779.4545 Press = 294.8722
	-Volume = 11019.8080
	+ 2 0.957062 1.93364e-05
	+ 2 104.52 0.00121697
	+---------------- Step 570000 ----- CPU = 5428.2098 (sec) ----------------
	+TotEng = -3281.1660 KinEng = 637.6639 Temp = 295.4738
	+PotEng = -3918.8299 E_bond = 3.7143 E_angle = 1.9663
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.1546
	+E_coul = 27138.2472 E_long = -31750.9122 Press = -921.3344
	+Volume = 10933.4810
	SHAKE stats (type/ave/delta) on step 575000
	- 2 0.95703 5.77389e-06
	- 2 104.52 0.000622174
	----------------- Step 575000 ----- CPU = 8858.6989 (sec) ----------------
	-TotEng = -3327.4832 KinEng = 642.6152 Temp = 297.7681
	-PotEng = -3970.0984 E_bond = 0.4094 E_angle = 0.5276
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.2347
	-E_coul = 27050.5361 E_long = -31776.8062 Press = -227.4015
	-Volume = 11230.5644
	+ 2 0.957046 6.60509e-06
	+ 2 104.52 0.000516852
	+---------------- Step 575000 ----- CPU = 5477.7794 (sec) ----------------
	+TotEng = -3352.9223 KinEng = 639.1579 Temp = 296.1661
	+PotEng = -3992.0802 E_bond = 0.6222 E_angle = 2.8987
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.6204
	+E_coul = 26990.4647 E_long = -31748.6862 Press = 343.7781
	+Volume = 10884.5343
	SHAKE stats (type/ave/delta) on step 580000
	- 2 0.957047 1.4947e-05
	- 2 104.52 0.00103451
	----------------- Step 580000 ----- CPU = 8946.7273 (sec) ----------------
	-TotEng = -3292.9823 KinEng = 641.4654 Temp = 297.2353
	-PotEng = -3934.4477 E_bond = 0.1918 E_angle = 0.7264
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.1037
	-E_coul = 27142.5430 E_long = -31777.0126 Press = -734.8808
	-Volume = 10898.0431
	+ 2 0.956986 6.48001e-06
	+ 2 104.52 0.000578203
	+---------------- Step 580000 ----- CPU = 5525.1715 (sec) ----------------
	+TotEng = -3339.5399 KinEng = 642.7861 Temp = 297.8472
	+PotEng = -3982.3260 E_bond = 0.4054 E_angle = 0.6648
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.0365
	+E_coul = 27031.6479 E_long = -31753.0806 Press = -417.9428
	+Volume = 11140.2745
	SHAKE stats (type/ave/delta) on step 585000
	- 2 0.957006 9.00994e-06
	- 2 104.52 0.000786951
	----------------- Step 585000 ----- CPU = 9005.4508 (sec) ----------------
	-TotEng = -3299.2852 KinEng = 622.5877 Temp = 288.4879
	-PotEng = -3921.8728 E_bond = 0.5280 E_angle = 0.4678
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.1963
	-E_coul = 27097.4508 E_long = -31774.5157 Press = 519.3428
	-Volume = 10935.8044
	+ 2 0.956974 5.93458e-06
	+ 2 104.52 0.000391176
	+---------------- Step 585000 ----- CPU = 5572.4270 (sec) ----------------
	+TotEng = -3300.5481 KinEng = 680.0209 Temp = 315.1007
	+PotEng = -3980.5690 E_bond = 2.3842 E_angle = 1.6977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 828.6799
	+E_coul = 26935.8431 E_long = -31749.1739 Press = 1907.4774
	+Volume = 10853.4544
	SHAKE stats (type/ave/delta) on step 590000
	- 2 0.957001 5.53344e-06
	- 2 104.52 0.000397291
	----------------- Step 590000 ----- CPU = 9065.3140 (sec) ----------------
	-TotEng = -3298.0140 KinEng = 667.1446 Temp = 309.1342
	-PotEng = -3965.1586 E_bond = 0.4524 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.5953
	-E_coul = 27084.0292 E_long = -31777.2053 Press = -46.4441
	-Volume = 10769.1163
	+ 2 0.957028 1.1851e-05
	+ 2 104.52 0.00083052
	+---------------- Step 590000 ----- CPU = 5619.7702 (sec) ----------------
	+TotEng = -3247.0646 KinEng = 679.6556 Temp = 314.9315
	+PotEng = -3926.7202 E_bond = 2.7698 E_angle = 2.4905
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4707
	+E_coul = 27072.9686 E_long = -31748.4199 Press = 410.2955
	+Volume = 10877.6054
	SHAKE stats (type/ave/delta) on step 595000
	- 2 0.956999 1.10933e-05
	- 2 104.52 0.00105964
	----------------- Step 595000 ----- CPU = 9129.1881 (sec) ----------------
	-TotEng = -3243.3524 KinEng = 650.9186 Temp = 301.6156
	-PotEng = -3894.2710 E_bond = 0.5048 E_angle = 1.2958
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5906
	-E_coul = 27165.0450 E_long = -31777.7072 Press = -121.5346
	-Volume = 11107.7529
	+ 2 0.956977 7.45097e-06
	+ 2 104.52 0.00061345
	+---------------- Step 595000 ----- CPU = 5668.0319 (sec) ----------------
	+TotEng = -3262.8722 KinEng = 638.5219 Temp = 295.8714
	+PotEng = -3901.3941 E_bond = 3.4213 E_angle = 0.4181
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.5210
	+E_coul = 27164.6424 E_long = -31745.3970 Press = -1228.3054
	+Volume = 11176.9500
	SHAKE stats (type/ave/delta) on step 600000
	- 2 0.95698 8.58552e-06
	- 2 104.52 0.000748038
	----------------- Step 600000 ----- CPU = 9213.5129 (sec) ----------------
	-TotEng = -3283.4465 KinEng = 668.3909 Temp = 309.7117
	-PotEng = -3951.8374 E_bond = 0.1603 E_angle = 1.3910
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.2065
	-E_coul = 27098.4273 E_long = -31777.0226 Press = -422.1745
	-Volume = 10990.1297
	+ 2 0.956995 8.06339e-06
	+ 2 104.52 0.000782067
	+---------------- Step 600000 ----- CPU = 5715.5511 (sec) ----------------
	+TotEng = -3345.9019 KinEng = 653.5553 Temp = 302.8374
	+PotEng = -3999.4573 E_bond = 2.2786 E_angle = 0.4265
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.1443
	+E_coul = 27007.7626 E_long = -31750.0692 Press = -390.3940
	+Volume = 10889.4741
	SHAKE stats (type/ave/delta) on step 605000
	- 2 0.956963 6.42312e-06
	- 2 104.52 0.000413565
	----------------- Step 605000 ----- CPU = 9275.3869 (sec) ----------------
	-TotEng = -3249.5250 KinEng = 664.8027 Temp = 308.0491
	-PotEng = -3914.3277 E_bond = 0.7104 E_angle = 1.2114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2872
	-E_coul = 27126.0017 E_long = -31777.5384 Press = 481.3550
	-Volume = 10991.3607
	+ 2 0.956998 5.54111e-06
	+ 2 104.52 0.000437896
	+---------------- Step 605000 ----- CPU = 5763.0687 (sec) ----------------
	+TotEng = -3317.0028 KinEng = 641.0167 Temp = 297.0274
	+PotEng = -3958.0195 E_bond = 2.5722 E_angle = 1.0699
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.4619
	+E_coul = 27080.5445 E_long = -31748.6679 Press = -876.0252
	+Volume = 10914.5810
	SHAKE stats (type/ave/delta) on step 610000
	- 2 0.957032 9.7537e-06
	- 2 104.52 0.000902031
	----------------- Step 610000 ----- CPU = 9333.7321 (sec) ----------------
	-TotEng = -3353.1608 KinEng = 653.3310 Temp = 302.7335
	-PotEng = -4006.4918 E_bond = 0.7112 E_angle = 0.5059
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.1311
	-E_coul = 27063.7876 E_long = -31779.6275 Press = -828.1178
	-Volume = 10829.0849
	+ 2 0.957003 5.34219e-06
	+ 2 104.52 0.000485888
	+---------------- Step 610000 ----- CPU = 5810.0826 (sec) ----------------
	+TotEng = -3278.3641 KinEng = 630.3448 Temp = 292.0824
	+PotEng = -3908.7089 E_bond = 1.5767 E_angle = 2.5743
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.7695
	+E_coul = 27141.6382 E_long = -31751.2677 Press = -859.5942
	+Volume = 11117.7739
	SHAKE stats (type/ave/delta) on step 615000
	- 2 0.95703 9.3586e-06
	- 2 104.52 0.000751259
	----------------- Step 615000 ----- CPU = 9400.7020 (sec) ----------------
	-TotEng = -3360.5294 KinEng = 650.9772 Temp = 301.6428
	-PotEng = -4011.5065 E_bond = 0.7776 E_angle = 2.1529
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.8884
	-E_coul = 26975.2658 E_long = -31776.5912 Press = -6.4719
	-Volume = 11204.1921
	+ 2 0.957041 5.66356e-06
	+ 2 104.52 0.000408259
	+---------------- Step 615000 ----- CPU = 5857.6023 (sec) ----------------
	+TotEng = -3304.6527 KinEng = 644.8867 Temp = 298.8206
	+PotEng = -3949.5394 E_bond = 1.5755 E_angle = 1.1720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5784
	+E_coul = 27038.8867 E_long = -31747.7520 Press = 253.2629
	+Volume = 10986.4968
	SHAKE stats (type/ave/delta) on step 620000
	- 2 0.957009 7.3442e-06
	- 2 104.52 0.000701127
	----------------- Step 620000 ----- CPU = 9485.0374 (sec) ----------------
	-TotEng = -3261.2674 KinEng = 628.8139 Temp = 291.3730
	-PotEng = -3890.0812 E_bond = 0.1417 E_angle = 2.1483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1099
	-E_coul = 27162.6278 E_long = -31779.1090 Press = 221.5975
	-Volume = 10871.2164
	+ 2 0.957 4.68698e-06
	+ 2 104.52 0.000384304
	+---------------- Step 620000 ----- CPU = 5905.4257 (sec) ----------------
	+TotEng = -3352.8673 KinEng = 610.3242 Temp = 282.8054
	+PotEng = -3963.1916 E_bond = 0.1649 E_angle = 0.9503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.7861
	+E_coul = 27084.2565 E_long = -31747.3493 Press = -1113.4733
	+Volume = 10923.5014
	SHAKE stats (type/ave/delta) on step 625000
	- 2 0.956978 4.48045e-06
	- 2 104.52 0.000404675
	----------------- Step 625000 ----- CPU = 9543.0157 (sec) ----------------
	-TotEng = -3302.0946 KinEng = 641.4837 Temp = 297.2438
	-PotEng = -3943.5783 E_bond = 0.5827 E_angle = 0.8618
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.0410
	-E_coul = 27095.5014 E_long = -31777.5652 Press = -259.4467
	-Volume = 11087.8268
	+ 2 0.957027 5.01287e-06
	+ 2 104.52 0.000399619
	+---------------- Step 625000 ----- CPU = 5953.1809 (sec) ----------------
	+TotEng = -3330.1541 KinEng = 635.3851 Temp = 294.4179
	+PotEng = -3965.5392 E_bond = 2.2701 E_angle = 0.6065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3822
	+E_coul = 27005.3224 E_long = -31752.1204 Press = 780.3724
	+Volume = 10873.7159
	SHAKE stats (type/ave/delta) on step 630000
	- 2 0.957044 4.9803e-06
	- 2 104.52 0.000412073
	----------------- Step 630000 ----- CPU = 9614.6408 (sec) ----------------
	-TotEng = -3346.7921 KinEng = 649.1447 Temp = 300.7936
	-PotEng = -3995.9368 E_bond = 0.9703 E_angle = 1.2352
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.9755
	-E_coul = 27020.2099 E_long = -31777.3277 Press = -478.0841
	-Volume = 11068.5857
	+ 2 0.956983 6.97021e-06
	+ 2 104.52 0.000710267
	+---------------- Step 630000 ----- CPU = 5998.1574 (sec) ----------------
	+TotEng = -3347.2637 KinEng = 639.5958 Temp = 296.3690
	+PotEng = -3986.8595 E_bond = 1.2688 E_angle = 0.6630
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.3995
	+E_coul = 26996.5028 E_long = -31751.6936 Press = 162.0597
	+Volume = 10968.4871
	SHAKE stats (type/ave/delta) on step 635000
	- 2 0.956972 7.08966e-06
	- 2 104.52 0.000543618
	----------------- Step 635000 ----- CPU = 9698.9338 (sec) ----------------
	-TotEng = -3292.0083 KinEng = 646.5653 Temp = 299.5984
	-PotEng = -3938.5737 E_bond = 0.8068 E_angle = 1.0061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0863
	-E_coul = 27060.8090 E_long = -31779.2820 Press = 1141.3307
	-Volume = 10859.1370
	+ 2 0.95698 1.33872e-05
	+ 2 104.52 0.0013537
	+---------------- Step 635000 ----- CPU = 6043.6105 (sec) ----------------
	+TotEng = -3222.0927 KinEng = 663.9270 Temp = 307.6433
	+PotEng = -3886.0197 E_bond = 1.2777 E_angle = 1.1356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4761
	+E_coul = 27168.2331 E_long = -31748.1423 Press = -580.6405
	+Volume = 11126.2701
	SHAKE stats (type/ave/delta) on step 640000
	- 2 0.957021 1.09116e-05
	- 2 104.52 0.000952678
	----------------- Step 640000 ----- CPU = 9777.9068 (sec) ----------------
	-TotEng = -3387.5542 KinEng = 608.8724 Temp = 282.1327
	-PotEng = -3996.4266 E_bond = 0.9328 E_angle = 1.1543
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1138
	-E_coul = 27031.0823 E_long = -31781.7099 Press = -575.6113
	-Volume = 11186.4550
	+ 2 0.956987 5.84775e-06
	+ 2 104.52 0.000530336
	+---------------- Step 640000 ----- CPU = 6090.8123 (sec) ----------------
	+TotEng = -3236.1341 KinEng = 648.0381 Temp = 300.2809
	+PotEng = -3884.1722 E_bond = 1.7362 E_angle = 2.5261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5057
	+E_coul = 27130.0238 E_long = -31747.9641 Press = 834.7782
	+Volume = 10695.6278
	SHAKE stats (type/ave/delta) on step 645000
	- 2 0.957022 6.02617e-06
	- 2 104.52 0.000496219
	----------------- Step 645000 ----- CPU = 9856.9776 (sec) ----------------
	-TotEng = -3286.8567 KinEng = 656.0406 Temp = 303.9890
	-PotEng = -3942.8973 E_bond = 1.3279 E_angle = 0.7466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9090
	-E_coul = 27045.2521 E_long = -31780.1328 Press = 1042.5642
	-Volume = 10907.2316
	+ 2 0.956981 6.58232e-06
	+ 2 104.52 0.000542612
	+---------------- Step 645000 ----- CPU = 6137.5785 (sec) ----------------
	+TotEng = -3307.8007 KinEng = 623.5239 Temp = 288.9218
	+PotEng = -3931.3246 E_bond = 2.7156 E_angle = 0.9134
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.8026
	+E_coul = 27066.5961 E_long = -31751.3523 Press = 915.4337
	+Volume = 10670.5024
	SHAKE stats (type/ave/delta) on step 650000
	- 2 0.956986 9.90196e-06
	- 2 104.52 0.00092483
	----------------- Step 650000 ----- CPU = 9935.6234 (sec) ----------------
	-TotEng = -3316.0016 KinEng = 624.1979 Temp = 289.2341
	-PotEng = -3940.1995 E_bond = 0.9028 E_angle = 2.4141
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.7025
	-E_coul = 27119.2308 E_long = -31775.4497 Press = -420.8162
	-Volume = 10930.6845
	+ 2 0.957037 4.7005e-06
	+ 2 104.52 0.000425198
	+---------------- Step 650000 ----- CPU = 6183.3612 (sec) ----------------
	+TotEng = -3289.5743 KinEng = 645.3014 Temp = 299.0128
	+PotEng = -3934.8757 E_bond = 1.2188 E_angle = 2.8567
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.6887
	+E_coul = 27029.0325 E_long = -31747.6723 Press = 958.4614
	+Volume = 11004.4120
	SHAKE stats (type/ave/delta) on step 655000
	- 2 0.957077 9.56036e-06
	- 2 104.52 0.00057954
	----------------- Step 655000 ----- CPU = 10012.2237 (sec) ----------------
	-TotEng = -3366.7026 KinEng = 614.6163 Temp = 284.7942
	-PotEng = -3981.3189 E_bond = 1.9354 E_angle = 2.9409
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.1572
	-E_coul = 27031.9048 E_long = -31779.2571 Press = 132.3731
	-Volume = 10790.0315
	+ 2 0.956986 5.15668e-06
	+ 2 104.52 0.000497041
	+---------------- Step 655000 ----- CPU = 6230.5719 (sec) ----------------
	+TotEng = -3282.2626 KinEng = 673.4784 Temp = 312.0691
	+PotEng = -3955.7410 E_bond = 1.0363 E_angle = 2.7007
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.1652
	+E_coul = 27068.4942 E_long = -31748.1374 Press = -54.7549
	+Volume = 10789.6286
	SHAKE stats (type/ave/delta) on step 660000
	- 2 0.956991 7.33176e-06
	- 2 104.52 0.000468576
	----------------- Step 660000 ----- CPU = 10094.4760 (sec) ----------------
	-TotEng = -3302.2542 KinEng = 657.3601 Temp = 304.6004
	-PotEng = -3959.6143 E_bond = 0.7807 E_angle = 1.0137
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 790.7593
	-E_coul = 27026.4522 E_long = -31778.6202 Press = 1024.8739
	-Volume = 10955.5541
	+ 2 0.956988 5.78544e-06
	+ 2 104.52 0.000479039
	+---------------- Step 660000 ----- CPU = 6278.0555 (sec) ----------------
	+TotEng = -3427.6709 KinEng = 602.2799 Temp = 279.0779
	+PotEng = -4029.9508 E_bond = 1.3047 E_angle = 2.1590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.7368
	+E_coul = 26906.6974 E_long = -31748.8487 Press = 620.9948
	+Volume = 11093.1681
	SHAKE stats (type/ave/delta) on step 665000
	- 2 0.957014 1.43313e-05
	- 2 104.52 0.00128814
	----------------- Step 665000 ----- CPU = 10173.6457 (sec) ----------------
	-TotEng = -3354.6796 KinEng = 609.6751 Temp = 282.5047
	-PotEng = -3964.3547 E_bond = 0.9501 E_angle = 1.8224
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9516
	-E_coul = 27074.2494 E_long = -31777.3282 Press = -282.0725
	-Volume = 10934.0756
	+ 2 0.956973 4.51664e-06
	+ 2 104.52 0.000386322
	+---------------- Step 665000 ----- CPU = 6326.0483 (sec) ----------------
	+TotEng = -3289.1251 KinEng = 680.8979 Temp = 315.5071
	+PotEng = -3970.0230 E_bond = 1.2288 E_angle = 3.1601
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0938
	+E_coul = 27029.3424 E_long = -31748.8481 Press = -75.8633
	+Volume = 11067.1819
	SHAKE stats (type/ave/delta) on step 670000
	- 2 0.956975 7.08755e-06
	- 2 104.52 0.000578494
	----------------- Step 670000 ----- CPU = 10245.1547 (sec) ----------------
	-TotEng = -3313.5844 KinEng = 620.1981 Temp = 287.3807
	-PotEng = -3933.7824 E_bond = 1.5853 E_angle = 1.9832
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.8170
	-E_coul = 27098.6921 E_long = -31779.8600 Press = 227.7079
	-Volume = 10887.6426
	+ 2 0.956992 7.54339e-06
	+ 2 104.52 0.000538456
	+---------------- Step 670000 ----- CPU = 6373.8172 (sec) ----------------
	+TotEng = -3241.7833 KinEng = 656.1519 Temp = 304.0406
	+PotEng = -3897.9352 E_bond = 0.8040 E_angle = 0.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.6537
	+E_coul = 27089.6549 E_long = -31747.9773 Press = 939.6075
	+Volume = 10879.5649
	SHAKE stats (type/ave/delta) on step 675000
	- 2 0.957035 6.19675e-06
	- 2 104.52 0.000917693
	----------------- Step 675000 ----- CPU = 10332.8949 (sec) ----------------
	-TotEng = -3301.2776 KinEng = 650.5929 Temp = 301.4647
	-PotEng = -3951.8704 E_bond = 0.3130 E_angle = 1.1353
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.0658
	-E_coul = 27079.3969 E_long = -31778.7814 Press = 431.8418
	-Volume = 10830.0693
	+ 2 0.956997 9.49021e-06
	+ 2 104.52 0.000982895
	+---------------- Step 675000 ----- CPU = 6421.7471 (sec) ----------------
	+TotEng = -3295.7865 KinEng = 682.1452 Temp = 316.0850
	+PotEng = -3977.9317 E_bond = 0.4080 E_angle = 2.6659
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0474
	+E_coul = 27011.4398 E_long = -31750.4928 Press = 450.2165
	+Volume = 10777.8357
	SHAKE stats (type/ave/delta) on step 680000
	- 2 0.957069 6.78085e-06
	- 2 104.52 0.000414225
	----------------- Step 680000 ----- CPU = 10400.3959 (sec) ----------------
	-TotEng = -3352.3995 KinEng = 644.8634 Temp = 298.8098
	-PotEng = -3997.2629 E_bond = 1.6783 E_angle = 3.4906
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.9530
	-E_coul = 27000.7701 E_long = -31777.1549 Press = -240.5485
	-Volume = 11266.7840
	+ 2 0.957085 5.33662e-06
	+ 2 104.52 0.000559241
	+---------------- Step 680000 ----- CPU = 6468.6968 (sec) ----------------
	+TotEng = -3299.5146 KinEng = 656.6951 Temp = 304.2923
	+PotEng = -3956.2097 E_bond = 0.9154 E_angle = 1.2532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7754
	+E_coul = 27063.3667 E_long = -31748.5205 Press = -412.5823
	+Volume = 10936.7895
	SHAKE stats (type/ave/delta) on step 685000
	- 2 0.956995 4.86134e-06
	- 2 104.52 0.000407543
	----------------- Step 685000 ----- CPU = 10467.7206 (sec) ----------------
	-TotEng = -3346.2831 KinEng = 645.2696 Temp = 298.9980
	-PotEng = -3991.5527 E_bond = 1.2897 E_angle = 2.3908
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.0254
	-E_coul = 27080.1500 E_long = -31779.4086 Press = -1077.6680
	-Volume = 10800.4315
	+ 2 0.957027 5.84157e-06
	+ 2 104.52 0.000498907
	+---------------- Step 685000 ----- CPU = 6515.5555 (sec) ----------------
	+TotEng = -3245.6792 KinEng = 677.1086 Temp = 313.7513
	+PotEng = -3922.7879 E_bond = 1.8857 E_angle = 1.5997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.4780
	+E_coul = 27150.4481 E_long = -31751.1993 Press = -948.9467
	+Volume = 10910.0443
	SHAKE stats (type/ave/delta) on step 690000
	- 2 0.957041 1.23259e-05
	- 2 104.52 0.0011563
	----------------- Step 690000 ----- CPU = 10532.7028 (sec) ----------------
	-TotEng = -3346.1033 KinEng = 620.6562 Temp = 287.5929
	-PotEng = -3966.7594 E_bond = 0.3483 E_angle = 1.2544
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4416
	-E_coul = 27068.8724 E_long = -31780.6760 Press = 198.2012
	-Volume = 10728.7489
	+ 2 0.957057 7.59877e-06
	+ 2 104.52 0.000648997
	+---------------- Step 690000 ----- CPU = 6563.8160 (sec) ----------------
	+TotEng = -3266.4999 KinEng = 680.2928 Temp = 315.2267
	+PotEng = -3946.7926 E_bond = 1.2381 E_angle = 1.7512
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4302
	+E_coul = 27028.2841 E_long = -31749.4963 Press = 1136.1953
	+Volume = 10891.9249
	SHAKE stats (type/ave/delta) on step 695000
	- 2 0.956994 1.31339e-05
	- 2 104.52 0.000769761
	----------------- Step 695000 ----- CPU = 10598.0952 (sec) ----------------
	-TotEng = -3311.9761 KinEng = 652.2509 Temp = 302.2330
	-PotEng = -3964.2270 E_bond = 0.5864 E_angle = 1.3729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.6602
	-E_coul = 27012.1907 E_long = -31778.0372 Press = 1285.9818
	-Volume = 10796.0717
	+ 2 0.95699 4.38583e-06
	+ 2 104.52 0.000384228
	+---------------- Step 695000 ----- CPU = 6612.6543 (sec) ----------------
	+TotEng = -3362.6284 KinEng = 602.3918 Temp = 279.1298
	+PotEng = -3965.0202 E_bond = 2.1458 E_angle = 0.4800
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9260
	+E_coul = 27078.4553 E_long = -31747.0273 Press = -730.5239
	+Volume = 10831.6002
	SHAKE stats (type/ave/delta) on step 700000
	- 2 0.956999 5.96961e-06
	- 2 104.52 0.000481186
	----------------- Step 700000 ----- CPU = 10664.8542 (sec) ----------------
	-TotEng = -3276.7485 KinEng = 666.6969 Temp = 308.9268
	-PotEng = -3943.4454 E_bond = 1.4007 E_angle = 4.1203
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.1011
	-E_coul = 27102.9077 E_long = -31774.9753 Press = -459.8433
	-Volume = 11155.8544
	+ 2 0.956995 9.47249e-06
	+ 2 104.52 0.000828394
	+---------------- Step 700000 ----- CPU = 6661.2813 (sec) ----------------
	+TotEng = -3239.5356 KinEng = 626.8581 Temp = 290.4667
	+PotEng = -3866.3937 E_bond = 1.1211 E_angle = 0.6127
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5220
	+E_coul = 27186.6377 E_long = -31751.2871 Press = -468.1616
	+Volume = 11153.5790
	SHAKE stats (type/ave/delta) on step 705000
	- 2 0.957024 5.39811e-06
	- 2 104.52 0.000509157
	----------------- Step 705000 ----- CPU = 10742.6441 (sec) ----------------
	-TotEng = -3314.5821 KinEng = 647.8850 Temp = 300.2099
	-PotEng = -3962.4670 E_bond = 0.4848 E_angle = 1.6379
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9951
	-E_coul = 27075.1886 E_long = -31778.7734 Press = -130.4096
	-Volume = 11180.9360
	+ 2 0.957013 1.80953e-05
	+ 2 104.52 0.00130776
	+---------------- Step 705000 ----- CPU = 6708.6908 (sec) ----------------
	+TotEng = -3336.0279 KinEng = 620.8482 Temp = 287.6819
	+PotEng = -3956.8762 E_bond = 0.6686 E_angle = 0.5777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5928
	+E_coul = 27037.7003 E_long = -31749.4156 Press = 84.8595
	+Volume = 10958.7113
	SHAKE stats (type/ave/delta) on step 710000
	- 2 0.956953 6.99658e-06
	- 2 104.52 0.00071691
	----------------- Step 710000 ----- CPU = 10812.4347 (sec) ----------------
	-TotEng = -3282.9240 KinEng = 654.8521 Temp = 303.4383
	-PotEng = -3937.7761 E_bond = 0.9275 E_angle = 2.3088
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8751
	-E_coul = 27113.7114 E_long = -31776.5989 Press = -312.5397
	-Volume = 11219.9820
	+ 2 0.956967 6.01507e-06
	+ 2 104.52 0.000533466
	+---------------- Step 710000 ----- CPU = 6755.7059 (sec) ----------------
	+TotEng = -3203.9342 KinEng = 699.5515 Temp = 324.1506
	+PotEng = -3903.4857 E_bond = 1.1967 E_angle = 2.1301
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.5184
	+E_coul = 27182.9993 E_long = -31750.3302 Press = -783.2804
	+Volume = 10993.9650
	SHAKE stats (type/ave/delta) on step 715000
	- 2 0.956977 1.13833e-05
	- 2 104.52 0.000843884
	----------------- Step 715000 ----- CPU = 10888.3459 (sec) ----------------
	-TotEng = -3300.8633 KinEng = 646.5943 Temp = 299.6119
	-PotEng = -3947.4577 E_bond = 0.9060 E_angle = 0.5970
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.6684
	-E_coul = 27135.3392 E_long = -31776.9682 Press = -799.8216
	-Volume = 10941.4097
	+ 2 0.956955 9.78753e-06
	+ 2 104.52 0.000560437
	+---------------- Step 715000 ----- CPU = 6803.5467 (sec) ----------------
	+TotEng = -3309.1298 KinEng = 629.3026 Temp = 291.5994
	+PotEng = -3938.4324 E_bond = 1.0236 E_angle = 1.7291
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1114
	+E_coul = 27052.2456 E_long = -31751.5421 Press = 823.8978
	+Volume = 10802.3231
	SHAKE stats (type/ave/delta) on step 720000
	- 2 0.957029 5.50702e-06
	- 2 104.52 0.000589643
	----------------- Step 720000 ----- CPU = 10969.1711 (sec) ----------------
	-TotEng = -3276.7866 KinEng = 622.3628 Temp = 288.3837
	-PotEng = -3899.1494 E_bond = 0.8673 E_angle = 1.3989
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7289
	-E_coul = 27144.6287 E_long = -31780.7731 Press = 545.7895
	-Volume = 10802.7050
	+ 2 0.956972 6.23556e-06
	+ 2 104.52 0.000407231
	+---------------- Step 720000 ----- CPU = 6851.9663 (sec) ----------------
	+TotEng = -3304.1832 KinEng = 638.6930 Temp = 295.9507
	+PotEng = -3942.8762 E_bond = 0.2543 E_angle = 1.7194
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6239
	+E_coul = 27041.6600 E_long = -31747.1338 Press = 343.9019
	+Volume = 11015.9313
	SHAKE stats (type/ave/delta) on step 725000
	- 2 0.956957 1.36413e-05
	- 2 104.52 0.00107384
	----------------- Step 725000 ----- CPU = 11047.4903 (sec) ----------------
	-TotEng = -3345.4539 KinEng = 617.4059 Temp = 286.0869
	-PotEng = -3962.8598 E_bond = 0.3239 E_angle = 0.6837
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.0549
	-E_coul = 27053.7498 E_long = -31778.6721 Press = 329.4723
	-Volume = 10829.0575
	+ 2 0.957004 7.96251e-06
	+ 2 104.52 0.000595524
	+---------------- Step 725000 ----- CPU = 6899.1903 (sec) ----------------
	+TotEng = -3249.2295 KinEng = 661.3650 Temp = 306.4562
	+PotEng = -3910.5945 E_bond = 0.6570 E_angle = 0.5494
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.4656
	+E_coul = 27118.4817 E_long = -31752.7483 Press = -276.9209
	+Volume = 11197.0617
	SHAKE stats (type/ave/delta) on step 730000
	- 2 0.956996 6.4883e-06
	- 2 104.52 0.000534519
	----------------- Step 730000 ----- CPU = 11115.5826 (sec) ----------------
	-TotEng = -3328.9032 KinEng = 615.1915 Temp = 285.0608
	-PotEng = -3944.0947 E_bond = 0.5651 E_angle = 2.6462
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5551
	-E_coul = 27100.5319 E_long = -31781.3930 Press = 298.2847
	-Volume = 10879.5150
	+ 2 0.956982 4.54289e-06
	+ 2 104.52 0.00046674
	+---------------- Step 730000 ----- CPU = 6946.5425 (sec) ----------------
	+TotEng = -3335.2436 KinEng = 636.4961 Temp = 294.9327
	+PotEng = -3971.7397 E_bond = 0.2572 E_angle = 0.6155
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5881
	+E_coul = 27004.2697 E_long = -31749.4701 Press = 1141.3588
	+Volume = 10724.2250
	SHAKE stats (type/ave/delta) on step 735000
	- 2 0.957008 4.87226e-06
	- 2 104.52 0.000394498
	----------------- Step 735000 ----- CPU = 11198.4258 (sec) ----------------
	-TotEng = -3344.7480 KinEng = 669.6967 Temp = 310.3168
	-PotEng = -4014.4447 E_bond = 0.6890 E_angle = 1.8356
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 817.0188
	-E_coul = 26944.1316 E_long = -31778.1197 Press = 1099.3018
	-Volume = 10791.0782
	+ 2 0.956971 8.33711e-06
	+ 2 104.52 0.000749582
	+---------------- Step 735000 ----- CPU = 6993.2661 (sec) ----------------
	+TotEng = -3348.5696 KinEng = 619.5811 Temp = 287.0948
	+PotEng = -3968.1507 E_bond = 0.1054 E_angle = 0.4010
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.4465
	+E_coul = 27014.5769 E_long = -31749.6805 Press = 135.0270
	+Volume = 11133.2019
	SHAKE stats (type/ave/delta) on step 740000
	- 2 0.95696 1.1915e-05
	- 2 104.52 0.000937994
	----------------- Step 740000 ----- CPU = 11274.7029 (sec) ----------------
	-TotEng = -3326.3665 KinEng = 645.0964 Temp = 298.9178
	-PotEng = -3971.4629 E_bond = 0.3573 E_angle = 1.0019
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.0820
	-E_coul = 27013.5011 E_long = -31780.4052 Press = 899.9352
	-Volume = 11027.1940
	+ 2 0.956949 1.21608e-05
	+ 2 104.52 0.00111466
	+---------------- Step 740000 ----- CPU = 7041.2368 (sec) ----------------
	+TotEng = -3301.7043 KinEng = 641.3456 Temp = 297.1798
	+PotEng = -3943.0499 E_bond = 0.5974 E_angle = 0.8212
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.3114
	+E_coul = 27095.0211 E_long = -31748.8010 Press = -677.0484
	+Volume = 11213.7801
	SHAKE stats (type/ave/delta) on step 745000
	- 2 0.957014 9.77558e-06
	- 2 104.52 0.000649609
	----------------- Step 745000 ----- CPU = 11358.9522 (sec) ----------------
	-TotEng = -3244.6480 KinEng = 656.2699 Temp = 304.0953
	-PotEng = -3900.9180 E_bond = 0.2134 E_angle = 4.3495
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.8937
	-E_coul = 27183.1860 E_long = -31776.5606 Press = -1127.2610
	-Volume = 11254.4146
	+ 2 0.957021 7.47766e-06
	+ 2 104.52 0.00063664
	+---------------- Step 745000 ----- CPU = 7089.8756 (sec) ----------------
	+TotEng = -3264.5194 KinEng = 658.8428 Temp = 305.2875
	+PotEng = -3923.3623 E_bond = 1.4170 E_angle = 3.0994
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.9158
	+E_coul = 27074.1056 E_long = -31747.9000 Press = 447.8739
	+Volume = 10803.7247
	SHAKE stats (type/ave/delta) on step 750000
	- 2 0.957014 6.83458e-06
	- 2 104.52 0.000450454
	----------------- Step 750000 ----- CPU = 11425.7259 (sec) ----------------
	-TotEng = -3275.0825 KinEng = 644.0695 Temp = 298.4420
	-PotEng = -3919.1520 E_bond = 2.9395 E_angle = 4.4922
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.2546
	-E_coul = 27157.6997 E_long = -31773.5380 Press = -768.2566
	-Volume = 10871.3222
	+ 2 0.956986 1.06217e-05
	+ 2 104.52 0.000860677
	+---------------- Step 750000 ----- CPU = 7137.8218 (sec) ----------------
	+TotEng = -3314.5405 KinEng = 631.6158 Temp = 292.6713
	+PotEng = -3946.1564 E_bond = 1.0702 E_angle = 2.7879
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.3254
	+E_coul = 27099.2430 E_long = -31750.5828 Press = -844.7934
	+Volume = 11172.5913
	SHAKE stats (type/ave/delta) on step 755000
	- 2 0.956971 9.31092e-06
	- 2 104.52 0.000802603
	----------------- Step 755000 ----- CPU = 11491.6086 (sec) ----------------
	-TotEng = -3287.1220 KinEng = 671.8820 Temp = 311.3294
	-PotEng = -3959.0041 E_bond = 1.1825 E_angle = 3.8821
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3582
	-E_coul = 27079.9386 E_long = -31774.3655 Press = -48.9487
	-Volume = 10925.0148
	+ 2 0.956968 1.22411e-05
	+ 2 104.52 0.00123958
	+---------------- Step 755000 ----- CPU = 7182.9775 (sec) ----------------
	+TotEng = -3215.8844 KinEng = 654.9866 Temp = 303.5006
	+PotEng = -3870.8709 E_bond = 1.6124 E_angle = 2.3381
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0602
	+E_coul = 27170.6729 E_long = -31748.5544 Press = -35.2676
	+Volume = 10957.7833
	SHAKE stats (type/ave/delta) on step 760000
	- 2 0.957013 7.59364e-06
	- 2 104.52 0.000647406
	----------------- Step 760000 ----- CPU = 11575.6154 (sec) ----------------
	-TotEng = -3327.2780 KinEng = 643.0078 Temp = 297.9500
	-PotEng = -3970.2858 E_bond = 2.1543 E_angle = 2.5984
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9375
	-E_coul = 27040.6772 E_long = -31776.6532 Press = 274.1884
	-Volume = 10883.0442
	+ 2 0.957024 7.59313e-06
	+ 2 104.52 0.000505942
	+---------------- Step 760000 ----- CPU = 7228.4954 (sec) ----------------
	+TotEng = -3304.0986 KinEng = 618.1804 Temp = 286.4457
	+PotEng = -3922.2790 E_bond = 1.6288 E_angle = 1.6763
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5013
	+E_coul = 27084.6341 E_long = -31747.7194 Press = -59.5795
	+Volume = 10958.6297
	SHAKE stats (type/ave/delta) on step 765000
	- 2 0.957027 6.43931e-06
	- 2 104.52 0.000507806
	----------------- Step 765000 ----- CPU = 11659.3292 (sec) ----------------
	-TotEng = -3318.3888 KinEng = 645.8528 Temp = 299.2683
	-PotEng = -3964.2416 E_bond = 2.5518 E_angle = 2.6442
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.8710
	-E_coul = 27052.1515 E_long = -31776.4602 Press = 323.0060
	-Volume = 10890.4353
	+ 2 0.95704 1.25127e-05
	+ 2 104.52 0.00107005
	+---------------- Step 765000 ----- CPU = 7273.9114 (sec) ----------------
	+TotEng = -3317.0756 KinEng = 619.5455 Temp = 287.0783
	+PotEng = -3936.6211 E_bond = 1.2449 E_angle = 1.5052
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.5805
	+E_coul = 27115.5999 E_long = -31746.5516 Press = -1051.7079
	+Volume = 11110.1048
	SHAKE stats (type/ave/delta) on step 770000
	- 2 0.956993 6.56841e-06
	- 2 104.52 0.000666734
	----------------- Step 770000 ----- CPU = 11729.0790 (sec) ----------------
	-TotEng = -3283.3802 KinEng = 619.5782 Temp = 287.0934
	-PotEng = -3902.9584 E_bond = 2.2106 E_angle = 1.9107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8007
	-E_coul = 27125.0527 E_long = -31778.9330 Press = 684.0979
	-Volume = 10814.9995
	+ 2 0.957009 4.9976e-06
	+ 2 104.52 0.000386271
	+---------------- Step 770000 ----- CPU = 7319.5891 (sec) ----------------
	+TotEng = -3319.6891 KinEng = 654.1314 Temp = 303.1043
	+PotEng = -3973.8205 E_bond = 0.5051 E_angle = 1.9650
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5178
	+E_coul = 27042.2133 E_long = -31748.0218 Press = -259.0872
	+Volume = 10926.2435
	SHAKE stats (type/ave/delta) on step 775000
	- 2 0.956996 9.77018e-06
	- 2 104.52 0.000642111
	----------------- Step 775000 ----- CPU = 11810.9176 (sec) ----------------
	-TotEng = -3274.0087 KinEng = 649.4814 Temp = 300.9496
	-PotEng = -3923.4901 E_bond = 0.7792 E_angle = 0.4509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5793
	-E_coul = 27114.1867 E_long = -31779.4862 Press = 570.2187
	-Volume = 10709.6615
	+ 2 0.956967 6.96725e-06
	+ 2 104.52 0.000806431
	+---------------- Step 775000 ----- CPU = 7364.6157 (sec) ----------------
	+TotEng = -3293.1712 KinEng = 665.6188 Temp = 308.4272
	+PotEng = -3958.7899 E_bond = 1.4878 E_angle = 0.8521
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.9031
	+E_coul = 27031.3626 E_long = -31749.3956 Press = 332.8294
	+Volume = 11070.0613
	SHAKE stats (type/ave/delta) on step 780000
	- 2 0.957012 4.50898e-06
	- 2 104.52 0.000440536
	----------------- Step 780000 ----- CPU = 11876.0495 (sec) ----------------
	-TotEng = -3348.2655 KinEng = 608.3375 Temp = 281.8848
	-PotEng = -3956.6030 E_bond = 2.4979 E_angle = 1.2530
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 690.9233
	-E_coul = 27127.9426 E_long = -31779.2197 Press = -1622.5835
	-Volume = 11209.7661
	+ 2 0.956988 1.29874e-05
	+ 2 104.52 0.00100738
	+---------------- Step 780000 ----- CPU = 7412.7979 (sec) ----------------
	+TotEng = -3324.9398 KinEng = 616.0863 Temp = 285.4754
	+PotEng = -3941.0261 E_bond = 0.9600 E_angle = 1.0787
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.3995
	+E_coul = 27035.7805 E_long = -31751.2449 Press = 454.0434
	+Volume = 11005.2030
	SHAKE stats (type/ave/delta) on step 785000
	- 2 0.956997 8.05928e-06
	- 2 104.52 0.000778054
	----------------- Step 785000 ----- CPU = 11941.1744 (sec) ----------------
	-TotEng = -3357.3625 KinEng = 644.0824 Temp = 298.4479
	-PotEng = -4001.4449 E_bond = 4.4984 E_angle = 2.1560
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.0299
	-E_coul = 27025.3178 E_long = -31778.4470 Press = -644.4824
	-Volume = 10974.6567
	+ 2 0.957042 5.47055e-06
	+ 2 104.52 0.000486694
	+---------------- Step 785000 ----- CPU = 7460.8998 (sec) ----------------
	+TotEng = -3322.2757 KinEng = 659.8501 Temp = 305.7542
	+PotEng = -3982.1258 E_bond = 0.7504 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 836.0845
	+E_coul = 26928.2681 E_long = -31747.8252 Press = 2103.4904
	+Volume = 10701.4816
	SHAKE stats (type/ave/delta) on step 790000
	- 2 0.95697 5.91338e-06
	- 2 104.52 0.000448177
	----------------- Step 790000 ----- CPU = 12028.4715 (sec) ----------------
	-TotEng = -3326.6356 KinEng = 656.9728 Temp = 304.4209
	-PotEng = -3983.6084 E_bond = 2.5278 E_angle = 2.1698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2015
	-E_coul = 27022.1523 E_long = -31775.6599 Press = 678.2474
	-Volume = 10772.0767
	+ 2 0.956994 5.79006e-06
	+ 2 104.52 0.00042675
	+---------------- Step 790000 ----- CPU = 7509.6379 (sec) ----------------
	+TotEng = -3271.3012 KinEng = 641.0047 Temp = 297.0218
	+PotEng = -3912.3059 E_bond = 0.8441 E_angle = 0.3909
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.4676
	+E_coul = 27090.2440 E_long = -31749.2525 Press = 162.9346
	+Volume = 11128.7761
	SHAKE stats (type/ave/delta) on step 795000
	- 2 0.956956 8.95648e-06
	- 2 104.52 0.000824247
	----------------- Step 795000 ----- CPU = 12116.3206 (sec) ----------------
	-TotEng = -3315.4562 KinEng = 657.4401 Temp = 304.6375
	-PotEng = -3972.8963 E_bond = 0.5548 E_angle = 0.9735
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4344
	-E_coul = 27014.9904 E_long = -31777.8494 Press = 785.3009
	-Volume = 10844.9358
	+ 2 0.956926 4.57708e-06
	+ 2 104.52 0.000379294
	+---------------- Step 795000 ----- CPU = 7557.3948 (sec) ----------------
	+TotEng = -3392.2602 KinEng = 610.4987 Temp = 282.8863
	+PotEng = -4002.7589 E_bond = 0.8736 E_angle = 1.0401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8760
	+E_coul = 26981.1659 E_long = -31750.7146 Press = -225.8554
	+Volume = 10995.4699
	SHAKE stats (type/ave/delta) on step 800000
	- 2 0.956993 8.77578e-06
	- 2 104.52 0.000890552
	----------------- Step 800000 ----- CPU = 12190.9126 (sec) ----------------
	-TotEng = -3329.9635 KinEng = 637.1835 Temp = 295.2512
	-PotEng = -3967.1470 E_bond = 1.7150 E_angle = 1.4880
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9191
	-E_coul = 27060.9512 E_long = -31780.2202 Press = -39.4198
	-Volume = 11107.3767
	+ 2 0.957005 1.1171e-05
	+ 2 104.52 0.000857159
	+---------------- Step 800000 ----- CPU = 7606.1906 (sec) ----------------
	+TotEng = -3317.0813 KinEng = 630.2326 Temp = 292.0304
	+PotEng = -3947.3139 E_bond = 1.9651 E_angle = 1.6042
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8139
	+E_coul = 27080.9725 E_long = -31748.6695 Press = -545.7723
	+Volume = 10947.6581
	SHAKE stats (type/ave/delta) on step 805000
	- 2 0.95705 9.69588e-06
	- 2 104.52 0.000689837
	----------------- Step 805000 ----- CPU = 12280.7661 (sec) ----------------
	-TotEng = -3273.5503 KinEng = 642.1678 Temp = 297.5608
	-PotEng = -3915.7181 E_bond = 0.2986 E_angle = 4.1420
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.1920
	-E_coul = 27144.7840 E_long = -31777.1347 Press = 111.9183
	-Volume = 10885.0083
	+ 2 0.956974 6.42454e-06
	+ 2 104.52 0.000443676
	+---------------- Step 805000 ----- CPU = 7653.7796 (sec) ----------------
	+TotEng = -3356.8272 KinEng = 615.2014 Temp = 285.0654
	+PotEng = -3972.0287 E_bond = 1.8350 E_angle = 1.8154
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9761
	+E_coul = 27008.0621 E_long = -31748.7172 Press = 231.6188
	+Volume = 10892.0773
	SHAKE stats (type/ave/delta) on step 810000
	- 2 0.956978 8.61161e-06
	- 2 104.52 0.000775012
	----------------- Step 810000 ----- CPU = 12352.4724 (sec) ----------------
	-TotEng = -3315.8802 KinEng = 634.4860 Temp = 294.0012
	-PotEng = -3950.3662 E_bond = 2.7854 E_angle = 1.1728
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.7287
	-E_coul = 27055.6267 E_long = -31779.6797 Press = 468.0684
	-Volume = 10960.1106
	+ 2 0.956982 4.99828e-06
	+ 2 104.52 0.000475982
	+---------------- Step 810000 ----- CPU = 7701.9195 (sec) ----------------
	+TotEng = -3275.1514 KinEng = 628.6004 Temp = 291.2740
	+PotEng = -3903.7518 E_bond = 1.7863 E_angle = 3.2397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9635
	+E_coul = 27101.0239 E_long = -31748.7653 Press = 253.9156
	+Volume = 11066.3777
	SHAKE stats (type/ave/delta) on step 815000
	- 2 0.957029 6.01988e-06
	- 2 104.52 0.000434445
	----------------- Step 815000 ----- CPU = 12427.6696 (sec) ----------------
	-TotEng = -3249.4442 KinEng = 662.0495 Temp = 306.7733
	-PotEng = -3911.4937 E_bond = 1.8485 E_angle = 2.1787
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.8896
	-E_coul = 27080.3025 E_long = -31775.7131 Press = 916.6311
	-Volume = 11075.8099
	+ 2 0.956978 9.94591e-06
	+ 2 104.52 0.000736322
	+---------------- Step 815000 ----- CPU = 7749.9145 (sec) ----------------
	+TotEng = -3225.6269 KinEng = 678.4068 Temp = 314.3528
	+PotEng = -3904.0337 E_bond = 0.8450 E_angle = 3.2921
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2149
	+E_coul = 27158.3964 E_long = -31749.7821 Press = -1206.7049
	+Volume = 11272.2381
	SHAKE stats (type/ave/delta) on step 820000
	- 2 0.956928 1.41802e-05
	- 2 104.52 0.00146321
	----------------- Step 820000 ----- CPU = 12491.5211 (sec) ----------------
	-TotEng = -3283.2355 KinEng = 660.1671 Temp = 305.9011
	-PotEng = -3943.4026 E_bond = 1.2802 E_angle = 1.2660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.9764
	-E_coul = 27063.2311 E_long = -31776.1563 Press = 573.1803
	-Volume = 11149.0808
	+ 2 0.956994 8.85427e-06
	+ 2 104.52 0.000600927
	+---------------- Step 820000 ----- CPU = 7797.8115 (sec) ----------------
	+TotEng = -3325.7576 KinEng = 649.7833 Temp = 301.0896
	+PotEng = -3975.5409 E_bond = 2.8013 E_angle = 1.6048
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 810.7298
	+E_coul = 26958.8263 E_long = -31749.5033 Press = 1358.4764
	+Volume = 10817.7623
	SHAKE stats (type/ave/delta) on step 825000
	- 2 0.957017 4.69156e-06
	- 2 104.52 0.000451694
	----------------- Step 825000 ----- CPU = 12565.3212 (sec) ----------------
	-TotEng = -3220.3365 KinEng = 671.5010 Temp = 311.1529
	-PotEng = -3891.8375 E_bond = 1.7019 E_angle = 3.2988
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5221
	-E_coul = 27186.5894 E_long = -31775.9496 Press = -834.6979
	-Volume = 11165.0087
	+ 2 0.956996 1.06735e-05
	+ 2 104.52 0.00105854
	+---------------- Step 825000 ----- CPU = 7846.1700 (sec) ----------------
	+TotEng = -3330.0029 KinEng = 644.2169 Temp = 298.5103
	+PotEng = -3974.2199 E_bond = 2.5489 E_angle = 1.3481
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1782
	+E_coul = 27027.6880 E_long = -31748.9830 Press = -195.3031
	+Volume = 11060.1174
	SHAKE stats (type/ave/delta) on step 830000
	- 2 0.95699 6.49607e-06
	- 2 104.52 0.000501176
	----------------- Step 830000 ----- CPU = 12630.2863 (sec) ----------------
	-TotEng = -3315.2544 KinEng = 656.9038 Temp = 304.3890
	-PotEng = -3972.1582 E_bond = 2.8373 E_angle = 2.4874
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5953
	-E_coul = 27061.5277 E_long = -31779.6058 Press = 280.2146
	-Volume = 10752.4082
	+ 2 0.95709 1.01842e-05
	+ 2 104.52 0.00133591
	+---------------- Step 830000 ----- CPU = 7894.8432 (sec) ----------------
	+TotEng = -3275.9698 KinEng = 667.0024 Temp = 309.0683
	+PotEng = -3942.9721 E_bond = 2.7150 E_angle = 3.0213
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.8114
	+E_coul = 27040.5847 E_long = -31752.1045 Press = 793.8005
	+Volume = 10870.3224
	SHAKE stats (type/ave/delta) on step 835000
	- 2 0.95699 4.65602e-06
	- 2 104.52 0.000335583
	----------------- Step 835000 ----- CPU = 12695.9822 (sec) ----------------
	-TotEng = -3352.8519 KinEng = 629.6654 Temp = 291.7675
	-PotEng = -3982.5173 E_bond = 1.3922 E_angle = 2.2887
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.0649
	-E_coul = 27090.3749 E_long = -31779.6380 Press = -1026.4313
	-Volume = 11079.9333
	+ 2 0.957002 5.89592e-06
	+ 2 104.52 0.00043172
	+---------------- Step 835000 ----- CPU = 7943.2207 (sec) ----------------
	+TotEng = -3292.3968 KinEng = 632.6475 Temp = 293.1493
	+PotEng = -3925.0442 E_bond = 1.0038 E_angle = 2.0715
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2131
	+E_coul = 27080.6206 E_long = -31747.9532 Press = 438.7549
	+Volume = 10802.4147
	SHAKE stats (type/ave/delta) on step 840000
	- 2 0.956984 7.27376e-06
	- 2 104.52 0.000500495
	----------------- Step 840000 ----- CPU = 12775.2360 (sec) ----------------
	-TotEng = -3246.3660 KinEng = 674.7029 Temp = 312.6365
	-PotEng = -3921.0688 E_bond = 1.5920 E_angle = 1.0963
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.6052
	-E_coul = 27141.0092 E_long = -31777.3716 Press = -486.2335
	-Volume = 11071.9947
	+ 2 0.95707 7.07116e-06
	+ 2 104.52 0.00051756
	+---------------- Step 840000 ----- CPU = 7991.2113 (sec) ----------------
	+TotEng = -3338.6207 KinEng = 649.0296 Temp = 300.7403
	+PotEng = -3987.6503 E_bond = 0.8709 E_angle = 1.9753
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1378
	+E_coul = 27000.4647 E_long = -31750.0990 Press = 469.8851
	+Volume = 10869.1357
	SHAKE stats (type/ave/delta) on step 845000
	- 2 0.956998 7.27932e-06
	- 2 104.52 0.000528287
	----------------- Step 845000 ----- CPU = 12852.9482 (sec) ----------------
	-TotEng = -3326.8015 KinEng = 605.6684 Temp = 280.6481
	-PotEng = -3932.4699 E_bond = 2.7549 E_angle = 0.6992
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.7160
	-E_coul = 27165.6401 E_long = -31778.2801 Press = -994.5167
	-Volume = 11086.9740
	+ 2 0.956966 6.54658e-06
	+ 2 104.52 0.000857792
	+---------------- Step 845000 ----- CPU = 8039.7410 (sec) ----------------
	+TotEng = -3292.6314 KinEng = 664.4836 Temp = 307.9012
	+PotEng = -3957.1150 E_bond = 2.4086 E_angle = 1.3772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.5611
	+E_coul = 27036.6919 E_long = -31748.1539 Press = -20.2013
	+Volume = 11016.8594
	SHAKE stats (type/ave/delta) on step 850000
	- 2 0.957048 7.8671e-06
	- 2 104.52 0.000772564
	----------------- Step 850000 ----- CPU = 12915.9652 (sec) ----------------
	-TotEng = -3236.2572 KinEng = 669.0224 Temp = 310.0044
	-PotEng = -3905.2797 E_bond = 1.2067 E_angle = 1.7938
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.0283
	-E_coul = 27223.7141 E_long = -31777.0226 Press = -1331.2537
	-Volume = 10864.2260
	+ 2 0.956968 1.25966e-05
	+ 2 104.52 0.00112175
	+---------------- Step 850000 ----- CPU = 8088.6078 (sec) ----------------
	+TotEng = -3357.4936 KinEng = 631.4438 Temp = 292.5916
	+PotEng = -3988.9375 E_bond = 0.1170 E_angle = 0.3475
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.8836
	+E_coul = 26974.5028 E_long = -31751.7884 Press = 535.6827
	+Volume = 10882.5985
	SHAKE stats (type/ave/delta) on step 855000
	- 2 0.957032 6.89017e-06
	- 2 104.52 0.000512029
	----------------- Step 855000 ----- CPU = 12986.1335 (sec) ----------------
	-TotEng = -3340.7941 KinEng = 628.4737 Temp = 291.2153
	-PotEng = -3969.2678 E_bond = 0.6800 E_angle = 2.0271
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.6106
	-E_coul = 27040.0476 E_long = -31781.6332 Press = 58.8913
	-Volume = 11236.1007
	+ 2 0.95703 7.33474e-06
	+ 2 104.52 0.000724181
	+---------------- Step 855000 ----- CPU = 8136.4569 (sec) ----------------
	+TotEng = -3265.0943 KinEng = 640.7768 Temp = 296.9162
	+PotEng = -3905.8711 E_bond = 0.8002 E_angle = 1.2900
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.2094
	+E_coul = 27171.5601 E_long = -31750.7308 Press = -842.2962
	+Volume = 10882.7476
	SHAKE stats (type/ave/delta) on step 860000
	- 2 0.956995 4.68715e-06
	- 2 104.52 0.000427743
	----------------- Step 860000 ----- CPU = 13065.7116 (sec) ----------------
	-TotEng = -3358.3186 KinEng = 624.1288 Temp = 289.2021
	-PotEng = -3982.4475 E_bond = 1.7388 E_angle = 0.4944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.2571
	-E_coul = 27059.7342 E_long = -31779.6720 Press = -622.7685
	-Volume = 11054.3217
	+ 2 0.956961 5.36148e-06
	+ 2 104.52 0.000583472
	+---------------- Step 860000 ----- CPU = 8184.4503 (sec) ----------------
	+TotEng = -3264.7582 KinEng = 666.6241 Temp = 308.8931
	+PotEng = -3931.3823 E_bond = 1.5883 E_angle = 2.9065
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.2039
	+E_coul = 27051.9017 E_long = -31749.9827 Press = 859.6823
	+Volume = 10820.9442
	SHAKE stats (type/ave/delta) on step 865000
	- 2 0.956944 7.37254e-06
	- 2 104.52 0.00063208
	----------------- Step 865000 ----- CPU = 13133.5838 (sec) ----------------
	-TotEng = -3311.1186 KinEng = 667.9649 Temp = 309.5143
	-PotEng = -3979.0835 E_bond = 1.5920 E_angle = 1.3707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6622
	-E_coul = 27025.6603 E_long = -31774.3688 Press = 140.4964
	-Volume = 11030.9371
	+ 2 0.956956 5.01127e-06
	+ 2 104.52 0.000391411
	+---------------- Step 865000 ----- CPU = 8231.8512 (sec) ----------------
	+TotEng = -3344.5553 KinEng = 617.9666 Temp = 286.3467
	+PotEng = -3962.5218 E_bond = 0.8532 E_angle = 1.4982
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.0608
	+E_coul = 27033.2940 E_long = -31748.2280 Press = -25.3232
	+Volume = 11145.3123
	SHAKE stats (type/ave/delta) on step 870000
	- 2 0.956975 1.27826e-05
	- 2 104.52 0.000685829
	----------------- Step 870000 ----- CPU = 13213.1611 (sec) ----------------
	-TotEng = -3247.5819 KinEng = 665.9022 Temp = 308.5586
	-PotEng = -3913.4841 E_bond = 0.9804 E_angle = 1.1729
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.3766
	-E_coul = 27146.4837 E_long = -31779.4977 Press = -111.0690
	-Volume = 10871.4291
	+ 2 0.95703 4.62546e-06
	+ 2 104.52 0.00045099
	+---------------- Step 870000 ----- CPU = 8279.5947 (sec) ----------------
	+TotEng = -3338.5874 KinEng = 629.0675 Temp = 291.4905
	+PotEng = -3967.6548 E_bond = 1.4311 E_angle = 2.3215
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 674.5399
	+E_coul = 27102.7609 E_long = -31748.7082 Press = -948.9243
	+Volume = 10711.8301
	SHAKE stats (type/ave/delta) on step 875000
	- 2 0.956982 8.42058e-06
	- 2 104.52 0.0005043
	----------------- Step 875000 ----- CPU = 13287.1163 (sec) ----------------
	-TotEng = -3272.9766 KinEng = 622.6508 Temp = 288.5172
	-PotEng = -3895.6274 E_bond = 1.4485 E_angle = 0.7156
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.9986
	-E_coul = 27176.5141 E_long = -31775.3041 Press = 225.7965
	-Volume = 10820.8404
	+ 2 0.956995 1.04645e-05
	+ 2 104.52 0.00100717
	+---------------- Step 875000 ----- CPU = 8328.0617 (sec) ----------------
	+TotEng = -3299.4349 KinEng = 626.1161 Temp = 290.1229
	+PotEng = -3925.5511 E_bond = 1.0107 E_angle = 0.5406
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.7802
	+E_coul = 27126.1372 E_long = -31751.0197 Press = -868.4797
	+Volume = 10973.8065
	SHAKE stats (type/ave/delta) on step 880000
	- 2 0.956993 5.5117e-06
	- 2 104.52 0.000481821
	----------------- Step 880000 ----- CPU = 13349.6867 (sec) ----------------
	-TotEng = -3259.3719 KinEng = 639.3910 Temp = 296.2741
	-PotEng = -3898.7629 E_bond = 0.8487 E_angle = 1.0514
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.0748
	-E_coul = 27169.3510 E_long = -31777.0888 Press = 32.2266
	-Volume = 10937.7801
	+ 2 0.95699 7.36131e-06
	+ 2 104.52 0.000806109
	+---------------- Step 880000 ----- CPU = 8374.0065 (sec) ----------------
	+TotEng = -3325.1700 KinEng = 613.5633 Temp = 284.3063
	+PotEng = -3938.7333 E_bond = 0.7864 E_angle = 0.3899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.2234
	+E_coul = 27126.1696 E_long = -31749.3026 Press = -1453.2213
	+Volume = 11180.3407
	SHAKE stats (type/ave/delta) on step 885000
	- 2 0.957037 5.24902e-06
	- 2 104.52 0.00041119
	----------------- Step 885000 ----- CPU = 13434.9309 (sec) ----------------
	-TotEng = -3309.9811 KinEng = 661.3490 Temp = 306.4487
	-PotEng = -3971.3302 E_bond = 0.4860 E_angle = 0.3079
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.8026
	-E_coul = 27096.8302 E_long = -31776.7568 Press = -856.2759
	-Volume = 11101.7385
	+ 2 0.956967 5.54073e-06
	+ 2 104.52 0.000446312
	+---------------- Step 885000 ----- CPU = 8420.1575 (sec) ----------------
	+TotEng = -3292.8194 KinEng = 637.1613 Temp = 295.2409
	+PotEng = -3929.9807 E_bond = 1.6056 E_angle = 0.6018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7654
	+E_coul = 27133.1803 E_long = -31749.1339 Press = -670.7644
	+Volume = 10719.3962
	SHAKE stats (type/ave/delta) on step 890000
	- 2 0.957008 6.81496e-06
	- 2 104.52 0.000505079
	----------------- Step 890000 ----- CPU = 13496.9716 (sec) ----------------
	-TotEng = -3291.4603 KinEng = 653.4769 Temp = 302.8010
	-PotEng = -3944.9371 E_bond = 1.6249 E_angle = 2.0483
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.8233
	-E_coul = 27159.4854 E_long = -31779.9190 Press = -1524.8378
	-Volume = 11089.4970
	+ 2 0.957031 1.08877e-05
	+ 2 104.52 0.000802821
	+---------------- Step 890000 ----- CPU = 8465.3203 (sec) ----------------
	+TotEng = -3294.5653 KinEng = 654.8309 Temp = 303.4285
	+PotEng = -3949.3962 E_bond = 0.1046 E_angle = 1.0099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.6374
	+E_coul = 27022.4730 E_long = -31750.6211 Press = 897.2952
	+Volume = 10857.4022
	SHAKE stats (type/ave/delta) on step 895000
	- 2 0.956957 4.74951e-06
	- 2 104.52 0.00038556
	----------------- Step 895000 ----- CPU = 13562.1686 (sec) ----------------
	-TotEng = -3319.1459 KinEng = 651.4874 Temp = 301.8792
	-PotEng = -3970.6333 E_bond = 1.8523 E_angle = 1.5662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0089
	-E_coul = 27077.4956 E_long = -31778.5564 Press = -357.8840
	-Volume = 10906.2934
	+ 2 0.956972 5.83689e-06
	+ 2 104.52 0.000455875
	+---------------- Step 895000 ----- CPU = 8511.1197 (sec) ----------------
	+TotEng = -3219.3278 KinEng = 682.7989 Temp = 316.3879
	+PotEng = -3902.1266 E_bond = 0.0782 E_angle = 1.3142
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.8396
	+E_coul = 27149.6805 E_long = -31749.0392 Press = -231.3524
	+Volume = 10936.9730
	SHAKE stats (type/ave/delta) on step 900000
	- 2 0.957053 4.52411e-06
	- 2 104.52 0.000444001
	----------------- Step 900000 ----- CPU = 13633.4938 (sec) ----------------
	-TotEng = -3349.9226 KinEng = 624.4620 Temp = 289.3564
	-PotEng = -3974.3846 E_bond = 0.4560 E_angle = 2.5473
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.4732
	-E_coul = 27057.8510 E_long = -31778.7122 Press = 279.5168
	-Volume = 10743.1438
	+ 2 0.957057 6.95178e-06
	+ 2 104.52 0.000467141
	+---------------- Step 900000 ----- CPU = 8556.6857 (sec) ----------------
	+TotEng = -3348.7606 KinEng = 650.6847 Temp = 301.5072
	+PotEng = -3999.4454 E_bond = 0.8257 E_angle = 0.8161
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3405
	+E_coul = 26989.7437 E_long = -31752.1714 Press = 85.1307
	+Volume = 10855.6889
	SHAKE stats (type/ave/delta) on step 905000
	- 2 0.957028 6.69838e-06
	- 2 104.52 0.000489453
	----------------- Step 905000 ----- CPU = 13705.0575 (sec) ----------------
	-TotEng = -3293.8031 KinEng = 629.2046 Temp = 291.5540
	-PotEng = -3923.0078 E_bond = 1.7791 E_angle = 2.5362
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6534
	-E_coul = 27126.6383 E_long = -31780.6148 Press = -36.9527
	-Volume = 10905.5020
	+ 2 0.956989 5.89327e-06
	+ 2 104.52 0.000593295
	+---------------- Step 905000 ----- CPU = 8605.5177 (sec) ----------------
	+TotEng = -3310.6806 KinEng = 679.2918 Temp = 314.7629
	+PotEng = -3989.9723 E_bond = 0.6734 E_angle = 0.6144
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2121
	+E_coul = 27007.0512 E_long = -31750.5234 Press = -150.5613
	+Volume = 10939.8222
	SHAKE stats (type/ave/delta) on step 910000
	- 2 0.957012 5.63025e-06
	- 2 104.52 0.000444173
	----------------- Step 910000 ----- CPU = 13781.8734 (sec) ----------------
	-TotEng = -3292.0840 KinEng = 637.5762 Temp = 295.4332
	-PotEng = -3929.6602 E_bond = 0.8784 E_angle = 1.0087
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9078
	-E_coul = 27078.7046 E_long = -31778.1597 Press = 615.8851
	-Volume = 11045.8971
	+ 2 0.956956 1.40157e-05
	+ 2 104.52 0.0011803
	+---------------- Step 910000 ----- CPU = 8653.9921 (sec) ----------------
	+TotEng = -3350.8048 KinEng = 611.2382 Temp = 283.2290
	+PotEng = -3962.0430 E_bond = 0.7383 E_angle = 1.7722
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.1028
	+E_coul = 27071.0844 E_long = -31749.7407 Press = -790.8559
	+Volume = 11178.2647
	SHAKE stats (type/ave/delta) on step 915000
	- 2 0.95708 6.08671e-06
	- 2 104.52 0.000418257
	----------------- Step 915000 ----- CPU = 13865.0307 (sec) ----------------
	-TotEng = -3264.4348 KinEng = 663.4250 Temp = 307.4107
	-PotEng = -3927.8598 E_bond = 1.4536 E_angle = 2.3074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.0178
	-E_coul = 27120.4816 E_long = -31778.1202 Press = -265.9038
	-Volume = 11085.5316
	+ 2 0.957061 5.16174e-06
	+ 2 104.52 0.000428455
	+---------------- Step 915000 ----- CPU = 8702.4820 (sec) ----------------
	+TotEng = -3256.6797 KinEng = 645.0202 Temp = 298.8825
	+PotEng = -3901.6999 E_bond = 0.3654 E_angle = 1.4657
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4851
	+E_coul = 27115.1323 E_long = -31747.1484 Press = -384.1868
	+Volume = 11273.9067
	SHAKE stats (type/ave/delta) on step 920000
	- 2 0.95706 4.0759e-06
	- 2 104.52 0.000415604
	----------------- Step 920000 ----- CPU = 13938.8815 (sec) ----------------
	-TotEng = -3284.5620 KinEng = 652.7262 Temp = 302.4532
	-PotEng = -3937.2882 E_bond = 2.1643 E_angle = 1.1655
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4715
	-E_coul = 27082.0509 E_long = -31777.1403 Press = 879.4568
	-Volume = 10722.3957
	+ 2 0.95693 5.63115e-06
	+ 2 104.52 0.000428761
	+---------------- Step 920000 ----- CPU = 8750.5320 (sec) ----------------
	+TotEng = -3368.3104 KinEng = 612.0485 Temp = 283.6044
	+PotEng = -3980.3590 E_bond = 0.2161 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9033
	+E_coul = 26982.4493 E_long = -31749.7450 Press = 424.8949
	+Volume = 10935.4055
	SHAKE stats (type/ave/delta) on step 925000
	- 2 0.957029 8.61134e-06
	- 2 104.52 0.000567389
	----------------- Step 925000 ----- CPU = 14021.9021 (sec) ----------------
	-TotEng = -3274.7318 KinEng = 650.6622 Temp = 301.4968
	-PotEng = -3925.3940 E_bond = 0.6198 E_angle = 1.9354
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6046
	-E_coul = 27119.3172 E_long = -31780.8710 Press = 40.2061
	-Volume = 11045.1505
	+ 2 0.957013 4.68287e-06
	+ 2 104.52 0.000378121
	+---------------- Step 925000 ----- CPU = 8798.3269 (sec) ----------------
	+TotEng = -3346.5853 KinEng = 633.6014 Temp = 293.5913
	+PotEng = -3980.1867 E_bond = 1.7335 E_angle = 1.6357
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1793
	+E_coul = 27003.6942 E_long = -31750.4295 Press = 71.0199
	+Volume = 11124.9530
	SHAKE stats (type/ave/delta) on step 930000
	- 2 0.957033 4.8267e-06
	- 2 104.52 0.000393796
	----------------- Step 930000 ----- CPU = 14094.8657 (sec) ----------------
	-TotEng = -3349.8534 KinEng = 635.1308 Temp = 294.3000
	-PotEng = -3984.9842 E_bond = 1.0293 E_angle = 0.4418
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 807.5332
	-E_coul = 26984.9397 E_long = -31778.9281 Press = 1404.7679
	-Volume = 10657.5277
	+ 2 0.957013 4.95115e-06
	+ 2 104.52 0.000413775
	+---------------- Step 930000 ----- CPU = 8845.7591 (sec) ----------------
	+TotEng = -3309.2995 KinEng = 663.8410 Temp = 307.6034
	+PotEng = -3973.1405 E_bond = 2.2065 E_angle = 2.2822
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5372
	+E_coul = 27054.8759 E_long = -31746.0423 Press = -616.1486
	+Volume = 11073.3808
	SHAKE stats (type/ave/delta) on step 935000
	- 2 0.956972 9.18526e-06
	- 2 104.52 0.000665163
	----------------- Step 935000 ----- CPU = 14160.1290 (sec) ----------------
	-TotEng = -3316.8313 KinEng = 651.2808 Temp = 301.7834
	-PotEng = -3968.1120 E_bond = 0.3834 E_angle = 1.3518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1635
	-E_coul = 27040.1399 E_long = -31781.1507 Press = 662.4314
	-Volume = 10813.4618
	+ 2 0.957013 6.10098e-06
	+ 2 104.52 0.000499488
	+---------------- Step 935000 ----- CPU = 8892.5183 (sec) ----------------
	+TotEng = -3294.8398 KinEng = 669.2721 Temp = 310.1201
	+PotEng = -3964.1119 E_bond = 0.5344 E_angle = 1.5386
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.8980
	+E_coul = 27063.2197 E_long = -31751.3025 Press = -489.4085
	+Volume = 10916.5667
	SHAKE stats (type/ave/delta) on step 940000
	- 2 0.956959 7.51435e-06
	- 2 104.52 0.000579225
	----------------- Step 940000 ----- CPU = 14242.5044 (sec) ----------------
	-TotEng = -3324.2185 KinEng = 643.1345 Temp = 298.0087
	-PotEng = -3967.3530 E_bond = 1.6812 E_angle = 1.0003
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2788
	-E_coul = 27043.9846 E_long = -31777.2979 Press = 172.0204
	-Volume = 10995.1463
	+ 2 0.957002 6.15593e-06
	+ 2 104.52 0.000669245
	+---------------- Step 940000 ----- CPU = 8940.1551 (sec) ----------------
	+TotEng = -3297.6425 KinEng = 635.0500 Temp = 294.2626
	+PotEng = -3932.6925 E_bond = 0.7298 E_angle = 1.3492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.3294
	+E_coul = 27094.6663 E_long = -31748.7672 Press = -718.7279
	+Volume = 11188.4709
	SHAKE stats (type/ave/delta) on step 945000
	- 2 0.95706 7.039e-06
	- 2 104.52 0.000490601
	----------------- Step 945000 ----- CPU = 14315.9367 (sec) ----------------
	-TotEng = -3366.7450 KinEng = 607.5755 Temp = 281.5317
	-PotEng = -3974.3205 E_bond = 0.5251 E_angle = 2.8691
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.5985
	-E_coul = 27071.7832 E_long = -31779.0964 Press = -263.5585
	-Volume = 10850.0356
	+ 2 0.957009 6.25747e-06
	+ 2 104.52 0.00059634
	+---------------- Step 945000 ----- CPU = 8987.7187 (sec) ----------------
	+TotEng = -3348.1151 KinEng = 659.9071 Temp = 305.7806
	+PotEng = -4008.0222 E_bond = 0.4689 E_angle = 1.4316
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.9577
	+E_coul = 26943.0428 E_long = -31753.9232 Press = 974.4571
	+Volume = 10774.6546
	SHAKE stats (type/ave/delta) on step 950000
	- 2 0.956977 9.67771e-06
	- 2 104.52 0.000747788
	----------------- Step 950000 ----- CPU = 14393.9545 (sec) ----------------
	-TotEng = -3280.8787 KinEng = 677.6381 Temp = 313.9966
	-PotEng = -3958.5168 E_bond = 3.4894 E_angle = 2.0131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.4224
	-E_coul = 27035.4157 E_long = -31777.8574 Press = 457.5542
	-Volume = 11004.9410
	+ 2 0.957002 4.19974e-06
	+ 2 104.52 0.000408529
	+---------------- Step 950000 ----- CPU = 9034.9730 (sec) ----------------
	+TotEng = -3363.2005 KinEng = 622.2083 Temp = 288.3122
	+PotEng = -3985.4088 E_bond = 0.2051 E_angle = 0.8525
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8124
	+E_coul = 27003.7151 E_long = -31746.9939 Press = 132.8915
	+Volume = 10798.0596
	SHAKE stats (type/ave/delta) on step 955000
	- 2 0.957035 4.80767e-06
	- 2 104.52 0.00047987
	----------------- Step 955000 ----- CPU = 14480.9994 (sec) ----------------
	-TotEng = -3280.5234 KinEng = 675.9925 Temp = 313.2341
	-PotEng = -3956.5159 E_bond = 2.8895 E_angle = 0.5471
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.6404
	-E_coul = 27119.2116 E_long = -31780.8045 Press = -541.3977
	-Volume = 10985.5790
	+ 2 0.956989 7.68745e-06
	+ 2 104.52 0.0005761
	+---------------- Step 955000 ----- CPU = 9082.7996 (sec) ----------------
	+TotEng = -3304.6832 KinEng = 665.2799 Temp = 308.2702
	+PotEng = -3969.9631 E_bond = 0.5055 E_angle = 0.6547
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.6552
	+E_coul = 27068.2388 E_long = -31750.0173 Press = -588.4915
	+Volume = 10866.2659
	SHAKE stats (type/ave/delta) on step 960000
	- 2 0.957039 5.62975e-06
	- 2 104.52 0.000433574
	----------------- Step 960000 ----- CPU = 14562.6169 (sec) ----------------
	-TotEng = -3328.5185 KinEng = 623.8706 Temp = 289.0824
	-PotEng = -3952.3891 E_bond = 2.4199 E_angle = 6.0610
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 645.5611
	-E_coul = 27173.6397 E_long = -31780.0708 Press = -2245.6625
	-Volume = 11146.4886
	+ 2 0.957005 5.34761e-06
	+ 2 104.52 0.000457009
	+---------------- Step 960000 ----- CPU = 9130.6190 (sec) ----------------
	+TotEng = -3248.1475 KinEng = 650.8504 Temp = 301.5840
	+PotEng = -3898.9979 E_bond = 1.9342 E_angle = 1.1584
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.2072
	+E_coul = 27117.9488 E_long = -31749.2465 Press = -56.7747
	+Volume = 11168.0668
	SHAKE stats (type/ave/delta) on step 965000
	- 2 0.956959 1.2518e-05
	- 2 104.52 0.000901139
	----------------- Step 965000 ----- CPU = 14641.6512 (sec) ----------------
	-TotEng = -3283.6877 KinEng = 645.1513 Temp = 298.9432
	-PotEng = -3928.8390 E_bond = 1.6444 E_angle = 3.7185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.3023
	-E_coul = 27174.4887 E_long = -31777.9928 Press = -1405.5745
	-Volume = 10922.8295
	+ 2 0.956998 1.24095e-05
	+ 2 104.52 0.00115795
	+---------------- Step 965000 ----- CPU = 9176.9385 (sec) ----------------
	+TotEng = -3263.4647 KinEng = 668.3152 Temp = 309.6767
	+PotEng = -3931.7799 E_bond = 1.7872 E_angle = 0.4104
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7528
	+E_coul = 27092.7876 E_long = -31750.5179 Press = -356.7003
	+Volume = 11181.8971
	SHAKE stats (type/ave/delta) on step 970000
	- 2 0.957022 5.05706e-06
	- 2 104.52 0.000392195
	----------------- Step 970000 ----- CPU = 14714.9438 (sec) ----------------
	-TotEng = -3284.3473 KinEng = 670.1802 Temp = 310.5409
	-PotEng = -3954.5275 E_bond = 0.3110 E_angle = 4.2858
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.2853
	-E_coul = 27067.0378 E_long = -31778.4475 Press = 469.2211
	-Volume = 10821.4577
	+ 2 0.957037 8.72843e-06
	+ 2 104.52 0.000814396
	+---------------- Step 970000 ----- CPU = 9225.0733 (sec) ----------------
	+TotEng = -3251.8170 KinEng = 658.2536 Temp = 305.0144
	+PotEng = -3910.0705 E_bond = 1.7177 E_angle = 2.1309
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4275
	+E_coul = 27127.8031 E_long = -31750.1496 Press = -429.1648
	+Volume = 10998.5192
	SHAKE stats (type/ave/delta) on step 975000
	- 2 0.957001 6.71519e-06
	- 2 104.52 0.000888944
	----------------- Step 975000 ----- CPU = 14798.9945 (sec) ----------------
	-TotEng = -3305.6374 KinEng = 677.1563 Temp = 313.7733
	-PotEng = -3982.7936 E_bond = 1.2233 E_angle = 2.1607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.9055
	-E_coul = 27027.8500 E_long = -31778.9331 Press = -138.6522
	-Volume = 11146.5916
	+ 2 0.956964 5.42645e-06
	+ 2 104.52 0.000444557
	+---------------- Step 975000 ----- CPU = 9272.8933 (sec) ----------------
	+TotEng = -3270.3984 KinEng = 645.9935 Temp = 299.3335
	+PotEng = -3916.3919 E_bond = 0.6251 E_angle = 4.7389
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6960
	+E_coul = 27106.6003 E_long = -31751.0521 Press = -397.6724
	+Volume = 11132.3743
	SHAKE stats (type/ave/delta) on step 980000
	- 2 0.957064 6.22433e-06
	- 2 104.52 0.000509462
	----------------- Step 980000 ----- CPU = 14878.3684 (sec) ----------------
	-TotEng = -3347.0063 KinEng = 628.6702 Temp = 291.3064
	-PotEng = -3975.6765 E_bond = 1.9855 E_angle = 1.0230
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6213
	-E_coul = 27042.8985 E_long = -31779.2047 Press = 141.8200
	-Volume = 10801.3853
	+ 2 0.957043 9.25264e-06
	+ 2 104.52 0.00092678
	+---------------- Step 980000 ----- CPU = 9321.2197 (sec) ----------------
	+TotEng = -3299.5807 KinEng = 615.4823 Temp = 285.1955
	+PotEng = -3915.0629 E_bond = 1.4065 E_angle = 3.0404
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.7989
	+E_coul = 27129.4243 E_long = -31748.7331 Press = -605.9972
	+Volume = 10994.1398
	SHAKE stats (type/ave/delta) on step 985000
	- 2 0.956952 4.62485e-06
	- 2 104.52 0.000465118
	----------------- Step 985000 ----- CPU = 14956.8816 (sec) ----------------
	-TotEng = -3266.8219 KinEng = 648.6282 Temp = 300.5543
	-PotEng = -3915.4501 E_bond = 1.4529 E_angle = 2.7855
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.9062
	-E_coul = 27105.5407 E_long = -31774.1354 Press = -19.9324
	-Volume = 11168.5933
	+ 2 0.957054 6.82566e-06
	+ 2 104.52 0.000496254
	+---------------- Step 985000 ----- CPU = 9370.0632 (sec) ----------------
	+TotEng = -3272.1350 KinEng = 647.9458 Temp = 300.2381
	+PotEng = -3920.0809 E_bond = 1.8908 E_angle = 2.5278
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.1053
	+E_coul = 27102.9580 E_long = -31748.5628 Press = 195.7236
	+Volume = 10749.9042
	SHAKE stats (type/ave/delta) on step 990000
	- 2 0.957006 6.32614e-06
	- 2 104.52 0.0004592
	----------------- Step 990000 ----- CPU = 15027.3109 (sec) ----------------
	-TotEng = -3320.1668 KinEng = 639.1456 Temp = 296.1604
	-PotEng = -3959.3124 E_bond = 3.4747 E_angle = 1.0857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6702
	-E_coul = 27040.9511 E_long = -31775.4941 Press = -230.4882
	-Volume = 11257.8358
	+ 2 0.957005 5.43095e-06
	+ 2 104.52 0.00045786
	+---------------- Step 990000 ----- CPU = 9418.2773 (sec) ----------------
	+TotEng = -3286.6202 KinEng = 661.6149 Temp = 306.5719
	+PotEng = -3948.2350 E_bond = 0.3384 E_angle = 3.5977
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.5437
	+E_coul = 27042.2262 E_long = -31750.9410 Press = 675.8944
	+Volume = 10843.9203
	SHAKE stats (type/ave/delta) on step 995000
	- 2 0.957017 1.11053e-05
	- 2 104.52 0.000596316
	----------------- Step 995000 ----- CPU = 15090.1340 (sec) ----------------
	-TotEng = -3283.0447 KinEng = 642.8915 Temp = 297.8961
	-PotEng = -3925.9362 E_bond = 1.0569 E_angle = 2.8453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.5543
	-E_coul = 27136.7092 E_long = -31777.1019 Press = -739.4951
	-Volume = 11232.6773
	+ 2 0.956962 7.91948e-06
	+ 2 104.52 0.000791734
	+---------------- Step 995000 ----- CPU = 9465.3971 (sec) ----------------
	+TotEng = -3292.8341 KinEng = 666.7847 Temp = 308.9675
	+PotEng = -3959.6188 E_bond = 2.0177 E_angle = 4.0658
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.6333
	+E_coul = 27044.5252 E_long = -31749.8609 Press = 97.2471
	+Volume = 10912.2390
	SHAKE stats (type/ave/delta) on step 1000000
	- 2 0.957074 4.29443e-06
	- 2 104.52 0.000381398
	----------------- Step 1000000 ----- CPU = 15166.4713 (sec) ----------------
	-TotEng = -3316.3100 KinEng = 644.3562 Temp = 298.5748
	-PotEng = -3960.6662 E_bond = 1.7714 E_angle = 1.7997
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.9896
	-E_coul = 27044.3316 E_long = -31778.5586 Press = 502.7049
	-Volume = 10824.5526
	+ 2 0.956985 9.81406e-06
	+ 2 104.52 0.000631336
	+---------------- Step 1000000 ----- CPU = 9512.3919 (sec) ----------------
	+TotEng = -3281.4889 KinEng = 635.1543 Temp = 294.3109
	+PotEng = -3916.6432 E_bond = 1.4802 E_angle = 2.7295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.8836
	+E_coul = 27068.5673 E_long = -31748.3038 Press = 373.0197
	+Volume = 10998.4812
	SHAKE stats (type/ave/delta) on step 1005000
	- 2 0.957007 5.70228e-06
	- 2 104.52 0.000478676
	----------------- Step 1005000 ----- CPU = 15226.5906 (sec) ----------------
	-TotEng = -3289.2924 KinEng = 662.6319 Temp = 307.0432
	-PotEng = -3951.9243 E_bond = 1.7707 E_angle = 3.4239
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.3393
	-E_coul = 27053.3627 E_long = -31779.8208 Press = 511.0223
	-Volume = 11124.6109
	+ 2 0.957017 5.66063e-06
	+ 2 104.52 0.000458834
	+---------------- Step 1005000 ----- CPU = 9557.0390 (sec) ----------------
	+TotEng = -3222.6368 KinEng = 674.4030 Temp = 312.4976
	+PotEng = -3897.0398 E_bond = 1.2438 E_angle = 2.2356
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.5940
	+E_coul = 27065.1205 E_long = -31748.2337 Press = 1204.1185
	+Volume = 11053.9455
	SHAKE stats (type/ave/delta) on step 1010000
	- 2 0.956962 5.20411e-06
	- 2 104.52 0.000459058
	----------------- Step 1010000 ----- CPU = 15295.6719 (sec) ----------------
	-TotEng = -3329.2747 KinEng = 616.7715 Temp = 285.7929
	-PotEng = -3946.0462 E_bond = 3.1720 E_angle = 1.3703
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 680.7859
	-E_coul = 27147.3463 E_long = -31778.7206 Press = -539.4452
	-Volume = 10799.7245
	+ 2 0.957014 9.41982e-06
	+ 2 104.52 0.000916705
	+---------------- Step 1010000 ----- CPU = 9600.8990 (sec) ----------------
	+TotEng = -3289.5142 KinEng = 638.2337 Temp = 295.7378
	+PotEng = -3927.7480 E_bond = 2.5496 E_angle = 2.0463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.0608
	+E_coul = 27051.1909 E_long = -31748.5956 Press = 431.1270
	+Volume = 11300.1137
	SHAKE stats (type/ave/delta) on step 1015000
	- 2 0.956909 9.79675e-06
	- 2 104.52 0.00087849
	----------------- Step 1015000 ----- CPU = 15374.3690 (sec) ----------------
	-TotEng = -3281.8952 KinEng = 659.4002 Temp = 305.5457
	-PotEng = -3941.2954 E_bond = 3.3033 E_angle = 0.7744
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 787.3281
	-E_coul = 27042.4427 E_long = -31775.1439 Press = 1353.5739
	-Volume = 10742.6342
	+ 2 0.957021 5.6568e-06
	+ 2 104.52 0.000387295
	+---------------- Step 1015000 ----- CPU = 9645.3784 (sec) ----------------
	+TotEng = -3362.5154 KinEng = 630.1549 Temp = 291.9944
	+PotEng = -3992.6703 E_bond = 1.4590 E_angle = 0.9185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.1526
	+E_coul = 27002.8908 E_long = -31751.0911 Press = -107.2174
	+Volume = 10900.1091
	SHAKE stats (type/ave/delta) on step 1020000
	- 2 0.957018 1.36593e-05
	- 2 104.52 0.00118846
	----------------- Step 1020000 ----- CPU = 15457.1507 (sec) ----------------
	-TotEng = -3321.3734 KinEng = 627.1841 Temp = 290.6178
	-PotEng = -3948.5575 E_bond = 0.9407 E_angle = 1.6499
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0565
	-E_coul = 27054.2473 E_long = -31778.4519 Press = 514.7177
	-Volume = 10989.7832
	+ 2 0.957013 7.04779e-06
	+ 2 104.52 0.000691327
	+---------------- Step 1020000 ----- CPU = 9690.1780 (sec) ----------------
	+TotEng = -3308.4353 KinEng = 604.4302 Temp = 280.0743
	+PotEng = -3912.8655 E_bond = 2.2890 E_angle = 1.6887
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 791.7502
	+E_coul = 27042.3653 E_long = -31750.9587 Press = 1071.1848
	+Volume = 10930.1877
	SHAKE stats (type/ave/delta) on step 1025000
	- 2 0.95696 4.72601e-06
	- 2 104.52 0.000448212
	----------------- Step 1025000 ----- CPU = 15535.6408 (sec) ----------------
	-TotEng = -3292.0074 KinEng = 620.7304 Temp = 287.6273
	-PotEng = -3912.7378 E_bond = 2.4655 E_angle = 1.0707
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.7500
	-E_coul = 27138.8593 E_long = -31777.8833 Press = -215.0738
	-Volume = 10988.7814
	+ 2 0.957002 9.31566e-06
	+ 2 104.52 0.000719907
	+---------------- Step 1025000 ----- CPU = 9735.7629 (sec) ----------------
	+TotEng = -3232.9316 KinEng = 661.2156 Temp = 306.3869
	+PotEng = -3894.1471 E_bond = 2.5702 E_angle = 1.6417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.1136
	+E_coul = 27137.0272 E_long = -31748.4999 Press = -390.1340
	+Volume = 11119.0659
	SHAKE stats (type/ave/delta) on step 1030000
	- 2 0.956997 4.65375e-06
	- 2 104.52 0.000426228
	----------------- Step 1030000 ----- CPU = 15607.9121 (sec) ----------------
	-TotEng = -3291.7723 KinEng = 678.7733 Temp = 314.5226
	-PotEng = -3970.5456 E_bond = 1.4968 E_angle = 0.8531
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.3146
	-E_coul = 27054.2296 E_long = -31779.4397 Press = -41.9985
	-Volume = 10982.6402
	+ 2 0.95708 4.71259e-06
	+ 2 104.52 0.000400966
	+---------------- Step 1030000 ----- CPU = 9783.9104 (sec) ----------------
	+TotEng = -3343.4512 KinEng = 639.8932 Temp = 296.5068
	+PotEng = -3983.3444 E_bond = 2.5652 E_angle = 1.9465
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.0274
	+E_coul = 26996.0919 E_long = -31750.9754 Press = 1047.7738
	+Volume = 10524.8685
	SHAKE stats (type/ave/delta) on step 1035000
	- 2 0.957014 8.70812e-06
	- 2 104.52 0.0011387
	----------------- Step 1035000 ----- CPU = 15679.4316 (sec) ----------------
	-TotEng = -3291.3262 KinEng = 651.9261 Temp = 302.0825
	-PotEng = -3943.2523 E_bond = 2.0442 E_angle = 1.8060
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1752
	-E_coul = 27125.3272 E_long = -31776.6049 Press = -946.0602
	-Volume = 11097.6384
	+ 2 0.957001 1.46118e-05
	+ 2 104.52 0.00111134
	+---------------- Step 1035000 ----- CPU = 9831.5744 (sec) ----------------
	+TotEng = -3340.3467 KinEng = 643.4073 Temp = 298.1351
	+PotEng = -3983.7541 E_bond = 3.0918 E_angle = 2.2720
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3302
	+E_coul = 27012.8528 E_long = -31752.3008 Press = -317.2906
	+Volume = 10870.0170
	SHAKE stats (type/ave/delta) on step 1040000
	- 2 0.95698 1.06907e-05
	- 2 104.52 0.000756943
	----------------- Step 1040000 ----- CPU = 15756.9098 (sec) ----------------
	-TotEng = -3272.8680 KinEng = 658.4793 Temp = 305.1190
	-PotEng = -3931.3473 E_bond = 0.3444 E_angle = 1.2061
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.8363
	-E_coul = 27058.5532 E_long = -31776.2872 Press = 1378.5462
	-Volume = 10804.2412
	+ 2 0.956957 9.10918e-06
	+ 2 104.52 0.000683773
	+---------------- Step 1040000 ----- CPU = 9879.2071 (sec) ----------------
	+TotEng = -3304.6856 KinEng = 638.0686 Temp = 295.6613
	+PotEng = -3942.7542 E_bond = 0.6376 E_angle = 3.2783
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 677.6857
	+E_coul = 27125.6686 E_long = -31750.0244 Press = -320.2800
	+Volume = 10599.8963
	SHAKE stats (type/ave/delta) on step 1045000
	- 2 0.956999 5.47328e-06
	- 2 104.52 0.000606254
	----------------- Step 1045000 ----- CPU = 15845.2050 (sec) ----------------
	-TotEng = -3261.9325 KinEng = 681.6002 Temp = 315.8325
	-PotEng = -3943.5327 E_bond = 3.2534 E_angle = 1.0511
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.0257
	-E_coul = 27110.2018 E_long = -31779.0647 Press = -18.3702
	-Volume = 10919.3494
	+ 2 0.956951 6.59958e-06
	+ 2 104.52 0.000569325
	+---------------- Step 1045000 ----- CPU = 9926.7664 (sec) ----------------
	+TotEng = -3315.1174 KinEng = 656.8809 Temp = 304.3784
	+PotEng = -3971.9984 E_bond = 0.2414 E_angle = 2.2559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.9475
	+E_coul = 27025.1466 E_long = -31749.5898 Press = 126.4172
	+Volume = 10905.9566
	SHAKE stats (type/ave/delta) on step 1050000
	- 2 0.957078 6.42907e-06
	- 2 104.52 0.000501835
	----------------- Step 1050000 ----- CPU = 15906.9777 (sec) ----------------
	-TotEng = -3307.5409 KinEng = 653.6099 Temp = 302.8627
	-PotEng = -3961.1508 E_bond = 3.0483 E_angle = 0.6074
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7245
	-E_coul = 27028.6908 E_long = -31779.2218 Press = 1223.2693
	-Volume = 10682.7091
	+ 2 0.95697 6.59251e-06
	+ 2 104.52 0.000466173
	+---------------- Step 1050000 ----- CPU = 9975.4268 (sec) ----------------
	+TotEng = -3317.3979 KinEng = 668.1783 Temp = 309.6132
	+PotEng = -3985.5762 E_bond = 3.2033 E_angle = 1.7140
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2951
	+E_coul = 26986.4267 E_long = -31751.2152 Press = 24.1795
	+Volume = 11082.4856
	SHAKE stats (type/ave/delta) on step 1055000
	- 2 0.957043 1.03854e-05
	- 2 104.52 0.000810847
	----------------- Step 1055000 ----- CPU = 15989.4935 (sec) ----------------
	-TotEng = -3297.1128 KinEng = 657.1912 Temp = 304.5221
	-PotEng = -3954.3040 E_bond = 1.8677 E_angle = 0.3801
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1538
	-E_coul = 27060.8578 E_long = -31777.5635 Press = 146.4290
	-Volume = 11080.7930
	+ 2 0.957018 4.50086e-06
	+ 2 104.52 0.000481657
	+---------------- Step 1055000 ----- CPU = 10023.6006 (sec) ----------------
	+TotEng = -3360.6781 KinEng = 653.1659 Temp = 302.6570
	+PotEng = -4013.8440 E_bond = 2.0684 E_angle = 1.1789
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.5763
	+E_coul = 26935.3396 E_long = -31749.0072 Press = 674.4177
	+Volume = 11010.4384
	SHAKE stats (type/ave/delta) on step 1060000
	- 2 0.956971 5.82264e-06
	- 2 104.52 0.000495487
	----------------- Step 1060000 ----- CPU = 16069.5205 (sec) ----------------
	-TotEng = -3334.6876 KinEng = 632.1539 Temp = 292.9206
	-PotEng = -3966.8415 E_bond = 0.8621 E_angle = 1.1376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.0507
	-E_coul = 27085.6933 E_long = -31778.5852 Press = -351.8575
	-Volume = 10893.9629
	+ 2 0.957024 3.90349e-06
	+ 2 104.52 0.00047651
	+---------------- Step 1060000 ----- CPU = 10071.0185 (sec) ----------------
	+TotEng = -3239.2763 KinEng = 657.4748 Temp = 304.6535
	+PotEng = -3896.7511 E_bond = 1.2695 E_angle = 2.9371
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.9548
	+E_coul = 27065.5398 E_long = -31747.4522 Press = 1182.3733
	+Volume = 10980.5536
	SHAKE stats (type/ave/delta) on step 1065000
	- 2 0.957006 5.18855e-06
	- 2 104.52 0.000397162
	----------------- Step 1065000 ----- CPU = 16154.7984 (sec) ----------------
	-TotEng = -3300.5434 KinEng = 652.5867 Temp = 302.3885
	-PotEng = -3953.1300 E_bond = 4.2437 E_angle = 1.8246
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3809
	-E_coul = 27088.9906 E_long = -31774.5698 Press = -217.6508
	-Volume = 11053.8952
	+ 2 0.957002 5.06764e-06
	+ 2 104.52 0.000420503
	+---------------- Step 1065000 ----- CPU = 10118.1614 (sec) ----------------
	+TotEng = -3313.4188 KinEng = 645.6643 Temp = 299.1809
	+PotEng = -3959.0830 E_bond = 1.5229 E_angle = 1.8157
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3998
	+E_coul = 27011.1577 E_long = -31751.9791 Press = 1419.6716
	+Volume = 10464.5634
	SHAKE stats (type/ave/delta) on step 1070000
	- 2 0.957027 6.56328e-06
	- 2 104.52 0.000557859
	----------------- Step 1070000 ----- CPU = 16222.6569 (sec) ----------------
	-TotEng = -3300.7991 KinEng = 611.8517 Temp = 283.5132
	-PotEng = -3912.6509 E_bond = 0.6936 E_angle = 2.1260
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1698
	-E_coul = 27151.9167 E_long = -31777.5570 Press = -488.5476
	-Volume = 11019.0900
	+ 2 0.957043 6.17219e-06
	+ 2 104.52 0.000417867
	+---------------- Step 1070000 ----- CPU = 10165.3874 (sec) ----------------
	+TotEng = -3307.9672 KinEng = 638.9589 Temp = 296.0738
	+PotEng = -3946.9261 E_bond = 1.7153 E_angle = 1.8768
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.7553
	+E_coul = 27071.2247 E_long = -31749.4982 Press = -372.5821
	+Volume = 10863.0622
	SHAKE stats (type/ave/delta) on step 1075000
	- 2 0.957051 5.70676e-06
	- 2 104.52 0.00053024
	----------------- Step 1075000 ----- CPU = 16298.8143 (sec) ----------------
	-TotEng = -3241.3202 KinEng = 647.8591 Temp = 300.1979
	-PotEng = -3889.1794 E_bond = 1.6683 E_angle = 2.2259
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.5126
	-E_coul = 27140.4766 E_long = -31777.0627 Press = -351.4034
	-Volume = 11525.8304
	+ 2 0.95699 5.33376e-06
	+ 2 104.52 0.000448231
	+---------------- Step 1075000 ----- CPU = 10212.2542 (sec) ----------------
	+TotEng = -3281.7537 KinEng = 666.2012 Temp = 308.6971
	+PotEng = -3947.9549 E_bond = 1.0443 E_angle = 4.1752
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1797
	+E_coul = 27034.0628 E_long = -31750.4169 Press = 440.3186
	+Volume = 11031.9551
	SHAKE stats (type/ave/delta) on step 1080000
	- 2 0.957044 4.60979e-06
	- 2 104.52 0.000394264
	----------------- Step 1080000 ----- CPU = 16387.1788 (sec) ----------------
	-TotEng = -3368.2890 KinEng = 631.6455 Temp = 292.6851
	-PotEng = -3999.9345 E_bond = 1.9764 E_angle = 2.5610
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9295
	-E_coul = 27032.4592 E_long = -31777.8606 Press = -747.9201
	-Volume = 11166.0238
	+ 2 0.956985 5.84438e-06
	+ 2 104.52 0.000569602
	+---------------- Step 1080000 ----- CPU = 10259.7120 (sec) ----------------
	+TotEng = -3295.5875 KinEng = 614.6802 Temp = 284.8239
	+PotEng = -3910.2677 E_bond = 2.9385 E_angle = 1.5655
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0854
	+E_coul = 27101.7858 E_long = -31752.6429 Press = 20.6984
	+Volume = 11152.0191
	SHAKE stats (type/ave/delta) on step 1085000
	- 2 0.957042 6.86065e-06
	- 2 104.52 0.000568182
	----------------- Step 1085000 ----- CPU = 16469.6138 (sec) ----------------
	-TotEng = -3246.4740 KinEng = 655.6406 Temp = 303.8036
	-PotEng = -3902.1146 E_bond = 0.7595 E_angle = 3.2726
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.8498
	-E_coul = 27167.0239 E_long = -31780.0204 Press = 222.7469
	-Volume = 10654.1648
	+ 2 0.956958 9.79403e-06
	+ 2 104.52 0.000828536
	+---------------- Step 1085000 ----- CPU = 10306.8689 (sec) ----------------
	+TotEng = -3292.0608 KinEng = 643.0736 Temp = 297.9805
	+PotEng = -3935.1345 E_bond = 1.6473 E_angle = 3.9112
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.6807
	+E_coul = 27079.3598 E_long = -31748.7335 Press = -33.4306
	+Volume = 10925.5641
	SHAKE stats (type/ave/delta) on step 1090000
	- 2 0.956985 6.64441e-06
	- 2 104.52 0.00044521
	----------------- Step 1090000 ----- CPU = 16545.5223 (sec) ----------------
	-TotEng = -3253.0197 KinEng = 664.9381 Temp = 308.1118
	-PotEng = -3917.9578 E_bond = 1.4971 E_angle = 2.6629
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.8192
	-E_coul = 27110.6491 E_long = -31778.5862 Press = 618.6671
	-Volume = 10849.4660
	+ 2 0.95696 7.71855e-06
	+ 2 104.52 0.000858289
	+---------------- Step 1090000 ----- CPU = 10355.0009 (sec) ----------------
	+TotEng = -3352.5583 KinEng = 607.5752 Temp = 281.5316
	+PotEng = -3960.1335 E_bond = 2.8048 E_angle = 2.1764
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.4601
	+E_coul = 26975.5407 E_long = -31749.1154 Press = 1097.0911
	+Volume = 10910.2537
	SHAKE stats (type/ave/delta) on step 1095000
	- 2 0.957008 8.13191e-06
	- 2 104.52 0.00064247
	----------------- Step 1095000 ----- CPU = 16620.0665 (sec) ----------------
	-TotEng = -3271.0586 KinEng = 677.2176 Temp = 313.8018
	-PotEng = -3948.2762 E_bond = 1.3553 E_angle = 0.9293
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.1703
	-E_coul = 27097.4984 E_long = -31779.2295 Press = 223.7155
	-Volume = 10898.7226
	+ 2 0.957059 5.3388e-06
	+ 2 104.52 0.000579364
	+---------------- Step 1095000 ----- CPU = 10402.6136 (sec) ----------------
	+TotEng = -3294.7188 KinEng = 624.1594 Temp = 289.2162
	+PotEng = -3918.8782 E_bond = 2.5104 E_angle = 4.1502
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.6380
	+E_coul = 27111.0177 E_long = -31751.1945 Press = -367.4506
	+Volume = 10954.1746
	SHAKE stats (type/ave/delta) on step 1100000
	- 2 0.957007 1.48572e-05
	- 2 104.52 0.00122633
	----------------- Step 1100000 ----- CPU = 16684.3616 (sec) ----------------
	-TotEng = -3247.2700 KinEng = 689.0475 Temp = 319.2834
	-PotEng = -3936.3175 E_bond = 1.6970 E_angle = 0.3679
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.8992
	-E_coul = 27155.8018 E_long = -31777.0834 Press = -1084.7720
	-Volume = 11093.1329
	+ 2 0.957048 1.21392e-05
	+ 2 104.52 0.000700723
	+---------------- Step 1100000 ----- CPU = 10450.6142 (sec) ----------------
	+TotEng = -3279.5925 KinEng = 640.1741 Temp = 296.6369
	+PotEng = -3919.7666 E_bond = 2.5435 E_angle = 1.6094
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 820.3727
	+E_coul = 27007.1792 E_long = -31751.4714 Press = 1213.9510
	+Volume = 11225.8759
	SHAKE stats (type/ave/delta) on step 1105000
	- 2 0.957039 4.50299e-06
	- 2 104.52 0.000411408
	----------------- Step 1105000 ----- CPU = 16749.0886 (sec) ----------------
	-TotEng = -3313.4745 KinEng = 639.7869 Temp = 296.4575
	-PotEng = -3953.2614 E_bond = 0.9799 E_angle = 0.6568
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8091
	-E_coul = 27038.3773 E_long = -31777.0845 Press = 942.1205
	-Volume = 10860.6355
	+ 2 0.956967 1.12235e-05
	+ 2 104.52 0.000543358
	+---------------- Step 1105000 ----- CPU = 10498.8226 (sec) ----------------
	+TotEng = -3314.6157 KinEng = 639.9473 Temp = 296.5318
	+PotEng = -3954.5629 E_bond = 2.1248 E_angle = 4.0366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.6647
	+E_coul = 27069.4830 E_long = -31750.8721 Press = -302.9945
	+Volume = 10890.4303
	SHAKE stats (type/ave/delta) on step 1110000
	- 2 0.957052 6.05461e-06
	- 2 104.52 0.000440133
	----------------- Step 1110000 ----- CPU = 16817.4175 (sec) ----------------
	-TotEng = -3293.1263 KinEng = 627.3454 Temp = 290.6925
	-PotEng = -3920.4717 E_bond = 1.5215 E_angle = 0.8978
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.1707
	-E_coul = 27103.4109 E_long = -31778.4725 Press = 480.9169
	-Volume = 10951.6603
	+ 2 0.956976 6.01352e-06
	+ 2 104.52 0.00044498
	+---------------- Step 1110000 ----- CPU = 10546.5692 (sec) ----------------
	+TotEng = -3287.0567 KinEng = 657.0958 Temp = 304.4779
	+PotEng = -3944.1525 E_bond = 0.5444 E_angle = 1.3978
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6102
	+E_coul = 27047.5993 E_long = -31748.3043 Press = -117.0841
	+Volume = 11184.7463
	SHAKE stats (type/ave/delta) on step 1115000
	- 2 0.956985 5.47133e-06
	- 2 104.52 0.000505097
	----------------- Step 1115000 ----- CPU = 16901.3734 (sec) ----------------
	-TotEng = -3295.5626 KinEng = 655.7440 Temp = 303.8516
	-PotEng = -3951.3066 E_bond = 1.7453 E_angle = 0.9755
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5336
	-E_coul = 27062.0537 E_long = -31779.6148 Press = 415.2163
	-Volume = 10921.4514
	+ 2 0.956976 9.37838e-06
	+ 2 104.52 0.000705072
	+---------------- Step 1115000 ----- CPU = 10593.9314 (sec) ----------------
	+TotEng = -3236.4385 KinEng = 663.9145 Temp = 307.6375
	+PotEng = -3900.3530 E_bond = 1.5174 E_angle = 2.4506
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.3440
	+E_coul = 27080.9088 E_long = -31750.5738 Press = 688.6441
	+Volume = 10932.7850
	SHAKE stats (type/ave/delta) on step 1120000
	- 2 0.95697 5.00064e-06
	- 2 104.52 0.000409635
	----------------- Step 1120000 ----- CPU = 16964.6747 (sec) ----------------
	-TotEng = -3306.5390 KinEng = 638.1860 Temp = 295.7157
	-PotEng = -3944.7251 E_bond = 0.8426 E_angle = 0.9752
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.8654
	-E_coul = 27089.8264 E_long = -31778.2347 Press = 377.1741
	-Volume = 10781.2319
	+ 2 0.95703 5.71359e-06
	+ 2 104.52 0.000419667
	+---------------- Step 1120000 ----- CPU = 10642.3369 (sec) ----------------
	+TotEng = -3313.9234 KinEng = 635.4880 Temp = 294.4655
	+PotEng = -3949.4114 E_bond = 1.8207 E_angle = 0.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1807
	+E_coul = 27038.9418 E_long = -31749.2761 Press = 846.0295
	+Volume = 10716.7224
	SHAKE stats (type/ave/delta) on step 1125000
	- 2 0.95705 1.02482e-05
	- 2 104.52 0.000722614
	----------------- Step 1125000 ----- CPU = 17045.9006 (sec) ----------------
	-TotEng = -3308.7217 KinEng = 644.2798 Temp = 298.5394
	-PotEng = -3953.0016 E_bond = 2.9989 E_angle = 1.3645
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4102
	-E_coul = 27081.0372 E_long = -31776.8125 Press = 163.9391
	-Volume = 10981.2404
	+ 2 0.957024 1.02084e-05
	+ 2 104.52 0.00100185
	+---------------- Step 1125000 ----- CPU = 10690.1429 (sec) ----------------
	+TotEng = -3318.5739 KinEng = 640.1556 Temp = 296.6283
	+PotEng = -3958.7294 E_bond = 1.2947 E_angle = 1.9642
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.5881
	+E_coul = 27098.4604 E_long = -31749.0368 Press = -941.5746
	+Volume = 10728.4828
	SHAKE stats (type/ave/delta) on step 1130000
	- 2 0.957026 7.84141e-06
	- 2 104.52 0.000682604
	----------------- Step 1130000 ----- CPU = 17113.5043 (sec) ----------------
	-TotEng = -3342.8719 KinEng = 608.0363 Temp = 281.7453
	-PotEng = -3950.9081 E_bond = 0.5850 E_angle = 1.5617
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.6280
	-E_coul = 27109.7506 E_long = -31778.4335 Press = -541.2659
	-Volume = 10923.7025
	+ 2 0.956984 6.44148e-06
	+ 2 104.52 0.000509185
	+---------------- Step 1130000 ----- CPU = 10735.2098 (sec) ----------------
	+TotEng = -3271.2143 KinEng = 675.5230 Temp = 313.0165
	+PotEng = -3946.7372 E_bond = 1.7221 E_angle = 1.7611
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.7109
	+E_coul = 27037.5065 E_long = -31745.4378 Press = -171.9769
	+Volume = 11254.6824
	SHAKE stats (type/ave/delta) on step 1135000
	- 2 0.957026 5.99295e-06
	- 2 104.52 0.000438704
	----------------- Step 1135000 ----- CPU = 17189.4396 (sec) ----------------
	-TotEng = -3307.1727 KinEng = 640.3846 Temp = 296.7345
	-PotEng = -3947.5573 E_bond = 1.0624 E_angle = 1.1672
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.3521
	-E_coul = 27122.6548 E_long = -31780.7938 Press = -694.5698
	-Volume = 10903.1702
	+ 2 0.957011 4.88891e-06
	+ 2 104.52 0.000412991
	+---------------- Step 1135000 ----- CPU = 10780.9783 (sec) ----------------
	+TotEng = -3257.2398 KinEng = 677.0894 Temp = 313.7424
	+PotEng = -3934.3293 E_bond = 0.6643 E_angle = 0.8403
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.9808
	+E_coul = 27060.0028 E_long = -31747.8175 Press = 791.6936
	+Volume = 10874.8224
	SHAKE stats (type/ave/delta) on step 1140000
	- 2 0.956996 5.89769e-06
	- 2 104.52 0.000546005
	----------------- Step 1140000 ----- CPU = 17269.9556 (sec) ----------------
	-TotEng = -3291.0273 KinEng = 662.8506 Temp = 307.1445
	-PotEng = -3953.8779 E_bond = 2.0494 E_angle = 1.4562
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5813
	-E_coul = 27063.0387 E_long = -31774.0034 Press = 411.0400
	-Volume = 10953.5741
	+ 2 0.956928 4.46236e-06
	+ 2 104.52 0.000423663
	+---------------- Step 1140000 ----- CPU = 10828.0462 (sec) ----------------
	+TotEng = -3338.6391 KinEng = 636.7471 Temp = 295.0490
	+PotEng = -3975.3862 E_bond = 0.9807 E_angle = 0.2360
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9944
	+E_coul = 27036.5180 E_long = -31749.1154 Press = -334.7681
	+Volume = 10966.0342
	SHAKE stats (type/ave/delta) on step 1145000
	- 2 0.956965 7.23679e-06
	- 2 104.52 0.000480246
	----------------- Step 1145000 ----- CPU = 17343.4263 (sec) ----------------
	-TotEng = -3327.3424 KinEng = 609.8177 Temp = 282.5707
	-PotEng = -3937.1600 E_bond = 1.1258 E_angle = 3.0794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.5216
	-E_coul = 27125.3249 E_long = -31776.2117 Press = -714.2215
	-Volume = 11005.3237
	+ 2 0.957016 5.59148e-06
	+ 2 104.52 0.000449932
	+---------------- Step 1145000 ----- CPU = 10873.8045 (sec) ----------------
	+TotEng = -3303.6348 KinEng = 631.1783 Temp = 292.4686
	+PotEng = -3934.8131 E_bond = 1.5793 E_angle = 1.8429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4651
	+E_coul = 27086.1116 E_long = -31748.8119 Press = -511.7001
	+Volume = 11067.2808
	SHAKE stats (type/ave/delta) on step 1150000
	- 2 0.957014 4.45954e-06
	- 2 104.52 0.000452194
	----------------- Step 1150000 ----- CPU = 17426.0032 (sec) ----------------
	-TotEng = -3303.6204 KinEng = 630.8484 Temp = 292.3157
	-PotEng = -3934.4687 E_bond = 2.1734 E_angle = 1.2036
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.1867
	-E_coul = 27097.0628 E_long = -31777.0952 Press = 454.7147
	-Volume = 10765.3769
	+ 2 0.957045 4.99138e-06
	+ 2 104.52 0.000431356
	+---------------- Step 1150000 ----- CPU = 10919.5112 (sec) ----------------
	+TotEng = -3261.8119 KinEng = 665.2458 Temp = 308.2544
	+PotEng = -3927.0577 E_bond = 1.7358 E_angle = 0.5469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5958
	+E_coul = 27124.6552 E_long = -31750.5914 Press = -783.4571
	+Volume = 11125.2622
	SHAKE stats (type/ave/delta) on step 1155000
	- 2 0.957032 1.37599e-05
	- 2 104.52 0.00104902
	----------------- Step 1155000 ----- CPU = 17506.8926 (sec) ----------------
	-TotEng = -3273.0766 KinEng = 631.1624 Temp = 292.4612
	-PotEng = -3904.2389 E_bond = 2.4470 E_angle = 2.7373
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5637
	-E_coul = 27130.2134 E_long = -31777.2004 Press = 182.3951
	-Volume = 11088.7698
	+ 2 0.957005 7.63902e-06
	+ 2 104.52 0.000536439
	+---------------- Step 1155000 ----- CPU = 10966.9614 (sec) ----------------
	+TotEng = -3334.6421 KinEng = 650.1904 Temp = 301.2782
	+PotEng = -3984.8324 E_bond = 0.7491 E_angle = 1.2616
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3031
	+E_coul = 27032.0793 E_long = -31749.2256 Press = -356.2515
	+Volume = 10748.2160
	SHAKE stats (type/ave/delta) on step 1160000
	- 2 0.956966 5.35101e-06
	- 2 104.52 0.000366314
	----------------- Step 1160000 ----- CPU = 17591.8557 (sec) ----------------
	-TotEng = -3310.6886 KinEng = 630.0748 Temp = 291.9573
	-PotEng = -3940.7635 E_bond = 2.4125 E_angle = 1.6118
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.2175
	-E_coul = 27079.8119 E_long = -31778.8171 Press = 225.3201
	-Volume = 10989.0037
	+ 2 0.95699 8.72419e-06
	+ 2 104.52 0.000649018
	+---------------- Step 1160000 ----- CPU = 11014.6466 (sec) ----------------
	+TotEng = -3261.3324 KinEng = 664.6779 Temp = 307.9912
	+PotEng = -3926.0103 E_bond = 1.3978 E_angle = 2.0693
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.1734
	+E_coul = 27063.5850 E_long = -31751.2358 Press = 322.7329
	+Volume = 10977.3243
	SHAKE stats (type/ave/delta) on step 1165000
	- 2 0.956997 9.064e-06
	- 2 104.52 0.000655081
	----------------- Step 1165000 ----- CPU = 17681.0830 (sec) ----------------
	-TotEng = -3289.6845 KinEng = 627.2207 Temp = 290.6347
	-PotEng = -3916.9052 E_bond = 1.2400 E_angle = 4.5706
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.8698
	-E_coul = 27108.6102 E_long = -31778.1958 Press = 287.7575
	-Volume = 10885.1684
	+ 2 0.957011 5.21243e-06
	+ 2 104.52 0.000454136
	+---------------- Step 1165000 ----- CPU = 11062.9043 (sec) ----------------
	+TotEng = -3353.4947 KinEng = 621.8527 Temp = 288.1474
	+PotEng = -3975.3474 E_bond = 1.3498 E_angle = 0.9705
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.9872
	+E_coul = 27020.2453 E_long = -31752.9002 Press = -90.5482
	+Volume = 10962.0876
	SHAKE stats (type/ave/delta) on step 1170000
	- 2 0.956979 4.69308e-06
	- 2 104.52 0.000413619
	----------------- Step 1170000 ----- CPU = 17753.0886 (sec) ----------------
	-TotEng = -3275.5233 KinEng = 653.0308 Temp = 302.5944
	-PotEng = -3928.5541 E_bond = 0.9580 E_angle = 2.9762
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.5829
	-E_coul = 27129.0225 E_long = -31778.0937 Press = -144.8136
	-Volume = 10947.1835
	+ 2 0.956951 5.57238e-06
	+ 2 104.52 0.000463478
	+---------------- Step 1170000 ----- CPU = 11111.1891 (sec) ----------------
	+TotEng = -3261.1784 KinEng = 664.9614 Temp = 308.1226
	+PotEng = -3926.1397 E_bond = 1.4976 E_angle = 4.1751
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.8051
	+E_coul = 27022.4716 E_long = -31748.0891 Press = 947.7558
	+Volume = 11078.6005
	SHAKE stats (type/ave/delta) on step 1175000
	- 2 0.957062 1.16855e-05
	- 2 104.52 0.00119543
	----------------- Step 1175000 ----- CPU = 17845.7063 (sec) ----------------
	-TotEng = -3319.4840 KinEng = 652.1361 Temp = 302.1797
	-PotEng = -3971.6200 E_bond = 2.6970 E_angle = 3.4769
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.5830
	-E_coul = 27055.0706 E_long = -31780.4476 Press = -303.0170
	-Volume = 11121.7082
	+ 2 0.956971 4.63668e-06
	+ 2 104.52 0.000409176
	+---------------- Step 1175000 ----- CPU = 11159.5580 (sec) ----------------
	+TotEng = -3291.1494 KinEng = 632.4303 Temp = 293.0487
	+PotEng = -3923.5797 E_bond = 0.3212 E_angle = 2.4686
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.2063
	+E_coul = 27087.9220 E_long = -31751.4978 Press = 148.4481
	+Volume = 10920.0387
	SHAKE stats (type/ave/delta) on step 1180000
	- 2 0.95698 4.62052e-06
	- 2 104.52 0.000379013
	----------------- Step 1180000 ----- CPU = 17923.9107 (sec) ----------------
	-TotEng = -3306.0023 KinEng = 622.8416 Temp = 288.6056
	-PotEng = -3928.8439 E_bond = 0.4119 E_angle = 2.5608
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.7017
	-E_coul = 27141.9566 E_long = -31778.4749 Press = -917.6684
	-Volume = 11096.3230
	+ 2 0.957032 7.59366e-06
	+ 2 104.52 0.000917025
	+---------------- Step 1180000 ----- CPU = 11207.3645 (sec) ----------------
	+TotEng = -3372.1013 KinEng = 651.3440 Temp = 301.8127
	+PotEng = -4023.4453 E_bond = 1.4052 E_angle = 2.1160
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.8601
	+E_coul = 26959.1009 E_long = -31751.9275 Press = 59.2900
	+Volume = 11066.6126
	SHAKE stats (type/ave/delta) on step 1185000
	- 2 0.956998 7.18642e-06
	- 2 104.52 0.000606802
	----------------- Step 1185000 ----- CPU = 17993.2387 (sec) ----------------
	-TotEng = -3299.6412 KinEng = 645.7567 Temp = 299.2238
	-PotEng = -3945.3980 E_bond = 2.0428 E_angle = 3.2063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4041
	-E_coul = 27053.4624 E_long = -31775.5136 Press = 869.6260
	-Volume = 10946.4782
	+ 2 0.956961 1.36851e-05
	+ 2 104.52 0.0013335
	+---------------- Step 1185000 ----- CPU = 11255.6692 (sec) ----------------
	+TotEng = -3317.1973 KinEng = 637.4704 Temp = 295.3841
	+PotEng = -3954.6677 E_bond = 0.3496 E_angle = 0.7534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.1258
	+E_coul = 27054.0114 E_long = -31746.9079 Press = -116.1790
	+Volume = 11028.7381
	SHAKE stats (type/ave/delta) on step 1190000
	- 2 0.957007 7.8014e-06
	- 2 104.52 0.000503106
	----------------- Step 1190000 ----- CPU = 18074.9736 (sec) ----------------
	-TotEng = -3328.7847 KinEng = 641.4708 Temp = 297.2378
	-PotEng = -3970.2555 E_bond = 1.1562 E_angle = 2.0518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3062
	-E_coul = 27054.0665 E_long = -31777.8361 Press = 99.1399
	-Volume = 10896.9526
	+ 2 0.95701 5.1605e-06
	+ 2 104.52 0.000415532
	+---------------- Step 1190000 ----- CPU = 11304.4784 (sec) ----------------
	+TotEng = -3295.3259 KinEng = 660.4940 Temp = 306.0525
	+PotEng = -3955.8198 E_bond = 1.3223 E_angle = 2.5837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4612
	+E_coul = 27086.9622 E_long = -31750.1493 Press = -993.6671
	+Volume = 10970.0784
	SHAKE stats (type/ave/delta) on step 1195000
	- 2 0.957028 6.73467e-06
	- 2 104.52 0.000615948
	----------------- Step 1195000 ----- CPU = 18161.3897 (sec) ----------------
	-TotEng = -3314.1908 KinEng = 656.1051 Temp = 304.0189
	-PotEng = -3970.2959 E_bond = 1.9234 E_angle = 1.1689
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1943
	-E_coul = 27101.4957 E_long = -31777.0781 Press = -390.4398
	-Volume = 10791.2750
	+ 2 0.956959 8.29341e-06
	+ 2 104.52 0.000566916
	+---------------- Step 1195000 ----- CPU = 11352.4284 (sec) ----------------
	+TotEng = -3335.9876 KinEng = 626.6940 Temp = 290.3907
	+PotEng = -3962.6816 E_bond = 1.1360 E_angle = 2.1837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5904
	+E_coul = 27039.7876 E_long = -31750.3793 Press = 272.1800
	+Volume = 10688.7919
	SHAKE stats (type/ave/delta) on step 1200000
	- 2 0.956973 5.65321e-06
	- 2 104.52 0.00045933
	----------------- Step 1200000 ----- CPU = 18228.6458 (sec) ----------------
	-TotEng = -3274.0099 KinEng = 647.0059 Temp = 299.8026
	-PotEng = -3921.0158 E_bond = 1.4259 E_angle = 1.5952
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.8061
	-E_coul = 27098.2704 E_long = -31779.1134 Press = 922.0343
	-Volume = 10720.7330
	+ 2 0.956984 6.50927e-06
	+ 2 104.52 0.000465515
	+---------------- Step 1200000 ----- CPU = 11400.7489 (sec) ----------------
	+TotEng = -3317.0459 KinEng = 655.0371 Temp = 303.5240
	+PotEng = -3972.0830 E_bond = 1.5728 E_angle = 2.2441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.9021
	+E_coul = 26997.6612 E_long = -31751.4632 Press = 521.6406
	+Volume = 11018.2020
	SHAKE stats (type/ave/delta) on step 1205000
	- 2 0.956979 4.47556e-06
	- 2 104.52 0.000359221
	----------------- Step 1205000 ----- CPU = 18318.6926 (sec) ----------------
	-TotEng = -3308.0947 KinEng = 647.6212 Temp = 300.0877
	-PotEng = -3955.7159 E_bond = 1.2981 E_angle = 1.1119
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6169
	-E_coul = 27086.6287 E_long = -31778.3714 Press = -140.9547
	-Volume = 10996.6452
	+ 2 0.957085 7.16349e-06
	+ 2 104.52 0.000885415
	+---------------- Step 1205000 ----- CPU = 11448.2825 (sec) ----------------
	+TotEng = -3304.8201 KinEng = 656.1966 Temp = 304.0613
	+PotEng = -3961.0167 E_bond = 1.5691 E_angle = 0.5964
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.9499
	+E_coul = 27056.6531 E_long = -31748.7852 Press = -820.6333
	+Volume = 11162.0074
	SHAKE stats (type/ave/delta) on step 1210000
	- 2 0.957009 1.60988e-05
	- 2 104.52 0.00116504
	----------------- Step 1210000 ----- CPU = 18396.8461 (sec) ----------------
	-TotEng = -3294.1623 KinEng = 668.0672 Temp = 309.5617
	-PotEng = -3962.2294 E_bond = 1.7379 E_angle = 0.3209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.3632
	-E_coul = 27058.0880 E_long = -31778.7394 Press = -11.5792
	-Volume = 11121.7055
	+ 2 0.956996 6.78825e-06
	+ 2 104.52 0.000702966
	+---------------- Step 1210000 ----- CPU = 11496.7899 (sec) ----------------
	+TotEng = -3282.7276 KinEng = 656.6493 Temp = 304.2710
	+PotEng = -3939.3769 E_bond = 1.2561 E_angle = 4.1062
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.2120
	+E_coul = 27071.3814 E_long = -31750.3326 Press = 104.6074
	+Volume = 10903.9445
	SHAKE stats (type/ave/delta) on step 1215000
	- 2 0.957043 5.3951e-06
	- 2 104.52 0.000480972
	----------------- Step 1215000 ----- CPU = 18474.7441 (sec) ----------------
	-TotEng = -3284.1280 KinEng = 649.5919 Temp = 301.0009
	-PotEng = -3933.7200 E_bond = 1.5967 E_angle = 1.1473
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.6511
	-E_coul = 27092.4046 E_long = -31777.5197 Press = 523.2894
	-Volume = 10724.4826
	+ 2 0.957061 4.1807e-06
	+ 2 104.52 0.000387886
	+---------------- Step 1215000 ----- CPU = 11544.6384 (sec) ----------------
	+TotEng = -3357.7243 KinEng = 633.2560 Temp = 293.4313
	+PotEng = -3990.9803 E_bond = 0.4823 E_angle = 2.1463
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9451
	+E_coul = 26973.6088 E_long = -31751.1627 Press = 483.5038
	+Volume = 10933.1109
	SHAKE stats (type/ave/delta) on step 1220000
	- 2 0.956989 5.21359e-06
	- 2 104.52 0.000419975
	----------------- Step 1220000 ----- CPU = 18557.3738 (sec) ----------------
	-TotEng = -3199.9082 KinEng = 648.3210 Temp = 300.4119
	-PotEng = -3848.2292 E_bond = 1.6076 E_angle = 0.6237
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7017
	-E_coul = 27224.7727 E_long = -31776.9348 Press = 351.7423
	-Volume = 10826.4309
	+ 2 0.957051 1.41242e-05
	+ 2 104.52 0.000920298
	+---------------- Step 1220000 ----- CPU = 11592.7180 (sec) ----------------
	+TotEng = -3255.4799 KinEng = 641.7280 Temp = 297.3570
	+PotEng = -3897.2079 E_bond = 1.3883 E_angle = 3.2882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 659.1989
	+E_coul = 27189.0557 E_long = -31750.1390 Press = -1594.7185
	+Volume = 11301.9795
	SHAKE stats (type/ave/delta) on step 1225000
	- 2 0.957005 9.76984e-06
	- 2 104.52 0.000719888
	----------------- Step 1225000 ----- CPU = 18619.7547 (sec) ----------------
	-TotEng = -3217.2355 KinEng = 651.2446 Temp = 301.7667
	-PotEng = -3868.4802 E_bond = 1.3248 E_angle = 0.7492
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.6238
	-E_coul = 27188.0048 E_long = -31775.1827 Press = 364.0167
	-Volume = 10985.9613
	+ 2 0.956963 4.5409e-06
	+ 2 104.52 0.000395432
	+---------------- Step 1225000 ----- CPU = 11640.0421 (sec) ----------------
	+TotEng = -3365.0861 KinEng = 636.0923 Temp = 294.7456
	+PotEng = -4001.1784 E_bond = 1.2799 E_angle = 0.7388
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8615
	+E_coul = 26980.3114 E_long = -31750.3701 Press = -154.0587
	+Volume = 11181.6769
	SHAKE stats (type/ave/delta) on step 1230000
	- 2 0.956995 7.32696e-06
	- 2 104.52 0.000634344
	----------------- Step 1230000 ----- CPU = 18698.5043 (sec) ----------------
	-TotEng = -3351.6433 KinEng = 612.5883 Temp = 283.8545
	-PotEng = -3964.2316 E_bond = 2.0270 E_angle = 1.9521
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6105
	-E_coul = 27042.7045 E_long = -31777.5257 Press = 300.6189
	-Volume = 10992.6664
	+ 2 0.957026 6.66636e-06
	+ 2 104.52 0.000524252
	+---------------- Step 1230000 ----- CPU = 11686.4215 (sec) ----------------
	+TotEng = -3310.0127 KinEng = 643.6517 Temp = 298.2484
	+PotEng = -3953.6644 E_bond = 2.0536 E_angle = 1.2718
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3508
	+E_coul = 27041.5413 E_long = -31751.8819 Press = 143.3935
	+Volume = 10906.6468
	SHAKE stats (type/ave/delta) on step 1235000
	- 2 0.957017 6.7392e-06
	- 2 104.52 0.00042494
	----------------- Step 1235000 ----- CPU = 18784.2382 (sec) ----------------
	-TotEng = -3339.5163 KinEng = 604.6574 Temp = 280.1796
	-PotEng = -3944.1737 E_bond = 2.5009 E_angle = 2.1560
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3366
	-E_coul = 27066.0386 E_long = -31776.2057 Press = 9.3084
	-Volume = 10997.9721
	+ 2 0.956986 3.97912e-06
	+ 2 104.52 0.000425625
	+---------------- Step 1235000 ----- CPU = 11734.0442 (sec) ----------------
	+TotEng = -3258.7947 KinEng = 644.2590 Temp = 298.5297
	+PotEng = -3903.0537 E_bond = 1.0599 E_angle = 0.8199
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.8089
	+E_coul = 27113.4748 E_long = -31749.2171 Press = 504.9685
	+Volume = 10817.8543
	SHAKE stats (type/ave/delta) on step 1240000
	- 2 0.957035 1.14566e-05
	- 2 104.52 0.000781189
	----------------- Step 1240000 ----- CPU = 18872.4382 (sec) ----------------
	-TotEng = -3310.2213 KinEng = 621.0035 Temp = 287.7539
	-PotEng = -3931.2248 E_bond = 1.9960 E_angle = 1.2494
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.5961
	-E_coul = 27061.8094 E_long = -31777.8757 Press = 665.4123
	-Volume = 11051.8864
	+ 2 0.95696 4.62146e-06
	+ 2 104.52 0.000474269
	+---------------- Step 1240000 ----- CPU = 11783.1323 (sec) ----------------
	+TotEng = -3321.9352 KinEng = 632.6850 Temp = 293.1667
	+PotEng = -3954.6202 E_bond = 0.4570 E_angle = 2.1397
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3594
	+E_coul = 27028.5207 E_long = -31747.0969 Press = 52.2031
	+Volume = 11157.3839
	SHAKE stats (type/ave/delta) on step 1245000
	- 2 0.957018 4.72952e-06
	- 2 104.52 0.000359372
	----------------- Step 1245000 ----- CPU = 18951.6160 (sec) ----------------
	-TotEng = -3281.6812 KinEng = 636.0562 Temp = 294.7288
	-PotEng = -3917.7374 E_bond = 1.3392 E_angle = 1.2514
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 686.3049
	-E_coul = 27170.4468 E_long = -31777.0796 Press = -1198.2937
	-Volume = 11026.3794
	+ 2 0.95694 4.88043e-06
	+ 2 104.52 0.000442675
	+---------------- Step 1245000 ----- CPU = 11831.7909 (sec) ----------------
	+TotEng = -3285.1872 KinEng = 638.2041 Temp = 295.7241
	+PotEng = -3923.3913 E_bond = 2.7401 E_angle = 1.3147
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 815.5326
	+E_coul = 27006.5758 E_long = -31749.5544 Press = 2157.7216
	+Volume = 10792.4832
	SHAKE stats (type/ave/delta) on step 1250000
	- 2 0.956976 1.64652e-05
	- 2 104.52 0.00113765
	----------------- Step 1250000 ----- CPU = 19036.9565 (sec) ----------------
	-TotEng = -3277.0099 KinEng = 614.2103 Temp = 284.6061
	-PotEng = -3891.2202 E_bond = 2.3067 E_angle = 1.5721
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3630
	-E_coul = 27122.8094 E_long = -31779.2715 Press = 1055.1147
	-Volume = 10906.8203
	+ 2 0.957017 6.02504e-06
	+ 2 104.52 0.000754389
	+---------------- Step 1250000 ----- CPU = 11880.2559 (sec) ----------------
	+TotEng = -3259.9410 KinEng = 683.3175 Temp = 316.6283
	+PotEng = -3943.2585 E_bond = 1.8828 E_angle = 1.9251
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9820
	+E_coul = 27107.0628 E_long = -31749.1111 Press = -1276.7644
	+Volume = 11256.7024
	SHAKE stats (type/ave/delta) on step 1255000
	- 2 0.956976 5.0749e-06
	- 2 104.52 0.000429086
	----------------- Step 1255000 ----- CPU = 19118.8024 (sec) ----------------
	-TotEng = -3314.5994 KinEng = 631.2101 Temp = 292.4833
	-PotEng = -3945.8095 E_bond = 2.9839 E_angle = 1.9866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.8963
	-E_coul = 27049.8452 E_long = -31775.5215 Press = 704.9196
	-Volume = 11020.8929
	+ 2 0.956944 5.73221e-06
	+ 2 104.52 0.000512162
	+---------------- Step 1255000 ----- CPU = 11925.9094 (sec) ----------------
	+TotEng = -3322.7220 KinEng = 598.0668 Temp = 277.1257
	+PotEng = -3920.7888 E_bond = 0.8264 E_angle = 0.9598
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.7954
	+E_coul = 27034.0303 E_long = -31749.4006 Press = 1195.7538
	+Volume = 10961.1943
	SHAKE stats (type/ave/delta) on step 1260000
	- 2 0.957035 6.92241e-06
	- 2 104.52 0.000586945
	----------------- Step 1260000 ----- CPU = 19204.3703 (sec) ----------------
	-TotEng = -3285.7007 KinEng = 664.2414 Temp = 307.7890
	-PotEng = -3949.9421 E_bond = 2.6541 E_angle = 1.1814
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5653
	-E_coul = 27082.1945 E_long = -31780.5374 Press = 309.5139
	-Volume = 10708.5645
	+ 2 0.95701 4.57533e-06
	+ 2 104.52 0.000425509
	+---------------- Step 1260000 ----- CPU = 11971.4215 (sec) ----------------
	+TotEng = -3301.1590 KinEng = 639.7193 Temp = 296.4262
	+PotEng = -3940.8783 E_bond = 0.8955 E_angle = 1.3816
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.3087
	+E_coul = 27058.7858 E_long = -31749.2500 Press = -359.7052
	+Volume = 11371.4725
	SHAKE stats (type/ave/delta) on step 1265000
	- 2 0.957006 1.03946e-05
	- 2 104.52 0.000702051
	----------------- Step 1265000 ----- CPU = 19271.7088 (sec) ----------------
	-TotEng = -3329.4148 KinEng = 642.5264 Temp = 297.7269
	-PotEng = -3971.9411 E_bond = 2.0170 E_angle = 1.4960
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.8434
	-E_coul = 27034.2522 E_long = -31780.5497 Press = 616.3274
	-Volume = 10874.9939
	+ 2 0.957038 5.37716e-06
	+ 2 104.52 0.000444214
	+---------------- Step 1265000 ----- CPU = 12015.5920 (sec) ----------------
	+TotEng = -3343.2203 KinEng = 610.4658 Temp = 282.8710
	+PotEng = -3953.6862 E_bond = 0.9407 E_angle = 0.3804
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7994
	+E_coul = 27066.4719 E_long = -31752.2784 Press = -247.0877
	+Volume = 11038.4773
	SHAKE stats (type/ave/delta) on step 1270000
	- 2 0.956979 5.3085e-06
	- 2 104.52 0.000393619
	----------------- Step 1270000 ----- CPU = 19342.7693 (sec) ----------------
	-TotEng = -3301.7801 KinEng = 672.0425 Temp = 311.4038
	-PotEng = -3973.8226 E_bond = 1.3581 E_angle = 2.1226
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0798
	-E_coul = 27018.0267 E_long = -31775.4098 Press = 316.1581
	-Volume = 11111.8679
	+ 2 0.957036 5.30035e-06
	+ 2 104.52 0.000432439
	+---------------- Step 1270000 ----- CPU = 12059.8104 (sec) ----------------
	+TotEng = -3251.6893 KinEng = 659.4576 Temp = 305.5723
	+PotEng = -3911.1469 E_bond = 1.7457 E_angle = 0.8366
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3916
	+E_coul = 27100.5383 E_long = -31746.6591 Press = -29.8757
	+Volume = 11042.6669
	SHAKE stats (type/ave/delta) on step 1275000
	- 2 0.956958 9.41844e-06
	- 2 104.52 0.000886032
	----------------- Step 1275000 ----- CPU = 19426.1414 (sec) ----------------
	-TotEng = -3363.3773 KinEng = 668.6537 Temp = 309.8335
	-PotEng = -4032.0310 E_bond = 0.8389 E_angle = 1.4900
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.0113
	-E_coul = 26969.4933 E_long = -31777.8644 Press = 195.8833
	-Volume = 10849.9342
	+ 2 0.956996 1.08694e-05
	+ 2 104.52 0.00150776
	+---------------- Step 1275000 ----- CPU = 12104.7518 (sec) ----------------
	+TotEng = -3338.1934 KinEng = 651.4811 Temp = 301.8763
	+PotEng = -3989.6745 E_bond = 1.7297 E_angle = 1.6342
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.2290
	+E_coul = 26993.0450 E_long = -31751.3125 Press = 304.9711
	+Volume = 10948.6278
	SHAKE stats (type/ave/delta) on step 1280000
	- 2 0.957026 9.69516e-06
	- 2 104.52 0.000735339
	----------------- Step 1280000 ----- CPU = 19503.2083 (sec) ----------------
	-TotEng = -3298.5728 KinEng = 630.8016 Temp = 292.2940
	-PotEng = -3929.3744 E_bond = 1.2893 E_angle = 1.4895
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.1183
	-E_coul = 27076.8966 E_long = -31779.1681 Press = 404.4133
	-Volume = 11031.6108
	+ 2 0.957037 6.61675e-06
	+ 2 104.52 0.000608636
	+---------------- Step 1280000 ----- CPU = 12152.3509 (sec) ----------------
	+TotEng = -3326.3050 KinEng = 653.0028 Temp = 302.5814
	+PotEng = -3979.3078 E_bond = 0.1847 E_angle = 2.4527
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7021
	+E_coul = 27017.6755 E_long = -31749.3228 Press = -66.5233
	+Volume = 10976.7046
	SHAKE stats (type/ave/delta) on step 1285000
	- 2 0.957061 7.39918e-06
	- 2 104.52 0.000843903
	----------------- Step 1285000 ----- CPU = 19566.2339 (sec) ----------------
	-TotEng = -3352.8843 KinEng = 629.8271 Temp = 291.8425
	-PotEng = -3982.7114 E_bond = 0.8563 E_angle = 2.3585
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.4748
	-E_coul = 27064.4703 E_long = -31778.8714 Press = -401.7517
	-Volume = 10775.2419
	+ 2 0.957029 8.66155e-06
	+ 2 104.52 0.000706229
	+---------------- Step 1285000 ----- CPU = 12200.4934 (sec) ----------------
	+TotEng = -3319.1122 KinEng = 649.1125 Temp = 300.7787
	+PotEng = -3968.2248 E_bond = 3.4179 E_angle = 3.9623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.3833
	+E_coul = 27020.0287 E_long = -31749.0169 Press = 443.4767
	+Volume = 10819.8678
	SHAKE stats (type/ave/delta) on step 1290000
	- 2 0.957001 6.97869e-06
	- 2 104.52 0.000434787
	----------------- Step 1290000 ----- CPU = 19638.9956 (sec) ----------------
	-TotEng = -3321.4999 KinEng = 650.5350 Temp = 301.4379
	-PotEng = -3972.0349 E_bond = 1.4935 E_angle = 0.6509
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.1258
	-E_coul = 27039.8775 E_long = -31779.1825 Press = 198.0743
	-Volume = 10938.3497
	+ 2 0.956993 5.46954e-06
	+ 2 104.52 0.000460244
	+---------------- Step 1290000 ----- CPU = 12248.9783 (sec) ----------------
	+TotEng = -3281.0973 KinEng = 664.1013 Temp = 307.7241
	+PotEng = -3945.1987 E_bond = 1.4381 E_angle = 2.3472
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2821
	+E_coul = 27058.7679 E_long = -31747.0339 Press = 51.8457
	+Volume = 10906.5445
	SHAKE stats (type/ave/delta) on step 1295000
	- 2 0.956973 4.95558e-06
	- 2 104.52 0.000419218
	----------------- Step 1295000 ----- CPU = 19726.2208 (sec) ----------------
	-TotEng = -3310.4760 KinEng = 640.2206 Temp = 296.6585
	-PotEng = -3950.6967 E_bond = 1.4063 E_angle = 0.7616
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.9913
	-E_coul = 27059.0540 E_long = -31780.9099 Press = 207.0384
	-Volume = 11144.5024
	+ 2 0.956983 8.85868e-06
	+ 2 104.52 0.000633305
	+---------------- Step 1295000 ----- CPU = 12296.0544 (sec) ----------------
	+TotEng = -3261.3624 KinEng = 636.1093 Temp = 294.7535
	+PotEng = -3897.4717 E_bond = 2.0511 E_angle = 1.8284
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.0610
	+E_coul = 27088.7022 E_long = -31748.1144 Press = 234.6563
	+Volume = 11071.1634
	SHAKE stats (type/ave/delta) on step 1300000
	- 2 0.956999 1.07536e-05
	- 2 104.52 0.000897426
	----------------- Step 1300000 ----- CPU = 19802.1533 (sec) ----------------
	-TotEng = -3341.7492 KinEng = 659.7174 Temp = 305.6927
	-PotEng = -4001.4665 E_bond = 0.8383 E_angle = 0.6777
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4815
	-E_coul = 27011.8945 E_long = -31778.3586 Press = -131.8356
	-Volume = 11078.7730
	+ 2 0.957037 4.23642e-06
	+ 2 104.52 0.000436968
	+---------------- Step 1300000 ----- CPU = 12344.3351 (sec) ----------------
	+TotEng = -3316.9083 KinEng = 627.1995 Temp = 290.6249
	+PotEng = -3944.1078 E_bond = 1.0020 E_angle = 1.6467
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9330
	+E_coul = 27080.7455 E_long = -31750.4351 Press = 28.9985
	+Volume = 10687.2292
	SHAKE stats (type/ave/delta) on step 1305000
	- 2 0.956966 7.57349e-06
	- 2 104.52 0.000645196
	----------------- Step 1305000 ----- CPU = 19890.1363 (sec) ----------------
	-TotEng = -3354.3136 KinEng = 650.2690 Temp = 301.3146
	-PotEng = -4004.5826 E_bond = 1.6239 E_angle = 1.7256
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4212
	-E_coul = 27014.6958 E_long = -31779.0491 Press = -239.0351
	-Volume = 10931.7368
	+ 2 0.957025 8.73389e-06
	+ 2 104.52 0.000523504
	+---------------- Step 1305000 ----- CPU = 12393.7075 (sec) ----------------
	+TotEng = -3258.3101 KinEng = 672.4407 Temp = 311.5883
	+PotEng = -3930.7508 E_bond = 3.4825 E_angle = 1.3569
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.7914
	+E_coul = 27047.0490 E_long = -31748.4306 Press = 1094.9925
	+Volume = 10826.1367
	SHAKE stats (type/ave/delta) on step 1310000
	- 2 0.95704 1.14254e-05
	- 2 104.52 0.00160632
	----------------- Step 1310000 ----- CPU = 19975.0947 (sec) ----------------
	-TotEng = -3262.0088 KinEng = 660.0662 Temp = 305.8543
	-PotEng = -3922.0750 E_bond = 0.6475 E_angle = 0.6389
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.1074
	-E_coul = 27121.5452 E_long = -31780.0139 Press = -332.9019
	-Volume = 11230.6941
	+ 2 0.957019 5.45085e-06
	+ 2 104.52 0.000385284
	+---------------- Step 1310000 ----- CPU = 12440.4190 (sec) ----------------
	+TotEng = -3303.7165 KinEng = 644.3432 Temp = 298.5688
	+PotEng = -3948.0597 E_bond = 0.3734 E_angle = 4.2071
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1059
	+E_coul = 27052.8952 E_long = -31748.6414 Press = -117.1491
	+Volume = 11182.4002
	SHAKE stats (type/ave/delta) on step 1315000
	- 2 0.956957 1.01071e-05
	- 2 104.52 0.000686048
	----------------- Step 1315000 ----- CPU = 20068.1976 (sec) ----------------
	-TotEng = -3302.2000 KinEng = 662.7274 Temp = 307.0874
	-PotEng = -3964.9274 E_bond = 0.6258 E_angle = 0.7063
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.1350
	-E_coul = 27091.8865 E_long = -31777.2810 Press = -412.4666
	-Volume = 10888.6491
	+ 2 0.956987 6.34973e-06
	+ 2 104.52 0.000666287
	+---------------- Step 1315000 ----- CPU = 12487.8617 (sec) ----------------
	+TotEng = -3281.4033 KinEng = 691.0059 Temp = 320.1908
	+PotEng = -3972.4091 E_bond = 0.2597 E_angle = 2.4057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.7140
	+E_coul = 27083.5512 E_long = -31752.3397 Press = -553.4778
	+Volume = 10683.2183
	SHAKE stats (type/ave/delta) on step 1320000
	- 2 0.956983 8.37412e-06
	- 2 104.52 0.000738638
	----------------- Step 1320000 ----- CPU = 20145.2857 (sec) ----------------
	-TotEng = -3277.0617 KinEng = 642.5276 Temp = 297.7275
	-PotEng = -3919.5893 E_bond = 0.7480 E_angle = 0.9400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3490
	-E_coul = 27144.5582 E_long = -31778.1843 Press = -355.8482
	-Volume = 10943.4723
	+ 2 0.956996 8.44592e-06
	+ 2 104.52 0.000813971
	+---------------- Step 1320000 ----- CPU = 12535.5655 (sec) ----------------
	+TotEng = -3326.0491 KinEng = 625.0307 Temp = 289.6199
	+PotEng = -3951.0797 E_bond = 0.4896 E_angle = 1.0179
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3623
	+E_coul = 27069.9298 E_long = -31748.8793 Press = -253.3660
	+Volume = 10832.6919
	SHAKE stats (type/ave/delta) on step 1325000
	- 2 0.956989 5.72322e-06
	- 2 104.52 0.000422744
	----------------- Step 1325000 ----- CPU = 20238.8564 (sec) ----------------
	-TotEng = -3330.4794 KinEng = 625.3888 Temp = 289.7859
	-PotEng = -3955.8682 E_bond = 0.5229 E_angle = 1.0541
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.7330
	-E_coul = 27045.4554 E_long = -31776.6336 Press = 719.1988
	-Volume = 10965.4607
	+ 2 0.957023 8.05827e-06
	+ 2 104.52 0.000442147
	+---------------- Step 1325000 ----- CPU = 12582.3759 (sec) ----------------
	+TotEng = -3320.2129 KinEng = 629.4258 Temp = 291.6565
	+PotEng = -3949.6387 E_bond = 0.7271 E_angle = 1.2776
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.1749
	+E_coul = 27102.6260 E_long = -31749.4443 Press = -787.7392
	+Volume = 10899.8909
	SHAKE stats (type/ave/delta) on step 1330000
	- 2 0.957049 5.60489e-06
	- 2 104.52 0.000486643
	----------------- Step 1330000 ----- CPU = 20330.7301 (sec) ----------------
	-TotEng = -3334.2805 KinEng = 604.6417 Temp = 280.1723
	-PotEng = -3938.9223 E_bond = 1.4919 E_angle = 1.5990
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.6816
	-E_coul = 27051.1007 E_long = -31777.7955 Press = 835.5853
	-Volume = 10926.9311
	+ 2 0.956998 1.3782e-05
	+ 2 104.52 0.00152939
	+---------------- Step 1330000 ----- CPU = 12631.0310 (sec) ----------------
	+TotEng = -3197.2413 KinEng = 668.1329 Temp = 309.5922
	+PotEng = -3865.3742 E_bond = 1.0343 E_angle = 2.0556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.1184
	+E_coul = 27145.7380 E_long = -31750.3206 Press = 835.7960
	+Volume = 10836.2199
	SHAKE stats (type/ave/delta) on step 1335000
	- 2 0.956983 5.02413e-06
	- 2 104.52 0.000453914
	----------------- Step 1335000 ----- CPU = 20406.8045 (sec) ----------------
	-TotEng = -3315.9380 KinEng = 680.0055 Temp = 315.0936
	-PotEng = -3995.9434 E_bond = 0.6809 E_angle = 2.7212
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.0148
	-E_coul = 26952.8596 E_long = -31778.2199 Press = 1850.0922
	-Volume = 10742.0782
	+ 2 0.957009 5.90827e-06
	+ 2 104.52 0.00066131
	+---------------- Step 1335000 ----- CPU = 12679.2959 (sec) ----------------
	+TotEng = -3287.3761 KinEng = 661.6714 Temp = 306.5981
	+PotEng = -3949.0475 E_bond = 0.6744 E_angle = 2.1128
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.8723
	+E_coul = 27044.5897 E_long = -31749.2967 Press = 140.2236
	+Volume = 10955.3027
	SHAKE stats (type/ave/delta) on step 1340000
	- 2 0.957041 7.40823e-06
	- 2 104.52 0.000564372
	----------------- Step 1340000 ----- CPU = 20481.7263 (sec) ----------------
	-TotEng = -3297.5036 KinEng = 651.0128 Temp = 301.6592
	-PotEng = -3948.5164 E_bond = 0.0934 E_angle = 1.0011
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.7424
	-E_coul = 27089.3874 E_long = -31778.7408 Press = -363.7785
	-Volume = 11234.7941
	+ 2 0.956998 4.46734e-06
	+ 2 104.52 0.000399413
	+---------------- Step 1340000 ----- CPU = 12726.6589 (sec) ----------------
	+TotEng = -3282.4332 KinEng = 645.4671 Temp = 299.0896
	+PotEng = -3927.9003 E_bond = 0.4355 E_angle = 1.7185
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.6453
	+E_coul = 27043.7565 E_long = -31746.4561 Press = 930.0643
	+Volume = 10955.1647
	SHAKE stats (type/ave/delta) on step 1345000
	- 2 0.957076 8.15725e-06
	- 2 104.52 0.000537353
	----------------- Step 1345000 ----- CPU = 20558.2483 (sec) ----------------
	-TotEng = -3320.6854 KinEng = 631.4445 Temp = 292.5919
	-PotEng = -3952.1300 E_bond = 1.2046 E_angle = 1.7833
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.7100
	-E_coul = 27022.5038 E_long = -31777.3316 Press = 688.7088
	-Volume = 11181.3941
	+ 2 0.957032 5.74289e-06
	+ 2 104.52 0.000572858
	+---------------- Step 1345000 ----- CPU = 12775.4008 (sec) ----------------
	+TotEng = -3268.3022 KinEng = 664.4257 Temp = 307.8744
	+PotEng = -3932.7279 E_bond = 0.7676 E_angle = 0.7714
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5113
	+E_coul = 27053.8026 E_long = -31748.5807 Press = 713.3397
	+Volume = 10870.4217
	SHAKE stats (type/ave/delta) on step 1350000
	- 2 0.957035 6.30215e-06
	- 2 104.52 0.000699123
	----------------- Step 1350000 ----- CPU = 20630.8359 (sec) ----------------
	-TotEng = -3308.7462 KinEng = 626.1981 Temp = 290.1609
	-PotEng = -3934.9443 E_bond = 1.8371 E_angle = 1.3127
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0791
	-E_coul = 27131.6561 E_long = -31779.8293 Press = -752.8979
	-Volume = 11128.7404
	+ 2 0.957015 1.057e-05
	+ 2 104.52 0.00131278
	+---------------- Step 1350000 ----- CPU = 12823.6363 (sec) ----------------
	+TotEng = -3297.7468 KinEng = 659.1621 Temp = 305.4354
	+PotEng = -3956.9089 E_bond = 1.3216 E_angle = 1.0441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0076
	+E_coul = 27036.9486 E_long = -31749.2309 Press = 68.3715
	+Volume = 10987.2411
	SHAKE stats (type/ave/delta) on step 1355000
	- 2 0.956964 3.9744e-06
	- 2 104.52 0.000409645
	----------------- Step 1355000 ----- CPU = 20704.9306 (sec) ----------------
	-TotEng = -3319.7792 KinEng = 658.7957 Temp = 305.2656
	-PotEng = -3978.5749 E_bond = 1.4559 E_angle = 1.4849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.6843
	-E_coul = 27033.0521 E_long = -31778.2521 Press = 199.1106
	-Volume = 10942.1382
	+ 2 0.957021 6.52641e-06
	+ 2 104.52 0.000556518
	+---------------- Step 1355000 ----- CPU = 12871.6262 (sec) ----------------
	+TotEng = -3254.2578 KinEng = 670.3333 Temp = 310.6118
	+PotEng = -3924.5911 E_bond = 1.3447 E_angle = 2.7018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.2674
	+E_coul = 27009.5046 E_long = -31746.4097 Press = 1026.5810
	+Volume = 11306.7495
	SHAKE stats (type/ave/delta) on step 1360000
	- 2 0.956963 7.14905e-06
	- 2 104.52 0.000595199
	----------------- Step 1360000 ----- CPU = 20778.5084 (sec) ----------------
	-TotEng = -3256.5470 KinEng = 676.9979 Temp = 313.7000
	-PotEng = -3933.5449 E_bond = 1.8403 E_angle = 0.6920
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.7981
	-E_coul = 27105.0027 E_long = -31779.8780 Press = 546.4159
	-Volume = 10715.8167
	+ 2 0.956983 7.37077e-06
	+ 2 104.52 0.000632053
	+---------------- Step 1360000 ----- CPU = 12920.2908 (sec) ----------------
	+TotEng = -3290.7086 KinEng = 627.2842 Temp = 290.6642
	+PotEng = -3917.9928 E_bond = 0.5730 E_angle = 1.7904
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.6058
	+E_coul = 27081.9153 E_long = -31746.8773 Press = 372.4716
	+Volume = 10943.1142
	SHAKE stats (type/ave/delta) on step 1365000
	- 2 0.957024 1.4921e-05
	- 2 104.52 0.00163427
	----------------- Step 1365000 ----- CPU = 20853.2117 (sec) ----------------
	-TotEng = -3293.0694 KinEng = 629.8834 Temp = 291.8685
	-PotEng = -3922.9527 E_bond = 1.4070 E_angle = 2.6170
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4136
	-E_coul = 27124.5288 E_long = -31775.9191 Press = -44.2977
	-Volume = 10873.1960
	+ 2 0.956951 8.49816e-06
	+ 2 104.52 0.000560437
	+---------------- Step 1365000 ----- CPU = 12969.1169 (sec) ----------------
	+TotEng = -3365.2507 KinEng = 646.1777 Temp = 299.4188
	+PotEng = -4011.4284 E_bond = 1.1696 E_angle = 2.0133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6075
	+E_coul = 26939.4381 E_long = -31749.6568 Press = 718.7840
	+Volume = 10670.0230
	SHAKE stats (type/ave/delta) on step 1370000
	- 2 0.957026 9.79919e-06
	- 2 104.52 0.000773351
	----------------- Step 1370000 ----- CPU = 20917.8798 (sec) ----------------
	-TotEng = -3308.2779 KinEng = 619.2408 Temp = 286.9371
	-PotEng = -3927.5187 E_bond = 0.8759 E_angle = 1.1676
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.6835
	-E_coul = 27123.0957 E_long = -31779.3414 Press = -113.5020
	-Volume = 11000.1192
	+ 2 0.956994 8.62122e-06
	+ 2 104.52 0.000632004
	+---------------- Step 1370000 ----- CPU = 13018.1202 (sec) ----------------
	+TotEng = -3300.3484 KinEng = 630.0056 Temp = 291.9252
	+PotEng = -3930.3541 E_bond = 0.5396 E_angle = 1.0367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9088
	+E_coul = 27088.1187 E_long = -31751.9578 Press = 151.5372
	+Volume = 10906.7120
	SHAKE stats (type/ave/delta) on step 1375000
	- 2 0.956969 8.89552e-06
	- 2 104.52 0.000558523
	----------------- Step 1375000 ----- CPU = 20992.5202 (sec) ----------------
	-TotEng = -3259.2810 KinEng = 626.7517 Temp = 290.4174
	-PotEng = -3886.0327 E_bond = 1.6942 E_angle = 1.1068
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7064
	-E_coul = 27131.1397 E_long = -31771.6797 Press = 673.9235
	-Volume = 11007.9729
	+ 2 0.956982 1.15041e-05
	+ 2 104.52 0.000943201
	+---------------- Step 1375000 ----- CPU = 13066.4797 (sec) ----------------
	+TotEng = -3332.7540 KinEng = 642.8612 Temp = 297.8821
	+PotEng = -3975.6153 E_bond = 1.0024 E_angle = 2.3956
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.9437
	+E_coul = 26989.2911 E_long = -31752.2481 Press = 556.4950
	+Volume = 10883.4704
	SHAKE stats (type/ave/delta) on step 1380000
	- 2 0.957029 5.89316e-06
	- 2 104.52 0.000503975
	----------------- Step 1380000 ----- CPU = 21049.8444 (sec) ----------------
	-TotEng = -3332.2681 KinEng = 625.0822 Temp = 289.6438
	-PotEng = -3957.3503 E_bond = 0.5978 E_angle = 1.8972
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.8653
	-E_coul = 27017.8138 E_long = -31779.5245 Press = 1477.4059
	-Volume = 10837.3874
	+ 2 0.956988 5.99396e-06
	+ 2 104.52 0.000439259
	+---------------- Step 1380000 ----- CPU = 13111.7741 (sec) ----------------
	+TotEng = -3308.6774 KinEng = 625.5606 Temp = 289.8655
	+PotEng = -3934.2379 E_bond = 0.5501 E_angle = 1.7792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.9271
	+E_coul = 27044.5683 E_long = -31749.0627 Press = 934.2878
	+Volume = 10947.4042
	SHAKE stats (type/ave/delta) on step 1385000
	- 2 0.95696 1.17221e-05
	- 2 104.52 0.00111605
	----------------- Step 1385000 ----- CPU = 21134.2581 (sec) ----------------
	-TotEng = -3267.4407 KinEng = 659.9039 Temp = 305.7791
	-PotEng = -3927.3446 E_bond = 1.1503 E_angle = 1.3396
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1449
	-E_coul = 27141.4556 E_long = -31775.4349 Press = -626.1445
	-Volume = 10901.4148
	+ 2 0.957007 1.03743e-05
	+ 2 104.52 0.000636051
	+---------------- Step 1385000 ----- CPU = 13156.8334 (sec) ----------------
	+TotEng = -3277.7295 KinEng = 648.3262 Temp = 300.4144
	+PotEng = -3926.0558 E_bond = 0.8537 E_angle = 2.1183
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9716
	+E_coul = 27121.1043 E_long = -31750.1037 Press = -965.8407
	+Volume = 11049.4549
	SHAKE stats (type/ave/delta) on step 1390000
	- 2 0.957005 7.65642e-06
	- 2 104.52 0.000635988
	----------------- Step 1390000 ----- CPU = 21212.5256 (sec) ----------------
	-TotEng = -3309.4721 KinEng = 671.3369 Temp = 311.0768
	-PotEng = -3980.8090 E_bond = 1.8213 E_angle = 1.2284
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.0733
	-E_coul = 27016.1941 E_long = -31780.1260 Press = 966.0559
	-Volume = 10772.8237
	+ 2 0.957 1.10418e-05
	+ 2 104.52 0.000730366
	+---------------- Step 1390000 ----- CPU = 13201.8393 (sec) ----------------
	+TotEng = -3322.3982 KinEng = 653.3937 Temp = 302.7625
	+PotEng = -3975.7919 E_bond = 0.8424 E_angle = 1.7367
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.1495
	+E_coul = 26968.4730 E_long = -31746.9935 Press = 1043.2794
	+Volume = 10891.8476
	SHAKE stats (type/ave/delta) on step 1395000
	- 2 0.95698 1.77368e-05
	- 2 104.52 0.00106774
	----------------- Step 1395000 ----- CPU = 21290.1447 (sec) ----------------
	-TotEng = -3306.9229 KinEng = 643.5961 Temp = 298.2226
	-PotEng = -3950.5190 E_bond = 0.7419 E_angle = 1.6883
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.7226
	-E_coul = 27070.9812 E_long = -31775.6531 Press = 43.4200
	-Volume = 11088.2818
	+ 2 0.956949 6.05019e-06
	+ 2 104.52 0.000505654
	+---------------- Step 1395000 ----- CPU = 13247.6635 (sec) ----------------
	+TotEng = -3314.0741 KinEng = 660.4304 Temp = 306.0231
	+PotEng = -3974.5045 E_bond = 0.1936 E_angle = 0.5268
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.0354
	+E_coul = 27003.3570 E_long = -31750.6173 Press = -209.5808
	+Volume = 11421.9651
	SHAKE stats (type/ave/delta) on step 1400000
	- 2 0.956965 1.30461e-05
	- 2 104.52 0.00115277
	----------------- Step 1400000 ----- CPU = 21358.2992 (sec) ----------------
	-TotEng = -3335.5235 KinEng = 632.7002 Temp = 293.1737
	-PotEng = -3968.2236 E_bond = 0.7474 E_angle = 1.1781
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.4661
	-E_coul = 27050.9009 E_long = -31780.5162 Press = -64.1408
	-Volume = 11025.8693
	+ 2 0.957023 4.84885e-06
	+ 2 104.52 0.00036711
	+---------------- Step 1400000 ----- CPU = 13293.2615 (sec) ----------------
	+TotEng = -3390.2918 KinEng = 628.5281 Temp = 291.2405
	+PotEng = -4018.8198 E_bond = 0.4632 E_angle = 1.8529
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.5939
	+E_coul = 26932.4826 E_long = -31747.2124 Press = 276.7268
	+Volume = 11034.1759
	SHAKE stats (type/ave/delta) on step 1405000
	- 2 0.956948 7.38812e-06
	- 2 104.52 0.000846899
	----------------- Step 1405000 ----- CPU = 21441.0569 (sec) ----------------
	-TotEng = -3311.6618 KinEng = 675.3991 Temp = 312.9591
	-PotEng = -3987.0609 E_bond = 1.5103 E_angle = 0.9833
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.4807
	-E_coul = 27037.7460 E_long = -31776.7812 Press = 47.5716
	-Volume = 10805.3997
	+ 2 0.956996 1.04516e-05
	+ 2 104.52 0.000968104
	+---------------- Step 1405000 ----- CPU = 13342.4418 (sec) ----------------
	+TotEng = -3349.0659 KinEng = 642.9319 Temp = 297.9148
	+PotEng = -3991.9978 E_bond = 0.7536 E_angle = 1.1108
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.4532
	+E_coul = 26986.8574 E_long = -31749.1728 Press = -66.9259
	+Volume = 11109.7193
	SHAKE stats (type/ave/delta) on step 1410000
	- 2 0.956955 8.34228e-06
	- 2 104.52 0.000593656
	----------------- Step 1410000 ----- CPU = 21529.4132 (sec) ----------------
	-TotEng = -3213.5544 KinEng = 657.0603 Temp = 304.4615
	-PotEng = -3870.6147 E_bond = 2.7162 E_angle = 2.3896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.1325
	-E_coul = 27157.1344 E_long = -31776.9874 Press = 429.1131
	-Volume = 11021.7584
	+ 2 0.957004 8.00891e-06
	+ 2 104.52 0.000517934
	+---------------- Step 1410000 ----- CPU = 13390.2105 (sec) ----------------
	+TotEng = -3311.4182 KinEng = 627.7645 Temp = 290.8867
	+PotEng = -3939.1827 E_bond = 0.2864 E_angle = 1.6418
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.3566
	+E_coul = 27058.1325 E_long = -31748.6001 Press = 179.0110
	+Volume = 11025.0193
	SHAKE stats (type/ave/delta) on step 1415000
	- 2 0.956991 4.65468e-06
	- 2 104.52 0.000441267
	----------------- Step 1415000 ----- CPU = 21600.6762 (sec) ----------------
	-TotEng = -3318.5567 KinEng = 617.9026 Temp = 286.3170
	-PotEng = -3936.4593 E_bond = 0.9828 E_angle = 2.5550
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.5781
	-E_coul = 27108.5983 E_long = -31781.1735 Press = -92.9953
	-Volume = 10811.6062
	+ 2 0.957006 6.74794e-06
	+ 2 104.52 0.000586623
	+---------------- Step 1415000 ----- CPU = 13438.5822 (sec) ----------------
	+TotEng = -3333.3735 KinEng = 649.9429 Temp = 301.1635
	+PotEng = -3983.3163 E_bond = 1.2467 E_angle = 1.9237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.1999
	+E_coul = 26983.4867 E_long = -31750.1734 Press = 345.5324
	+Volume = 11048.8615
	SHAKE stats (type/ave/delta) on step 1420000
	- 2 0.957067 6.93062e-06
	- 2 104.52 0.000594993
	----------------- Step 1420000 ----- CPU = 21660.9392 (sec) ----------------
	-TotEng = -3336.7471 KinEng = 655.0936 Temp = 303.5502
	-PotEng = -3991.8407 E_bond = 1.4767 E_angle = 3.2859
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.2958
	-E_coul = 27007.2864 E_long = -31778.1854 Press = 159.0851
	-Volume = 11177.9062
	+ 2 0.957016 6.61152e-06
	+ 2 104.52 0.000459097
	+---------------- Step 1420000 ----- CPU = 13485.7315 (sec) ----------------
	+TotEng = -3389.0327 KinEng = 625.1483 Temp = 289.6745
	+PotEng = -4014.1811 E_bond = 0.8763 E_angle = 2.0875
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.2492
	+E_coul = 26942.9643 E_long = -31752.3583 Press = 644.0925
	+Volume = 10858.0656
	SHAKE stats (type/ave/delta) on step 1425000
	- 2 0.956986 6.48656e-06
	- 2 104.52 0.000516323
	----------------- Step 1425000 ----- CPU = 21737.9779 (sec) ----------------
	-TotEng = -3314.1069 KinEng = 653.1144 Temp = 302.6331
	-PotEng = -3967.2213 E_bond = 1.3768 E_angle = 3.2719
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.2294
	-E_coul = 27010.6045 E_long = -31779.7039 Press = 956.8550
	-Volume = 10833.1265
	+ 2 0.957018 5.85763e-06
	+ 2 104.52 0.000482381
	+---------------- Step 1425000 ----- CPU = 13533.2211 (sec) ----------------
	+TotEng = -3319.6496 KinEng = 654.8979 Temp = 303.4595
	+PotEng = -3974.5475 E_bond = 1.7670 E_angle = 1.1612
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.8360
	+E_coul = 27018.8307 E_long = -31750.1424 Press = 151.9918
	+Volume = 10875.3865
	SHAKE stats (type/ave/delta) on step 1430000
	- 2 0.956999 4.42781e-06
	- 2 104.52 0.000449565
	----------------- Step 1430000 ----- CPU = 21812.6284 (sec) ----------------
	-TotEng = -3335.4713 KinEng = 674.0091 Temp = 312.3150
	-PotEng = -4009.4804 E_bond = 1.2352 E_angle = 0.5337
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0627
	-E_coul = 27023.0331 E_long = -31778.3452 Press = -392.1270
	-Volume = 10913.5310
	+ 2 0.956996 4.79109e-06
	+ 2 104.52 0.000416504
	+---------------- Step 1430000 ----- CPU = 13581.6027 (sec) ----------------
	+TotEng = -3274.9691 KinEng = 641.7595 Temp = 297.3715
	+PotEng = -3916.7286 E_bond = 1.1818 E_angle = 0.6837
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.4084
	+E_coul = 27125.1043 E_long = -31749.1067 Press = -341.0192
	+Volume = 11148.9424
	SHAKE stats (type/ave/delta) on step 1435000
	- 2 0.95695 6.83984e-06
	- 2 104.52 0.000509901
	----------------- Step 1435000 ----- CPU = 21871.2215 (sec) ----------------
	-TotEng = -3350.2906 KinEng = 620.1696 Temp = 287.3675
	-PotEng = -3970.4603 E_bond = 1.6319 E_angle = 3.2124
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 758.5381
	-E_coul = 27046.6690 E_long = -31780.5117 Press = -78.4470
	-Volume = 10834.2321
	+ 2 0.957078 1.03992e-05
	+ 2 104.52 0.000703425
	+---------------- Step 1435000 ----- CPU = 13630.5121 (sec) ----------------
	+TotEng = -3324.0856 KinEng = 650.5758 Temp = 301.4568
	+PotEng = -3974.6614 E_bond = 2.8975 E_angle = 0.4805
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3152
	+E_coul = 27026.1428 E_long = -31749.4973 Press = -404.0621
	+Volume = 10974.8958
	SHAKE stats (type/ave/delta) on step 1440000
	- 2 0.956943 4.57596e-06
	- 2 104.52 0.000406574
	----------------- Step 1440000 ----- CPU = 21958.8950 (sec) ----------------
	-TotEng = -3293.7590 KinEng = 647.6003 Temp = 300.0780
	-PotEng = -3941.3592 E_bond = 1.5199 E_angle = 1.7007
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1303
	-E_coul = 27086.6527 E_long = -31779.3628 Press = 546.6109
	-Volume = 10818.5008
	+ 2 0.956948 1.4722e-05
	+ 2 104.52 0.00106221
	+---------------- Step 1440000 ----- CPU = 13678.3245 (sec) ----------------
	+TotEng = -3301.8994 KinEng = 665.3925 Temp = 308.3224
	+PotEng = -3967.2919 E_bond = 0.4499 E_angle = 3.3424
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.6778
	+E_coul = 27060.8792 E_long = -31745.6413 Press = -558.2325
	+Volume = 10935.5892
	SHAKE stats (type/ave/delta) on step 1445000
	- 2 0.956997 8.81869e-06
	- 2 104.52 0.000687364
	----------------- Step 1445000 ----- CPU = 22046.4800 (sec) ----------------
	-TotEng = -3288.7978 KinEng = 631.5191 Temp = 292.6265
	-PotEng = -3920.3169 E_bond = 0.4693 E_angle = 0.9652
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8867
	-E_coul = 27120.0034 E_long = -31776.6416 Press = -378.7827
	-Volume = 11241.1108
	+ 2 0.956988 1.78538e-05
	+ 2 104.52 0.00157224
	+---------------- Step 1445000 ----- CPU = 13725.8410 (sec) ----------------
	+TotEng = -3296.3987 KinEng = 635.0720 Temp = 294.2728
	+PotEng = -3931.4707 E_bond = 1.0605 E_angle = 0.4330
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.3389
	+E_coul = 27143.5567 E_long = -31748.8597 Press = -941.1276
	+Volume = 10895.7755
	SHAKE stats (type/ave/delta) on step 1450000
	- 2 0.957008 5.1021e-06
	- 2 104.52 0.000377173
	----------------- Step 1450000 ----- CPU = 22121.9662 (sec) ----------------
	-TotEng = -3277.6781 KinEng = 667.2073 Temp = 309.1633
	-PotEng = -3944.8854 E_bond = 1.3780 E_angle = 0.9003
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.2229
	-E_coul = 27085.7886 E_long = -31778.1753 Press = 156.0395
	-Volume = 10993.9579
	+ 2 0.95696 6.22717e-06
	+ 2 104.52 0.000446027
	+---------------- Step 1450000 ----- CPU = 13773.8364 (sec) ----------------
	+TotEng = -3221.8185 KinEng = 673.6634 Temp = 312.1548
	+PotEng = -3895.4819 E_bond = 0.7380 E_angle = 1.6850
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.6651
	+E_coul = 27118.0854 E_long = -31749.6555 Press = 497.9760
	+Volume = 10833.5566
	SHAKE stats (type/ave/delta) on step 1455000
	- 2 0.957014 5.35183e-06
	- 2 104.52 0.000468554
	----------------- Step 1455000 ----- CPU = 22200.8236 (sec) ----------------
	-TotEng = -3324.5814 KinEng = 636.2342 Temp = 294.8113
	-PotEng = -3960.8157 E_bond = 1.0824 E_angle = 0.9018
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.6987
	-E_coul = 27067.4330 E_long = -31776.9317 Press = -7.5044
	-Volume = 11143.5289
	+ 2 0.957035 1.11316e-05
	+ 2 104.52 0.000886566
	+---------------- Step 1455000 ----- CPU = 13822.1215 (sec) ----------------
	+TotEng = -3282.9922 KinEng = 639.4720 Temp = 296.3116
	+PotEng = -3922.4642 E_bond = 2.3023 E_angle = 1.7579
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.0996
	+E_coul = 27087.3874 E_long = -31750.0114 Press = 653.1357
	+Volume = 10801.2482
	SHAKE stats (type/ave/delta) on step 1460000
	- 2 0.956966 1.40344e-05
	- 2 104.52 0.000894336
	----------------- Step 1460000 ----- CPU = 22277.6989 (sec) ----------------
	-TotEng = -3293.1586 KinEng = 639.2353 Temp = 296.2019
	-PotEng = -3932.3939 E_bond = 0.7648 E_angle = 1.8632
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.8160
	-E_coul = 27093.1978 E_long = -31779.0356 Press = 116.0358
	-Volume = 11244.6621
	+ 2 0.95699 1.17627e-05
	+ 2 104.52 0.000980312
	+---------------- Step 1460000 ----- CPU = 13869.8174 (sec) ----------------
	+TotEng = -3323.5782 KinEng = 646.9302 Temp = 299.7675
	+PotEng = -3970.5084 E_bond = 0.6243 E_angle = 0.6499
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.2166
	+E_coul = 27002.6164 E_long = -31749.6156 Press = 114.0280
	+Volume = 11205.6014
	SHAKE stats (type/ave/delta) on step 1465000
	- 2 0.956997 4.70243e-06
	- 2 104.52 0.000391245
	----------------- Step 1465000 ----- CPU = 22352.0413 (sec) ----------------
	-TotEng = -3223.7302 KinEng = 651.2173 Temp = 301.7540
	-PotEng = -3874.9475 E_bond = 1.1628 E_angle = 0.6834
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.6417
	-E_coul = 27191.9820 E_long = -31778.4174 Press = -274.8066
	-Volume = 11224.2735
	+ 2 0.957028 8.3649e-06
	+ 2 104.52 0.000701262
	+---------------- Step 1465000 ----- CPU = 13917.1427 (sec) ----------------
	+TotEng = -3316.8420 KinEng = 649.7781 Temp = 301.0871
	+PotEng = -3966.6201 E_bond = 1.6100 E_angle = 1.8261
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.8648
	+E_coul = 27044.7051 E_long = -31749.6262 Press = -412.9303
	+Volume = 11170.9003
	SHAKE stats (type/ave/delta) on step 1470000
	- 2 0.956997 7.89633e-06
	- 2 104.52 0.000581972
	----------------- Step 1470000 ----- CPU = 22426.5204 (sec) ----------------
	-TotEng = -3247.7737 KinEng = 638.2910 Temp = 295.7644
	-PotEng = -3886.0648 E_bond = 1.3381 E_angle = 0.7619
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.0824
	-E_coul = 27202.0810 E_long = -31778.3281 Press = -930.4413
	-Volume = 11322.0128
	+ 2 0.956998 1.34503e-05
	+ 2 104.52 0.000957569
	+---------------- Step 1470000 ----- CPU = 13963.8000 (sec) ----------------
	+TotEng = -3310.7369 KinEng = 638.4161 Temp = 295.8223
	+PotEng = -3949.1530 E_bond = 1.3768 E_angle = 3.9130
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.0803
	+E_coul = 27008.9475 E_long = -31748.4706 Press = 522.8519
	+Volume = 11025.3434
	SHAKE stats (type/ave/delta) on step 1475000
	- 2 0.956989 7.48161e-06
	- 2 104.52 0.000578235
	----------------- Step 1475000 ----- CPU = 22497.4604 (sec) ----------------
	-TotEng = -3241.3003 KinEng = 672.0101 Temp = 311.3888
	-PotEng = -3913.3104 E_bond = 0.9001 E_angle = 3.2387
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.2187
	-E_coul = 27120.6617 E_long = -31777.3294 Press = 371.2549
	-Volume = 10950.1316
	+ 2 0.956986 1.13266e-05
	+ 2 104.52 0.000610866
	+---------------- Step 1475000 ----- CPU = 14010.3701 (sec) ----------------
	+TotEng = -3305.8969 KinEng = 614.4190 Temp = 284.7028
	+PotEng = -3920.3159 E_bond = 1.5457 E_angle = 3.1624
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9622
	+E_coul = 27043.4380 E_long = -31748.4241 Press = 1256.3627
	+Volume = 11000.5972
	SHAKE stats (type/ave/delta) on step 1480000
	- 2 0.957022 6.551e-06
	- 2 104.52 0.000530746
	----------------- Step 1480000 ----- CPU = 22560.0358 (sec) ----------------
	-TotEng = -3338.9513 KinEng = 632.0305 Temp = 292.8634
	-PotEng = -3970.9817 E_bond = 0.7587 E_angle = 1.6284
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5612
	-E_coul = 27037.8340 E_long = -31775.7641 Press = 176.8820
	-Volume = 11023.1929
	+ 2 0.956997 1.27345e-05
	+ 2 104.52 0.00109063
	+---------------- Step 1480000 ----- CPU = 14057.9218 (sec) ----------------
	+TotEng = -3289.4810 KinEng = 636.3054 Temp = 294.8443
	+PotEng = -3925.7864 E_bond = 0.7702 E_angle = 0.7853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.1608
	+E_coul = 27111.9343 E_long = -31749.4369 Press = -759.4649
	+Volume = 11124.5535
	SHAKE stats (type/ave/delta) on step 1485000
	- 2 0.957016 4.90312e-06
	- 2 104.52 0.000411922
	----------------- Step 1485000 ----- CPU = 22626.8964 (sec) ----------------
	-TotEng = -3249.2405 KinEng = 664.1345 Temp = 307.7395
	-PotEng = -3913.3750 E_bond = 0.7955 E_angle = 1.3607
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9308
	-E_coul = 27128.1808 E_long = -31776.6428 Press = 649.8343
	-Volume = 10675.4641
	+ 2 0.957056 6.34496e-06
	+ 2 104.52 0.00046804
	+---------------- Step 1485000 ----- CPU = 14106.9194 (sec) ----------------
	+TotEng = -3215.6074 KinEng = 666.2345 Temp = 308.7125
	+PotEng = -3881.8420 E_bond = 0.8013 E_angle = 2.5057
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.8380
	+E_coul = 27103.5647 E_long = -31748.5516 Press = 920.2586
	+Volume = 10933.5340
	SHAKE stats (type/ave/delta) on step 1490000
	- 2 0.957029 4.73209e-06
	- 2 104.52 0.000387148
	----------------- Step 1490000 ----- CPU = 22701.3629 (sec) ----------------
	-TotEng = -3317.7448 KinEng = 614.4130 Temp = 284.7000
	-PotEng = -3932.1577 E_bond = 1.1411 E_angle = 2.4694
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6903
	-E_coul = 27118.5008 E_long = -31776.9593 Press = -90.0038
	-Volume = 10811.6212
	+ 2 0.957011 4.69894e-06
	+ 2 104.52 0.000371088
	+---------------- Step 1490000 ----- CPU = 14154.7080 (sec) ----------------
	+TotEng = -3308.4044 KinEng = 649.0081 Temp = 300.7303
	+PotEng = -3957.4125 E_bond = 0.8270 E_angle = 2.3640
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 847.5133
	+E_coul = 26941.9878 E_long = -31750.1047 Press = 1940.4370
	+Volume = 10943.1547
	SHAKE stats (type/ave/delta) on step 1495000
	- 2 0.95698 6.00993e-06
	- 2 104.52 0.000467397
	----------------- Step 1495000 ----- CPU = 22783.4920 (sec) ----------------
	-TotEng = -3294.9771 KinEng = 657.8914 Temp = 304.8466
	-PotEng = -3952.8685 E_bond = 1.3187 E_angle = 2.7338
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4156
	-E_coul = 27105.4207 E_long = -31778.7572 Press = -626.5130
	-Volume = 10922.8111
	+ 2 0.957022 5.98789e-06
	+ 2 104.52 0.000538926
	+---------------- Step 1495000 ----- CPU = 14203.9762 (sec) ----------------
	+TotEng = -3342.5582 KinEng = 634.4231 Temp = 293.9721
	+PotEng = -3976.9813 E_bond = 0.1584 E_angle = 0.9444
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.1263
	+E_coul = 26983.4022 E_long = -31750.6127 Press = 603.5874
	+Volume = 10976.7836
	SHAKE stats (type/ave/delta) on step 1500000
	- 2 0.957001 5.14981e-06
	- 2 104.52 0.000482058
	----------------- Step 1500000 ----- CPU = 22865.1076 (sec) ----------------
	-TotEng = -3312.5488 KinEng = 658.1329 Temp = 304.9585
	-PotEng = -3970.6817 E_bond = 0.6541 E_angle = 0.8574
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.2776
	-E_coul = 27067.5443 E_long = -31781.0151 Press = -185.2395
	-Volume = 10930.7069
	+ 2 0.956932 1.32181e-05
	+ 2 104.52 0.000585787
	+---------------- Step 1500000 ----- CPU = 14251.4954 (sec) ----------------
	+TotEng = -3281.2077 KinEng = 638.9282 Temp = 296.0596
	+PotEng = -3920.1358 E_bond = 0.9736 E_angle = 1.3882
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6850
	+E_coul = 27107.1870 E_long = -31748.3696 Press = -796.2007
	+Volume = 11412.5386
	SHAKE stats (type/ave/delta) on step 1505000
	- 2 0.956966 4.99721e-06
	- 2 104.52 0.000385692
	----------------- Step 1505000 ----- CPU = 22924.5130 (sec) ----------------
	-TotEng = -3264.4176 KinEng = 651.0281 Temp = 301.6664
	-PotEng = -3915.4457 E_bond = 2.5147 E_angle = 0.9916
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1474
	-E_coul = 27155.7009 E_long = -31776.8002 Press = 131.1104
	-Volume = 10745.7915
	+ 2 0.957034 5.01741e-06
	+ 2 104.52 0.000368283
	+---------------- Step 1505000 ----- CPU = 14296.9994 (sec) ----------------
	+TotEng = -3273.9612 KinEng = 635.0353 Temp = 294.2558
	+PotEng = -3908.9965 E_bond = 0.4565 E_angle = 2.0205
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.1077
	+E_coul = 27116.4842 E_long = -31752.0655 Press = 237.9383
	+Volume = 10924.2586
	SHAKE stats (type/ave/delta) on step 1510000
	- 2 0.956982 6.16468e-06
	- 2 104.52 0.000516333
	----------------- Step 1510000 ----- CPU = 22984.0864 (sec) ----------------
	-TotEng = -3238.7170 KinEng = 633.9772 Temp = 293.7655
	-PotEng = -3872.6941 E_bond = 1.8213 E_angle = 1.4873
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 665.3136
	-E_coul = 27236.2532 E_long = -31777.5696 Press = -928.3740
	-Volume = 10929.2912
	+ 2 0.95699 1.21524e-05
	+ 2 104.52 0.000894232
	+---------------- Step 1510000 ----- CPU = 14342.7678 (sec) ----------------
	+TotEng = -3220.9462 KinEng = 696.5632 Temp = 322.7659
	+PotEng = -3917.5095 E_bond = 0.8384 E_angle = 1.4528
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.3236
	+E_coul = 27045.2897 E_long = -31746.4140 Press = 942.2770
	+Volume = 10930.0818
	SHAKE stats (type/ave/delta) on step 1515000
	- 2 0.956984 6.57891e-06
	- 2 104.52 0.000693705
	----------------- Step 1515000 ----- CPU = 23058.5971 (sec) ----------------
	-TotEng = -3295.9739 KinEng = 629.5823 Temp = 291.7290
	-PotEng = -3925.5562 E_bond = 0.9347 E_angle = 1.8132
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.4855
	-E_coul = 27108.0324 E_long = -31778.8220 Press = 54.1762
	-Volume = 11003.0175
	+ 2 0.956963 8.05762e-06
	+ 2 104.52 0.000619499
	+---------------- Step 1515000 ----- CPU = 14388.2902 (sec) ----------------
	+TotEng = -3345.6813 KinEng = 653.6476 Temp = 302.8802
	+PotEng = -3999.3289 E_bond = 0.7217 E_angle = 1.1093
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.6503
	+E_coul = 27024.6745 E_long = -31750.4847 Press = -775.8591
	+Volume = 11031.8452
	SHAKE stats (type/ave/delta) on step 1520000
	- 2 0.956983 1.4604e-05
	- 2 104.52 0.00104811
	----------------- Step 1520000 ----- CPU = 23136.9837 (sec) ----------------
	-TotEng = -3235.3752 KinEng = 655.1909 Temp = 303.5953
	-PotEng = -3890.5661 E_bond = 0.8451 E_angle = 2.2294
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.6987
	-E_coul = 27120.9610 E_long = -31775.3002 Press = 872.5551
	-Volume = 11060.0528
	+ 2 0.957006 1.5207e-05
	+ 2 104.52 0.0010625
	+---------------- Step 1520000 ----- CPU = 14434.1850 (sec) ----------------
	+TotEng = -3320.0588 KinEng = 644.7650 Temp = 298.7642
	+PotEng = -3964.8238 E_bond = 1.4647 E_angle = 0.9826
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 793.4258
	+E_coul = 26988.9132 E_long = -31749.6100 Press = 1115.5418
	+Volume = 10839.5858
	SHAKE stats (type/ave/delta) on step 1525000
	- 2 0.956986 8.12503e-06
	- 2 104.52 0.000670363
	----------------- Step 1525000 ----- CPU = 23216.8408 (sec) ----------------
	-TotEng = -3347.7632 KinEng = 639.5507 Temp = 296.3481
	-PotEng = -3987.3139 E_bond = 1.1916 E_angle = 2.1022
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.1814
	-E_coul = 26972.4347 E_long = -31781.2239 Press = 1283.3685
	-Volume = 10901.6381
	+ 2 0.957047 5.17659e-06
	+ 2 104.52 0.00040458
	+---------------- Step 1525000 ----- CPU = 14480.7921 (sec) ----------------
	+TotEng = -3265.4664 KinEng = 649.1061 Temp = 300.7758
	+PotEng = -3914.5725 E_bond = 0.5651 E_angle = 1.9581
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5958
	+E_coul = 27089.7615 E_long = -31749.4530 Press = 440.0512
	+Volume = 11105.5653
	SHAKE stats (type/ave/delta) on step 1530000
	- 2 0.957041 5.42566e-06
	- 2 104.52 0.000408639
	----------------- Step 1530000 ----- CPU = 23302.4383 (sec) ----------------
	-TotEng = -3213.0569 KinEng = 671.4928 Temp = 311.1490
	-PotEng = -3884.5497 E_bond = 0.6696 E_angle = 1.8161
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1819
	-E_coul = 27195.4085 E_long = -31776.6258 Press = 418.9708
	-Volume = 10662.8699
	+ 2 0.956966 5.60131e-06
	+ 2 104.52 0.00045294
	+---------------- Step 1530000 ----- CPU = 14529.2845 (sec) ----------------
	+TotEng = -3302.6295 KinEng = 649.1883 Temp = 300.8138
	+PotEng = -3951.8177 E_bond = 0.3346 E_angle = 0.3981
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3635
	+E_coul = 27072.4096 E_long = -31751.3236 Press = -245.4650
	+Volume = 10784.0688
	SHAKE stats (type/ave/delta) on step 1535000
	- 2 0.956939 6.32975e-06
	- 2 104.52 0.000428816
	----------------- Step 1535000 ----- CPU = 23368.5725 (sec) ----------------
	-TotEng = -3196.1485 KinEng = 671.8029 Temp = 311.2927
	-PotEng = -3867.9513 E_bond = 0.3740 E_angle = 0.5279
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7355
	-E_coul = 27245.8265 E_long = -31776.4153 Press = -818.0798
	-Volume = 11074.0736
	+ 2 0.956992 4.76594e-06
	+ 2 104.52 0.000440309
	+---------------- Step 1535000 ----- CPU = 14577.4116 (sec) ----------------
	+TotEng = -3307.5912 KinEng = 677.8136 Temp = 314.0779
	+PotEng = -3985.4048 E_bond = 0.0996 E_angle = 2.8674
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.3455
	+E_coul = 26995.2124 E_long = -31751.9297 Press = 189.5325
	+Volume = 11047.1822
	SHAKE stats (type/ave/delta) on step 1540000
	- 2 0.957042 9.25214e-06
	- 2 104.52 0.000746035
	----------------- Step 1540000 ----- CPU = 23448.0331 (sec) ----------------
	-TotEng = -3251.1432 KinEng = 663.5713 Temp = 307.4785
	-PotEng = -3914.7144 E_bond = 0.8585 E_angle = 0.9130
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7147
	-E_coul = 27108.7968 E_long = -31779.9974 Press = 387.9143
	-Volume = 11124.2428
	+ 2 0.957053 1.25911e-05
	+ 2 104.52 0.000912047
	+---------------- Step 1540000 ----- CPU = 14625.2846 (sec) ----------------
	+TotEng = -3244.2269 KinEng = 656.5424 Temp = 304.2215
	+PotEng = -3900.7693 E_bond = 0.9430 E_angle = 1.4874
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.2743
	+E_coul = 27123.8356 E_long = -31751.3097 Press = -1.8722
	+Volume = 11047.4741
	SHAKE stats (type/ave/delta) on step 1545000
	- 2 0.957016 4.84692e-06
	- 2 104.52 0.000380684
	----------------- Step 1545000 ----- CPU = 23539.9217 (sec) ----------------
	-TotEng = -3282.8245 KinEng = 657.8104 Temp = 304.8090
	-PotEng = -3940.6348 E_bond = 0.7668 E_angle = 1.3935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.3154
	-E_coul = 27135.1237 E_long = -31777.2342 Press = -1196.4202
	-Volume = 11152.2727
	+ 2 0.957007 4.87302e-06
	+ 2 104.52 0.000429673
	+---------------- Step 1545000 ----- CPU = 14673.2678 (sec) ----------------
	+TotEng = -3341.2972 KinEng = 625.0875 Temp = 289.6463
	+PotEng = -3966.3847 E_bond = 0.7331 E_angle = 3.5133
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.3934
	+E_coul = 27103.0420 E_long = -31753.0665 Press = -1593.0799
	+Volume = 11173.0456
	SHAKE stats (type/ave/delta) on step 1550000
	- 2 0.957028 6.401e-06
	- 2 104.52 0.000542309
	----------------- Step 1550000 ----- CPU = 23615.9256 (sec) ----------------
	-TotEng = -3299.4666 KinEng = 627.6847 Temp = 290.8497
	-PotEng = -3927.1513 E_bond = 1.8067 E_angle = 2.3075
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3745
	-E_coul = 27109.4136 E_long = -31777.0536 Press = -180.7623
	-Volume = 11000.3372
	+ 2 0.956953 1.21348e-05
	+ 2 104.52 0.000967676
	+---------------- Step 1550000 ----- CPU = 14721.9128 (sec) ----------------
	+TotEng = -3286.2652 KinEng = 672.5613 Temp = 311.6442
	+PotEng = -3958.8265 E_bond = 0.7305 E_angle = 1.3643
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.0288
	+E_coul = 27036.0821 E_long = -31750.0322 Press = -60.5130
	+Volume = 11188.7769
	SHAKE stats (type/ave/delta) on step 1555000
	- 2 0.956983 8.41546e-06
	- 2 104.52 0.000618488
	----------------- Step 1555000 ----- CPU = 23679.8939 (sec) ----------------
	-TotEng = -3345.1053 KinEng = 605.9432 Temp = 280.7754
	-PotEng = -3951.0485 E_bond = 1.1618 E_angle = 0.8065
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.0958
	-E_coul = 27075.8841 E_long = -31777.9967 Press = -179.2302
	-Volume = 11042.7828
	+ 2 0.956901 1.09831e-05
	+ 2 104.52 0.000941825
	+---------------- Step 1555000 ----- CPU = 14769.6305 (sec) ----------------
	+TotEng = -3301.2448 KinEng = 624.1966 Temp = 289.2335
	+PotEng = -3925.4414 E_bond = 1.0461 E_angle = 1.9906
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5037
	+E_coul = 27120.9363 E_long = -31747.9181 Press = -665.7004
	+Volume = 11053.6020
	SHAKE stats (type/ave/delta) on step 1560000
	- 2 0.957033 6.32821e-06
	- 2 104.52 0.000414195
	----------------- Step 1560000 ----- CPU = 23751.2782 (sec) ----------------
	-TotEng = -3303.4729 KinEng = 637.9150 Temp = 295.5901
	-PotEng = -3941.3879 E_bond = 0.8654 E_angle = 0.6184
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.4994
	-E_coul = 27099.3623 E_long = -31776.7335 Press = -112.8845
	-Volume = 10895.0877
	+ 2 0.957054 6.48204e-06
	+ 2 104.52 0.000481082
	+---------------- Step 1560000 ----- CPU = 14818.1206 (sec) ----------------
	+TotEng = -3290.3908 KinEng = 626.0317 Temp = 290.0838
	+PotEng = -3916.4225 E_bond = 0.6977 E_angle = 2.7376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.3984
	+E_coul = 27102.9500 E_long = -31749.2062 Press = 26.2616
	+Volume = 10871.2490
	SHAKE stats (type/ave/delta) on step 1565000
	- 2 0.957058 5.87667e-06
	- 2 104.52 0.000469446
	----------------- Step 1565000 ----- CPU = 23833.2435 (sec) ----------------
	-TotEng = -3271.4297 KinEng = 619.2769 Temp = 286.9538
	-PotEng = -3890.7066 E_bond = 1.9493 E_angle = 2.5428
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.2982
	-E_coul = 27192.9962 E_long = -31779.4931 Press = -1086.3816
	-Volume = 11149.8699
	+ 2 0.956981 8.80452e-06
	+ 2 104.52 0.000608055
	+---------------- Step 1565000 ----- CPU = 14866.8808 (sec) ----------------
	+TotEng = -3322.2644 KinEng = 622.3923 Temp = 288.3974
	+PotEng = -3944.6567 E_bond = 0.3566 E_angle = 2.6211
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.1811
	+E_coul = 27104.2682 E_long = -31752.0838 Press = -704.8050
	+Volume = 10838.4612
	SHAKE stats (type/ave/delta) on step 1570000
	- 2 0.957002 6.35319e-06
	- 2 104.52 0.000433476
	----------------- Step 1570000 ----- CPU = 23916.1660 (sec) ----------------
	-TotEng = -3213.6604 KinEng = 659.5878 Temp = 305.6326
	-PotEng = -3873.2481 E_bond = 0.6768 E_angle = 1.6350
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.2728
	-E_coul = 27207.1198 E_long = -31776.9526 Press = 72.8338
	-Volume = 10783.5186
	+ 2 0.957008 1.6853e-05
	+ 2 104.52 0.00139448
	+---------------- Step 1570000 ----- CPU = 14915.1960 (sec) ----------------
	+TotEng = -3314.8158 KinEng = 635.5880 Temp = 294.5119
	+PotEng = -3950.4038 E_bond = 0.5327 E_angle = 1.7797
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2619
	+E_coul = 27055.9493 E_long = -31746.9274 Press = -371.4997
	+Volume = 11075.5244
	SHAKE stats (type/ave/delta) on step 1575000
	- 2 0.95704 6.83628e-06
	- 2 104.52 0.000510893
	----------------- Step 1575000 ----- CPU = 23987.3788 (sec) ----------------
	-TotEng = -3314.6581 KinEng = 646.2007 Temp = 299.4295
	-PotEng = -3960.8588 E_bond = 1.9391 E_angle = 1.8414
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.6030
	-E_coul = 27095.0122 E_long = -31778.2545 Press = -330.4692
	-Volume = 11001.3916
	+ 2 0.957013 4.76671e-06
	+ 2 104.52 0.000545371
	+---------------- Step 1575000 ----- CPU = 14963.3609 (sec) ----------------
	+TotEng = -3326.0094 KinEng = 650.6985 Temp = 301.5136
	+PotEng = -3976.7080 E_bond = 1.0118 E_angle = 2.0349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.4114
	+E_coul = 26972.0165 E_long = -31748.1827 Press = 648.2982
	+Volume = 11247.7230
	SHAKE stats (type/ave/delta) on step 1580000
	- 2 0.956968 1.13846e-05
	- 2 104.52 0.00105914
	----------------- Step 1580000 ----- CPU = 24063.7403 (sec) ----------------
	-TotEng = -3302.2949 KinEng = 628.3291 Temp = 291.1483
	-PotEng = -3930.6240 E_bond = 1.4717 E_angle = 2.0621
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.6578
	-E_coul = 27108.2219 E_long = -31778.0374 Press = -633.2285
	-Volume = 11207.5085
	+ 2 0.956988 4.98996e-06
	+ 2 104.52 0.000405006
	+---------------- Step 1580000 ----- CPU = 15010.8633 (sec) ----------------
	+TotEng = -3348.4950 KinEng = 626.6995 Temp = 290.3932
	+PotEng = -3975.1945 E_bond = 0.1403 E_angle = 1.9844
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.6822
	+E_coul = 27001.6741 E_long = -31749.6756 Press = 378.3094
	+Volume = 10862.5977
	SHAKE stats (type/ave/delta) on step 1585000
	- 2 0.957042 6.02349e-06
	- 2 104.52 0.000479172
	----------------- Step 1585000 ----- CPU = 24128.3868 (sec) ----------------
	-TotEng = -3289.3709 KinEng = 628.3071 Temp = 291.1381
	-PotEng = -3917.6780 E_bond = 1.7260 E_angle = 0.9084
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.8886
	-E_coul = 27094.6320 E_long = -31779.8330 Press = 552.5351
	-Volume = 11078.7690
	+ 2 0.956997 4.71408e-06
	+ 2 104.52 0.000402154
	+---------------- Step 1585000 ----- CPU = 15059.1659 (sec) ----------------
	+TotEng = -3355.3824 KinEng = 654.1518 Temp = 303.1138
	+PotEng = -4009.5341 E_bond = 0.1808 E_angle = 1.0623
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1102
	+E_coul = 26991.6815 E_long = -31750.5690 Press = -210.9123
	+Volume = 10832.1535
	SHAKE stats (type/ave/delta) on step 1590000
	- 2 0.957022 5.82253e-06
	- 2 104.52 0.000444068
	----------------- Step 1590000 ----- CPU = 24206.1906 (sec) ----------------
	-TotEng = -3239.7453 KinEng = 644.3335 Temp = 298.5643
	-PotEng = -3884.0788 E_bond = 1.2660 E_angle = 1.6765
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.8260
	-E_coul = 27191.9293 E_long = -31775.7766 Press = -360.7060
	-Volume = 10982.1878
	+ 2 0.957029 1.87565e-05
	+ 2 104.52 0.00103816
	+---------------- Step 1590000 ----- CPU = 15107.8240 (sec) ----------------
	+TotEng = -3259.7469 KinEng = 653.3517 Temp = 302.7430
	+PotEng = -3913.0986 E_bond = 1.3372 E_angle = 1.5430
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.6083
	+E_coul = 27104.4758 E_long = -31746.0630 Press = -303.1663
	+Volume = 11102.0178
	SHAKE stats (type/ave/delta) on step 1595000
	- 2 0.956971 1.32337e-05
	- 2 104.52 0.00116801
	----------------- Step 1595000 ----- CPU = 24278.9343 (sec) ----------------
	-TotEng = -3339.2576 KinEng = 590.9746 Temp = 273.8394
	-PotEng = -3930.2323 E_bond = 0.3665 E_angle = 1.2592
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8090
	-E_coul = 27120.8990 E_long = -31779.5659 Press = -220.9938
	-Volume = 10931.4625
	+ 2 0.956985 5.79824e-06
	+ 2 104.52 0.000494575
	+---------------- Step 1595000 ----- CPU = 15155.6831 (sec) ----------------
	+TotEng = -3287.5902 KinEng = 621.1345 Temp = 287.8146
	+PotEng = -3908.7247 E_bond = 0.6986 E_angle = 1.0522
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.5081
	+E_coul = 27065.9780 E_long = -31748.9616 Press = 1070.3620
	+Volume = 10784.9774
	SHAKE stats (type/ave/delta) on step 1600000
	- 2 0.956977 7.42791e-06
	- 2 104.52 0.000505047
	----------------- Step 1600000 ----- CPU = 24355.0852 (sec) ----------------
	-TotEng = -3283.4669 KinEng = 681.6177 Temp = 315.8406
	-PotEng = -3965.0846 E_bond = 0.5223 E_angle = 2.5932
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.6794
	-E_coul = 27036.6353 E_long = -31778.5147 Press = -189.8678
	-Volume = 11345.5035
	+ 2 0.956956 5.66127e-06
	+ 2 104.52 0.000412935
	+---------------- Step 1600000 ----- CPU = 15203.5043 (sec) ----------------
	+TotEng = -3286.3915 KinEng = 683.2967 Temp = 316.6186
	+PotEng = -3969.6883 E_bond = 0.1124 E_angle = 1.5256
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4687
	+E_coul = 27027.4676 E_long = -31751.2625 Press = -180.9994
	+Volume = 11146.8814
	SHAKE stats (type/ave/delta) on step 1605000
	- 2 0.957 8.2781e-06
	- 2 104.52 0.000961209
	----------------- Step 1605000 ----- CPU = 24447.0287 (sec) ----------------
	-TotEng = -3321.7718 KinEng = 650.8627 Temp = 301.5897
	-PotEng = -3972.6345 E_bond = 1.4102 E_angle = 1.1366
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.4607
	-E_coul = 27047.3486 E_long = -31777.9906 Press = 287.7051
	-Volume = 10991.6582
	+ 2 0.957041 6.75066e-06
	+ 2 104.52 0.000767291
	+---------------- Step 1605000 ----- CPU = 15253.3155 (sec) ----------------
	+TotEng = -3282.2936 KinEng = 641.2385 Temp = 297.1301
	+PotEng = -3923.5321 E_bond = 0.2102 E_angle = 3.5899
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.3265
	+E_coul = 27108.9330 E_long = -31749.5917 Press = -405.4326
	+Volume = 11085.4857
	SHAKE stats (type/ave/delta) on step 1610000
	- 2 0.957052 1.50676e-05
	- 2 104.52 0.00115607
	----------------- Step 1610000 ----- CPU = 24526.4820 (sec) ----------------
	-TotEng = -3315.8542 KinEng = 642.1706 Temp = 297.5621
	-PotEng = -3958.0248 E_bond = 0.5736 E_angle = 0.7351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.0821
	-E_coul = 27109.2685 E_long = -31778.6842 Press = -803.5953
	-Volume = 11053.5701
	+ 2 0.956983 5.06774e-06
	+ 2 104.52 0.000367679
	+---------------- Step 1610000 ----- CPU = 15301.6313 (sec) ----------------
	+TotEng = -3333.6053 KinEng = 608.6440 Temp = 282.0269
	+PotEng = -3942.2493 E_bond = 1.7006 E_angle = 1.6884
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.1343
	+E_coul = 27105.2693 E_long = -31747.0420 Press = -641.0945
	+Volume = 10921.7760
	SHAKE stats (type/ave/delta) on step 1615000
	- 2 0.956943 5.26973e-06
	- 2 104.52 0.000469446
	----------------- Step 1615000 ----- CPU = 24599.5412 (sec) ----------------
	-TotEng = -3341.7049 KinEng = 648.3521 Temp = 300.4264
	-PotEng = -3990.0570 E_bond = 0.7582 E_angle = 0.8198
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.9494
	-E_coul = 27004.4352 E_long = -31776.0195 Press = 263.9201
	-Volume = 10950.0882
	+ 2 0.956997 6.69453e-06
	+ 2 104.52 0.000427373
	+---------------- Step 1615000 ----- CPU = 15349.7806 (sec) ----------------
	+TotEng = -3298.5565 KinEng = 663.4281 Temp = 307.4121
	+PotEng = -3961.9846 E_bond = 0.1135 E_angle = 0.9854
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 774.5282
	+E_coul = 27007.2990 E_long = -31744.9107 Press = 714.8201
	+Volume = 10771.0058
	SHAKE stats (type/ave/delta) on step 1620000
	- 2 0.956997 5.44603e-06
	- 2 104.52 0.000432131
	----------------- Step 1620000 ----- CPU = 24690.1876 (sec) ----------------
	-TotEng = -3275.2015 KinEng = 639.1936 Temp = 296.1826
	-PotEng = -3914.3952 E_bond = 0.8718 E_angle = 1.5295
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.2635
	-E_coul = 27129.9055 E_long = -31777.9655 Press = 96.7236
	-Volume = 11042.7524
	+ 2 0.956949 4.29381e-06
	+ 2 104.52 0.000451294
	+---------------- Step 1620000 ----- CPU = 15398.7393 (sec) ----------------
	+TotEng = -3299.9430 KinEng = 655.3324 Temp = 303.6608
	+PotEng = -3955.2755 E_bond = 0.8369 E_angle = 1.2018
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.7412
	+E_coul = 27077.5417 E_long = -31750.5970 Press = -282.5137
	+Volume = 10887.6404
	SHAKE stats (type/ave/delta) on step 1625000
	- 2 0.957002 9.13503e-06
	- 2 104.52 0.000743223
	----------------- Step 1625000 ----- CPU = 24774.8718 (sec) ----------------
	-TotEng = -3305.7198 KinEng = 644.5987 Temp = 298.6872
	-PotEng = -3950.3185 E_bond = 1.1020 E_angle = 0.7477
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7911
	-E_coul = 27072.7840 E_long = -31774.7433 Press = -170.0207
	-Volume = 11071.4200
	+ 2 0.957051 4.91791e-06
	+ 2 104.52 0.000420763
	+---------------- Step 1625000 ----- CPU = 15447.2748 (sec) ----------------
	+TotEng = -3348.5939 KinEng = 613.6362 Temp = 284.3401
	+PotEng = -3962.2301 E_bond = 0.7480 E_angle = 1.3325
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9814
	+E_coul = 27046.5730 E_long = -31749.8650 Press = 113.2423
	+Volume = 10832.3921
	SHAKE stats (type/ave/delta) on step 1630000
	- 2 0.956969 8.79435e-06
	- 2 104.52 0.000899459
	----------------- Step 1630000 ----- CPU = 24849.9028 (sec) ----------------
	-TotEng = -3343.8391 KinEng = 629.1016 Temp = 291.5063
	-PotEng = -3972.9407 E_bond = 1.7327 E_angle = 1.4048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.9452
	-E_coul = 27064.9562 E_long = -31778.9796 Press = -331.3674
	-Volume = 10968.9294
	+ 2 0.957006 1.45951e-05
	+ 2 104.52 0.000950445
	+---------------- Step 1630000 ----- CPU = 15493.2281 (sec) ----------------
	+TotEng = -3320.7449 KinEng = 652.6607 Temp = 302.4228
	+PotEng = -3973.4056 E_bond = 0.2262 E_angle = 0.6927
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6429
	+E_coul = 27006.5167 E_long = -31748.4840 Press = 323.4383
	+Volume = 10916.0144
	SHAKE stats (type/ave/delta) on step 1635000
	- 2 0.957005 6.21179e-06
	- 2 104.52 0.000749029
	----------------- Step 1635000 ----- CPU = 24911.9213 (sec) ----------------
	-TotEng = -3333.8144 KinEng = 646.3656 Temp = 299.5059
	-PotEng = -3980.1801 E_bond = 0.4141 E_angle = 0.4636
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9000
	-E_coul = 27057.6540 E_long = -31777.6118 Press = -380.7835
	-Volume = 10947.0354
	+ 2 0.957027 5.18881e-06
	+ 2 104.52 0.000421683
	+---------------- Step 1635000 ----- CPU = 15539.0318 (sec) ----------------
	+TotEng = -3334.8164 KinEng = 649.0337 Temp = 300.7422
	+PotEng = -3983.8502 E_bond = 0.1084 E_angle = 1.5167
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 803.9181
	+E_coul = 26959.0861 E_long = -31748.4795 Press = 559.3359
	+Volume = 11177.1855
	SHAKE stats (type/ave/delta) on step 1640000
	- 2 0.95698 1.14914e-05
	- 2 104.52 0.00090186
	----------------- Step 1640000 ----- CPU = 24977.5488 (sec) ----------------
	-TotEng = -3284.8181 KinEng = 666.9590 Temp = 309.0483
	-PotEng = -3951.7772 E_bond = 0.9010 E_angle = 1.6665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.4347
	-E_coul = 27106.4873 E_long = -31779.2667 Press = -218.0132
	-Volume = 10932.4639
	+ 2 0.956958 9.57335e-06
	+ 2 104.52 0.000710115
	+---------------- Step 1640000 ----- CPU = 15583.2516 (sec) ----------------
	+TotEng = -3303.4480 KinEng = 645.0186 Temp = 298.8817
	+PotEng = -3948.4666 E_bond = 0.2205 E_angle = 1.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.1657
	+E_coul = 27107.5296 E_long = -31750.5428 Press = -1050.1438
	+Volume = 11128.1277
	SHAKE stats (type/ave/delta) on step 1645000
	- 2 0.956989 1.03554e-05
	- 2 104.52 0.000794484
	----------------- Step 1645000 ----- CPU = 25060.4675 (sec) ----------------
	-TotEng = -3316.6180 KinEng = 655.0614 Temp = 303.5353
	-PotEng = -3971.6794 E_bond = 0.5395 E_angle = 0.5533
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2944
	-E_coul = 27054.3866 E_long = -31777.4532 Press = 76.4959
	-Volume = 10957.5614
	+ 2 0.957004 1.17143e-05
	+ 2 104.52 0.000893225
	+---------------- Step 1645000 ----- CPU = 15628.0675 (sec) ----------------
	+TotEng = -3273.2724 KinEng = 660.6941 Temp = 306.1453
	+PotEng = -3933.9665 E_bond = 0.4355 E_angle = 1.8370
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8309
	+E_coul = 27108.4716 E_long = -31749.5415 Press = -446.2893
	+Volume = 10822.1938
	SHAKE stats (type/ave/delta) on step 1650000
	- 2 0.957005 6.04111e-06
	- 2 104.52 0.000631823
	----------------- Step 1650000 ----- CPU = 25140.1803 (sec) ----------------
	-TotEng = -3269.1762 KinEng = 659.0449 Temp = 305.3811
	-PotEng = -3928.2211 E_bond = 0.6936 E_angle = 1.1317
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.7286
	-E_coul = 27064.3104 E_long = -31776.0855 Press = 458.4853
	-Volume = 11171.0379
	+ 2 0.956986 4.53292e-06
	+ 2 104.52 0.000377777
	+---------------- Step 1650000 ----- CPU = 15674.0913 (sec) ----------------
	+TotEng = -3318.7098 KinEng = 661.4575 Temp = 306.4990
	+PotEng = -3980.1674 E_bond = 0.7763 E_angle = 3.4096
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 769.0295
	+E_coul = 26996.4044 E_long = -31749.7872 Press = 515.6977
	+Volume = 10742.1667
	SHAKE stats (type/ave/delta) on step 1655000
	- 2 0.956974 1.61082e-05
	- 2 104.52 0.00203235
	----------------- Step 1655000 ----- CPU = 25211.4147 (sec) ----------------
	-TotEng = -3266.7397 KinEng = 660.7611 Temp = 306.1763
	-PotEng = -3927.5008 E_bond = 1.3039 E_angle = 1.7384
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.3325
	-E_coul = 27161.1597 E_long = -31779.0354 Press = -984.1900
	-Volume = 10893.1952
	+ 2 0.957011 1.57079e-05
	+ 2 104.52 0.00138199
	+---------------- Step 1655000 ----- CPU = 15721.0159 (sec) ----------------
	+TotEng = -3313.9498 KinEng = 631.2549 Temp = 292.5041
	+PotEng = -3945.2047 E_bond = 3.0835 E_angle = 0.9748
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1659
	+E_coul = 27099.4327 E_long = -31750.8615 Press = -84.5050
	+Volume = 10631.8776
	SHAKE stats (type/ave/delta) on step 1660000
	- 2 0.95702 6.71091e-06
	- 2 104.52 0.000516165
	----------------- Step 1660000 ----- CPU = 25285.1298 (sec) ----------------
	-TotEng = -3254.3454 KinEng = 668.2352 Temp = 309.6396
	-PotEng = -3922.5806 E_bond = 1.2065 E_angle = 1.9154
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9022
	-E_coul = 27048.6801 E_long = -31776.2848 Press = 1494.9694
	-Volume = 10999.6796
	+ 2 0.957015 4.41175e-06
	+ 2 104.52 0.000416006
	+---------------- Step 1660000 ----- CPU = 15768.0316 (sec) ----------------
	+TotEng = -3229.8119 KinEng = 649.6313 Temp = 301.0191
	+PotEng = -3879.4431 E_bond = 0.3787 E_angle = 2.0503
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.9622
	+E_coul = 27128.0015 E_long = -31750.8359 Press = 375.8141
	+Volume = 10941.0698
	SHAKE stats (type/ave/delta) on step 1665000
	- 2 0.957019 4.47871e-06
	- 2 104.52 0.000363727
	----------------- Step 1665000 ----- CPU = 25340.1607 (sec) ----------------
	-TotEng = -3354.6687 KinEng = 633.7164 Temp = 293.6446
	-PotEng = -3988.3851 E_bond = 1.5559 E_angle = 1.5857
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.1226
	-E_coul = 27020.7848 E_long = -31779.4341 Press = 518.4479
	-Volume = 10675.0443
	+ 2 0.956935 1.01191e-05
	+ 2 104.52 0.00091847
	+---------------- Step 1665000 ----- CPU = 15815.5226 (sec) ----------------
	+TotEng = -3222.4913 KinEng = 677.6263 Temp = 313.9911
	+PotEng = -3900.1176 E_bond = 0.3079 E_angle = 3.7654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.2463
	+E_coul = 27069.2541 E_long = -31750.6913 Press = 1636.7084
	+Volume = 10695.4241
	SHAKE stats (type/ave/delta) on step 1670000
	- 2 0.957 4.71725e-06
	- 2 104.52 0.000377384
	----------------- Step 1670000 ----- CPU = 25404.9880 (sec) ----------------
	-TotEng = -3272.2769 KinEng = 655.8859 Temp = 303.9173
	-PotEng = -3928.1628 E_bond = 0.5537 E_angle = 1.5993
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.9870
	-E_coul = 27144.7493 E_long = -31779.0521 Press = -533.2945
	-Volume = 10982.3423
	+ 2 0.957 4.59772e-06
	+ 2 104.52 0.000433984
	+---------------- Step 1670000 ----- CPU = 15864.0394 (sec) ----------------
	+TotEng = -3291.5125 KinEng = 626.0079 Temp = 290.0728
	+PotEng = -3917.5205 E_bond = 2.3340 E_angle = 0.7675
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3930
	+E_coul = 27135.3893 E_long = -31751.4043 Press = -1125.2186
	+Volume = 11037.6258
	SHAKE stats (type/ave/delta) on step 1675000
	- 2 0.956995 6.39601e-06
	- 2 104.52 0.000452054
	----------------- Step 1675000 ----- CPU = 25487.7954 (sec) ----------------
	-TotEng = -3319.9563 KinEng = 649.7799 Temp = 301.0880
	-PotEng = -3969.7362 E_bond = 1.1216 E_angle = 1.8376
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.7191
	-E_coul = 27008.9560 E_long = -31778.3705 Press = 1095.1668
	-Volume = 10867.2182
	+ 2 0.956975 8.5765e-06
	+ 2 104.52 0.000670083
	+---------------- Step 1675000 ----- CPU = 15911.0368 (sec) ----------------
	+TotEng = -3232.9331 KinEng = 651.8704 Temp = 302.0566
	+PotEng = -3884.8034 E_bond = 1.1559 E_angle = 1.8294
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9087
	+E_coul = 27111.1491 E_long = -31749.8466 Press = 175.6727
	+Volume = 11274.5495
	SHAKE stats (type/ave/delta) on step 1680000
	- 2 0.95699 5.48224e-06
	- 2 104.52 0.000482268
	----------------- Step 1680000 ----- CPU = 25578.4575 (sec) ----------------
	-TotEng = -3314.0014 KinEng = 627.2858 Temp = 290.6649
	-PotEng = -3941.2872 E_bond = 0.5828 E_angle = 2.3918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 823.0248
	-E_coul = 27013.2199 E_long = -31780.5065 Press = 2024.2261
	-Volume = 10774.2822
	+ 2 0.956995 5.42331e-06
	+ 2 104.52 0.000433646
	+---------------- Step 1680000 ----- CPU = 15959.8228 (sec) ----------------
	+TotEng = -3306.2427 KinEng = 658.2497 Temp = 305.0126
	+PotEng = -3964.4924 E_bond = 0.3649 E_angle = 1.8000
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.2458
	+E_coul = 26980.3690 E_long = -31746.2722 Press = 1058.3955
	+Volume = 10883.8084
	SHAKE stats (type/ave/delta) on step 1685000
	- 2 0.957023 1.47404e-05
	- 2 104.52 0.00104001
	----------------- Step 1685000 ----- CPU = 25663.6423 (sec) ----------------
	-TotEng = -3264.9533 KinEng = 654.2270 Temp = 303.1486
	-PotEng = -3919.1803 E_bond = 0.9511 E_angle = 2.7351
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.5848
	-E_coul = 27149.7201 E_long = -31778.1714 Press = -149.4915
	-Volume = 10808.3996
	+ 2 0.957037 5.90119e-06
	+ 2 104.52 0.00048461
	+---------------- Step 1685000 ----- CPU = 16008.1551 (sec) ----------------
	+TotEng = -3217.3777 KinEng = 674.9972 Temp = 312.7729
	+PotEng = -3892.3749 E_bond = 0.3700 E_angle = 2.5918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.1896
	+E_coul = 27109.2081 E_long = -31747.7343 Press = 485.7405
	+Volume = 10945.0341
	SHAKE stats (type/ave/delta) on step 1690000
	- 2 0.956969 7.72558e-06
	- 2 104.52 0.000553719
	----------------- Step 1690000 ----- CPU = 25737.5193 (sec) ----------------
	-TotEng = -3340.0704 KinEng = 649.7987 Temp = 301.0967
	-PotEng = -3989.8691 E_bond = 1.5705 E_angle = 2.2404
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.9033
	-E_coul = 27024.8340 E_long = -31779.4172 Press = -391.1531
	-Volume = 11241.3468
	+ 2 0.957014 1.50563e-05
	+ 2 104.52 0.00115695
	+---------------- Step 1690000 ----- CPU = 16056.2515 (sec) ----------------
	+TotEng = -3272.0911 KinEng = 645.5032 Temp = 299.1063
	+PotEng = -3917.5943 E_bond = 0.5102 E_angle = 3.3885
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.9184
	+E_coul = 27104.9992 E_long = -31748.4106 Press = -215.5515
	+Volume = 11030.8620
	SHAKE stats (type/ave/delta) on step 1695000
	- 2 0.957013 1.18978e-05
	- 2 104.52 0.0008235
	----------------- Step 1695000 ----- CPU = 25810.8636 (sec) ----------------
	-TotEng = -3271.6807 KinEng = 633.1029 Temp = 293.3604
	-PotEng = -3904.7836 E_bond = 3.0838 E_angle = 1.5768
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.6981
	-E_coul = 27125.9794 E_long = -31779.1216 Press = 590.6685
	-Volume = 10963.8591
	+ 2 0.957028 4.58792e-06
	+ 2 104.52 0.000432497
	+---------------- Step 1695000 ----- CPU = 16103.4773 (sec) ----------------
	+TotEng = -3304.9055 KinEng = 645.3353 Temp = 299.0285
	+PotEng = -3950.2408 E_bond = 0.4360 E_angle = 2.9295
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.9347
	+E_coul = 27044.9889 E_long = -31749.5298 Press = -148.6736
	+Volume = 11038.4247
	SHAKE stats (type/ave/delta) on step 1700000
	- 2 0.957012 5.0505e-06
	- 2 104.52 0.000518377
	----------------- Step 1700000 ----- CPU = 25881.9824 (sec) ----------------
	-TotEng = -3265.8276 KinEng = 646.9358 Temp = 299.7701
	-PotEng = -3912.7634 E_bond = 0.2178 E_angle = 1.6340
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4923
	-E_coul = 27129.7357 E_long = -31779.8432 Press = 96.8563
	-Volume = 11088.9429
	+ 2 0.956952 1.33496e-05
	+ 2 104.52 0.000768601
	+---------------- Step 1700000 ----- CPU = 16152.5381 (sec) ----------------
	+TotEng = -3276.4142 KinEng = 684.2282 Temp = 317.0503
	+PotEng = -3960.6424 E_bond = 0.6679 E_angle = 1.5556
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.4116
	+E_coul = 27078.6588 E_long = -31745.9362 Press = -347.1807
	+Volume = 10644.4322
	SHAKE stats (type/ave/delta) on step 1705000
	- 2 0.957032 7.27988e-06
	- 2 104.52 0.000752909
	----------------- Step 1705000 ----- CPU = 25936.5689 (sec) ----------------
	-TotEng = -3296.3430 KinEng = 623.9008 Temp = 289.0964
	-PotEng = -3920.2438 E_bond = 0.7221 E_angle = 1.6178
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0712
	-E_coul = 27158.4592 E_long = -31777.1140 Press = -522.3496
	-Volume = 10915.9654
	+ 2 0.956973 1.06319e-05
	+ 2 104.52 0.00123067
	+---------------- Step 1705000 ----- CPU = 16201.1998 (sec) ----------------
	+TotEng = -3235.9235 KinEng = 663.4920 Temp = 307.4417
	+PotEng = -3899.4156 E_bond = 0.7866 E_angle = 1.4414
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 711.0099
	+E_coul = 27137.2020 E_long = -31749.8555 Press = 435.0371
	+Volume = 10726.7160
	SHAKE stats (type/ave/delta) on step 1710000
	- 2 0.957032 5.72223e-06
	- 2 104.52 0.000429935
	----------------- Step 1710000 ----- CPU = 26019.2457 (sec) ----------------
	-TotEng = -3338.7347 KinEng = 634.5000 Temp = 294.0077
	-PotEng = -3973.2347 E_bond = 0.7323 E_angle = 1.5623
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.7149
	-E_coul = 27069.7407 E_long = -31778.9850 Press = -302.6501
	-Volume = 10948.6572
	+ 2 0.957023 4.5959e-06
	+ 2 104.52 0.000419647
	+---------------- Step 1710000 ----- CPU = 16249.1470 (sec) ----------------
	+TotEng = -3358.3579 KinEng = 635.8891 Temp = 294.6514
	+PotEng = -3994.2470 E_bond = 0.3721 E_angle = 1.8384
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.6229
	+E_coul = 26964.8931 E_long = -31750.9735 Press = 445.4267
	+Volume = 11052.8690
	SHAKE stats (type/ave/delta) on step 1715000
	- 2 0.95696 5.56454e-06
	- 2 104.52 0.000434503
	----------------- Step 1715000 ----- CPU = 26103.5743 (sec) ----------------
	-TotEng = -3343.6474 KinEng = 626.7332 Temp = 290.4089
	-PotEng = -3970.3806 E_bond = 1.6310 E_angle = 1.7993
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.9205
	-E_coul = 27107.8429 E_long = -31781.5743 Press = -1165.2791
	-Volume = 11144.4253
	+ 2 0.957047 5.65228e-06
	+ 2 104.52 0.000420994
	+---------------- Step 1715000 ----- CPU = 16296.8806 (sec) ----------------
	+TotEng = -3322.7368 KinEng = 631.8027 Temp = 292.7579
	+PotEng = -3954.5395 E_bond = 0.8290 E_angle = 0.8492
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.1172
	+E_coul = 26988.8756 E_long = -31747.2105 Press = 1013.9865
	+Volume = 10849.5545
	SHAKE stats (type/ave/delta) on step 1720000
	- 2 0.956917 9.01915e-06
	- 2 104.52 0.000757654
	----------------- Step 1720000 ----- CPU = 26193.5550 (sec) ----------------
	-TotEng = -3271.1538 KinEng = 638.3250 Temp = 295.7801
	-PotEng = -3909.4788 E_bond = 1.6344 E_angle = 2.4479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.4026
	-E_coul = 27125.9512 E_long = -31777.9150 Press = 199.0939
	-Volume = 11071.9355
	+ 2 0.956938 7.07001e-06
	+ 2 104.52 0.000683194
	+---------------- Step 1720000 ----- CPU = 16344.2362 (sec) ----------------
	+TotEng = -3276.0021 KinEng = 673.8859 Temp = 312.2579
	+PotEng = -3949.8880 E_bond = 0.5124 E_angle = 0.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.0175
	+E_coul = 27055.0087 E_long = -31749.7521 Press = 339.1339
	+Volume = 10893.7250
	SHAKE stats (type/ave/delta) on step 1725000
	- 2 0.957014 8.51659e-06
	- 2 104.52 0.000697363
	----------------- Step 1725000 ----- CPU = 26276.6815 (sec) ----------------
	-TotEng = -3329.8437 KinEng = 637.9885 Temp = 295.6242
	-PotEng = -3967.8322 E_bond = 1.2120 E_angle = 0.5193
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.7780
	-E_coul = 27053.8690 E_long = -31780.2105 Press = 289.9921
	-Volume = 10764.0727
	+ 2 0.957001 1.73301e-05
	+ 2 104.52 0.00110142
	+---------------- Step 1725000 ----- CPU = 16392.2678 (sec) ----------------
	+TotEng = -3308.4848 KinEng = 647.0031 Temp = 299.8013
	+PotEng = -3955.4879 E_bond = 1.5141 E_angle = 2.2757
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.2377
	+E_coul = 27024.9576 E_long = -31747.4729 Press = 273.1239
	+Volume = 10856.6995
	SHAKE stats (type/ave/delta) on step 1730000
	- 2 0.956989 4.45903e-06
	- 2 104.52 0.000491384
	----------------- Step 1730000 ----- CPU = 26361.4857 (sec) ----------------
	-TotEng = -3236.6704 KinEng = 671.4104 Temp = 311.1109
	-PotEng = -3908.0808 E_bond = 1.4502 E_angle = 0.8466
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 649.7434
	-E_coul = 27219.2052 E_long = -31779.3261 Press = -1052.9393
	-Volume = 10656.5047
	+ 2 0.957073 8.79837e-06
	+ 2 104.52 0.000674208
	+---------------- Step 1730000 ----- CPU = 16440.5847 (sec) ----------------
	+TotEng = -3341.2089 KinEng = 616.8964 Temp = 285.8508
	+PotEng = -3958.1053 E_bond = 0.6483 E_angle = 1.8654
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.5451
	+E_coul = 27025.5523 E_long = -31750.7164 Press = 178.3262
	+Volume = 10955.5079
	SHAKE stats (type/ave/delta) on step 1735000
	- 2 0.956954 6.04842e-06
	- 2 104.52 0.000417952
	----------------- Step 1735000 ----- CPU = 26434.2182 (sec) ----------------
	-TotEng = -3275.0894 KinEng = 640.7968 Temp = 296.9255
	-PotEng = -3915.8862 E_bond = 1.4632 E_angle = 1.1200
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.2064
	-E_coul = 27140.1905 E_long = -31776.8665 Press = -896.5308
	-Volume = 11211.8476
	+ 2 0.956985 7.3886e-06
	+ 2 104.52 0.000652096
	+---------------- Step 1735000 ----- CPU = 16488.9187 (sec) ----------------
	+TotEng = -3345.0191 KinEng = 635.3485 Temp = 294.4009
	+PotEng = -3980.3675 E_bond = 0.3092 E_angle = 0.6222
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 801.9404
	+E_coul = 26963.2832 E_long = -31746.5225 Press = 825.8537
	+Volume = 10984.4407
	SHAKE stats (type/ave/delta) on step 1740000
	- 2 0.956966 5.8993e-06
	- 2 104.52 0.000415105
	----------------- Step 1740000 ----- CPU = 26520.5699 (sec) ----------------
	-TotEng = -3315.5385 KinEng = 645.1162 Temp = 298.9270
	-PotEng = -3960.6548 E_bond = 0.7437 E_angle = 0.8660
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8657
	-E_coul = 27098.7539 E_long = -31779.8841 Press = -786.7327
	-Volume = 11108.4593
	+ 2 0.95696 7.48512e-06
	+ 2 104.52 0.000560656
	+---------------- Step 1740000 ----- CPU = 16537.5008 (sec) ----------------
	+TotEng = -3291.4200 KinEng = 636.1517 Temp = 294.7731
	+PotEng = -3927.5717 E_bond = 1.1581 E_angle = 3.1973
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.4371
	+E_coul = 27060.5891 E_long = -31746.9534 Press = 332.4442
	+Volume = 11140.6827
	SHAKE stats (type/ave/delta) on step 1745000
	- 2 0.957023 8.76723e-06
	- 2 104.52 0.000636681
	----------------- Step 1745000 ----- CPU = 26605.4657 (sec) ----------------
	-TotEng = -3318.2530 KinEng = 654.6663 Temp = 303.3522
	-PotEng = -3972.9193 E_bond = 0.9507 E_angle = 0.4474
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.4907
	-E_coul = 27057.1677 E_long = -31778.9758 Press = -332.0101
	-Volume = 11120.2024
	+ 2 0.956975 5.15356e-06
	+ 2 104.52 0.000481195
	+---------------- Step 1745000 ----- CPU = 16586.0619 (sec) ----------------
	+TotEng = -3332.1975 KinEng = 648.0335 Temp = 300.2787
	+PotEng = -3980.2309 E_bond = 0.7385 E_angle = 1.1901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.4670
	+E_coul = 27009.6592 E_long = -31748.2858 Press = -126.9524
	+Volume = 11128.9769
	SHAKE stats (type/ave/delta) on step 1750000
	- 2 0.956989 8.63888e-06
	- 2 104.52 0.000603853
	----------------- Step 1750000 ----- CPU = 26686.7109 (sec) ----------------
	-TotEng = -3345.1922 KinEng = 660.7494 Temp = 306.1709
	-PotEng = -4005.9416 E_bond = 1.2512 E_angle = 1.2955
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.0581
	-E_coul = 27024.0197 E_long = -31780.5661 Press = -307.6093
	-Volume = 10911.9466
	+ 2 0.957016 1.10429e-05
	+ 2 104.52 0.00115922
	+---------------- Step 1750000 ----- CPU = 16634.3609 (sec) ----------------
	+TotEng = -3218.9734 KinEng = 650.8412 Temp = 301.5798
	+PotEng = -3869.8146 E_bond = 2.1687 E_angle = 2.4098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.6841
	+E_coul = 27151.4394 E_long = -31748.5165 Press = -122.6830
	+Volume = 11045.7538
	SHAKE stats (type/ave/delta) on step 1755000
	- 2 0.957007 5.42057e-06
	- 2 104.52 0.000585041
	----------------- Step 1755000 ----- CPU = 26744.1636 (sec) ----------------
	-TotEng = -3245.9157 KinEng = 642.2768 Temp = 297.6113
	-PotEng = -3888.1926 E_bond = 1.6233 E_angle = 0.6881
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 667.2085
	-E_coul = 27222.6871 E_long = -31780.3995 Press = -576.7460
	-Volume = 10808.8444
	+ 2 0.956974 1.0391e-05
	+ 2 104.52 0.00100046
	+---------------- Step 1755000 ----- CPU = 16679.3491 (sec) ----------------
	+TotEng = -3324.5904 KinEng = 636.7868 Temp = 295.0674
	+PotEng = -3961.3773 E_bond = 0.1915 E_angle = 1.9852
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.5823
	+E_coul = 27029.3121 E_long = -31753.4483 Press = -12.6242
	+Volume = 11079.8318
	SHAKE stats (type/ave/delta) on step 1760000
	- 2 0.956984 7.50891e-06
	- 2 104.52 0.000587742
	----------------- Step 1760000 ----- CPU = 26808.2182 (sec) ----------------
	-TotEng = -3326.3009 KinEng = 636.8649 Temp = 295.1035
	-PotEng = -3963.1657 E_bond = 0.8473 E_angle = 2.4867
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 780.8718
	-E_coul = 27030.5522 E_long = -31777.9237 Press = 667.4645
	-Volume = 10970.1330
	+ 2 0.956942 7.15944e-06
	+ 2 104.52 0.000576037
	+---------------- Step 1760000 ----- CPU = 16724.9624 (sec) ----------------
	+TotEng = -3284.4790 KinEng = 648.0060 Temp = 300.2660
	+PotEng = -3932.4850 E_bond = 0.7794 E_angle = 1.5116
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.7149
	+E_coul = 27083.2164 E_long = -31753.7074 Press = 269.7915
	+Volume = 10866.8655
	SHAKE stats (type/ave/delta) on step 1765000
	- 2 0.956994 5.42728e-06
	- 2 104.52 0.000523324
	----------------- Step 1765000 ----- CPU = 26863.5990 (sec) ----------------
	-TotEng = -3362.3141 KinEng = 628.3304 Temp = 291.1489
	-PotEng = -3990.6445 E_bond = 0.9519 E_angle = 0.9697
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.0964
	-E_coul = 27011.5013 E_long = -31777.1639 Press = 101.6387
	-Volume = 11070.9438
	+ 2 0.957002 6.20527e-06
	+ 2 104.52 0.000456846
	+---------------- Step 1765000 ----- CPU = 16769.5817 (sec) ----------------
	+TotEng = -3309.4864 KinEng = 657.6153 Temp = 304.7186
	+PotEng = -3967.1016 E_bond = 0.3764 E_angle = 0.7296
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 784.4883
	+E_coul = 26998.1109 E_long = -31750.8069 Press = 527.4832
	+Volume = 10963.9901
	SHAKE stats (type/ave/delta) on step 1770000
	- 2 0.957005 1.05997e-05
	- 2 104.52 0.000936173
	----------------- Step 1770000 ----- CPU = 26937.6211 (sec) ----------------
	-TotEng = -3373.6515 KinEng = 633.0795 Temp = 293.3495
	-PotEng = -4006.7310 E_bond = 1.6572 E_angle = 1.0381
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.9886
	-E_coul = 26985.8206 E_long = -31782.2355 Press = 684.4838
	-Volume = 10807.8362
	+ 2 0.95701 5.89026e-06
	+ 2 104.52 0.000481632
	+---------------- Step 1770000 ----- CPU = 16814.3164 (sec) ----------------
	+TotEng = -3319.5260 KinEng = 619.5639 Temp = 287.0868
	+PotEng = -3939.0898 E_bond = 0.3308 E_angle = 3.0302
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.5675
	+E_coul = 27099.2805 E_long = -31750.2988 Press = -962.9730
	+Volume = 11123.2734
	SHAKE stats (type/ave/delta) on step 1775000
	- 2 0.957015 6.69806e-06
	- 2 104.52 0.000518838
	----------------- Step 1775000 ----- CPU = 27001.9905 (sec) ----------------
	-TotEng = -3303.3504 KinEng = 671.0204 Temp = 310.9301
	-PotEng = -3974.3707 E_bond = 1.3555 E_angle = 2.1142
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3906
	-E_coul = 27079.1167 E_long = -31780.3477 Press = -757.6526
	-Volume = 11011.3046
	+ 2 0.957009 8.13208e-06
	+ 2 104.52 0.000817481
	+---------------- Step 1775000 ----- CPU = 16859.2621 (sec) ----------------
	+TotEng = -3360.4181 KinEng = 637.1633 Temp = 295.2418
	+PotEng = -3997.5814 E_bond = 0.4637 E_angle = 1.9214
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.3310
	+E_coul = 26991.2454 E_long = -31752.5430 Press = 181.3931
	+Volume = 10712.9875
	SHAKE stats (type/ave/delta) on step 1780000
	- 2 0.956983 6.87156e-06
	- 2 104.52 0.000560488
	----------------- Step 1780000 ----- CPU = 27075.0982 (sec) ----------------
	-TotEng = -3340.5956 KinEng = 617.4068 Temp = 286.0873
	-PotEng = -3958.0024 E_bond = 0.8769 E_angle = 0.4790
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 809.3797
	-E_coul = 27009.9428 E_long = -31778.6808 Press = 1129.6124
	-Volume = 10978.8122
	+ 2 0.957059 5.38437e-06
	+ 2 104.52 0.000419019
	+---------------- Step 1780000 ----- CPU = 16907.5118 (sec) ----------------
	+TotEng = -3298.3784 KinEng = 628.3212 Temp = 291.1447
	+PotEng = -3926.6996 E_bond = 1.1641 E_angle = 0.9835
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 664.1265
	+E_coul = 27156.4497 E_long = -31749.4234 Press = -1279.9064
	+Volume = 10945.6655
	SHAKE stats (type/ave/delta) on step 1785000
	- 2 0.957049 1.14992e-05
	- 2 104.52 0.000629848
	----------------- Step 1785000 ----- CPU = 27166.4647 (sec) ----------------
	-TotEng = -3391.2473 KinEng = 613.9361 Temp = 284.4791
	-PotEng = -4005.1835 E_bond = 1.1455 E_angle = 2.2853
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.9058
	-E_coul = 27008.9557 E_long = -31777.4757 Press = -452.7768
	-Volume = 11105.1507
	+ 2 0.956968 5.24313e-06
	+ 2 104.52 0.000451662
	+---------------- Step 1785000 ----- CPU = 16954.5314 (sec) ----------------
	+TotEng = -3226.7776 KinEng = 680.8960 Temp = 315.5062
	+PotEng = -3907.6736 E_bond = 0.4177 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 719.2967
	+E_coul = 27122.0885 E_long = -31751.3270 Press = -128.8159
	+Volume = 10988.1813
	SHAKE stats (type/ave/delta) on step 1790000
	- 2 0.956999 8.56447e-06
	- 2 104.52 0.000715827
	----------------- Step 1790000 ----- CPU = 27253.1271 (sec) ----------------
	-TotEng = -3276.7123 KinEng = 645.1402 Temp = 298.9381
	-PotEng = -3921.8524 E_bond = 0.3737 E_angle = 4.3067
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 800.7338
	-E_coul = 27051.8542 E_long = -31779.1208 Press = 2009.5172
	-Volume = 10722.9516
	+ 2 0.957003 8.02124e-06
	+ 2 104.52 0.000578169
	+---------------- Step 1790000 ----- CPU = 17002.4454 (sec) ----------------
	+TotEng = -3268.4936 KinEng = 642.2163 Temp = 297.5832
	+PotEng = -3910.7099 E_bond = 0.1629 E_angle = 2.3191
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 661.7239
	+E_coul = 27173.9636 E_long = -31748.8793 Press = -1275.1414
	+Volume = 10991.5887
	SHAKE stats (type/ave/delta) on step 1795000
	- 2 0.956965 1.25716e-05
	- 2 104.52 0.000905765
	----------------- Step 1795000 ----- CPU = 27319.8286 (sec) ----------------
	-TotEng = -3229.4387 KinEng = 675.9414 Temp = 313.2104
	-PotEng = -3905.3801 E_bond = 0.8664 E_angle = 0.8270
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.5659
	-E_coul = 27118.5042 E_long = -31780.1436 Press = 726.5488
	-Volume = 11183.6466
	+ 2 0.957013 6.97312e-06
	+ 2 104.52 0.000988257
	+---------------- Step 1795000 ----- CPU = 17050.4390 (sec) ----------------
	+TotEng = -3295.0182 KinEng = 630.6720 Temp = 292.2340
	+PotEng = -3925.6902 E_bond = 0.9083 E_angle = 3.4500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3560
	+E_coul = 27091.5483 E_long = -31750.9528 Press = -79.8259
	+Volume = 10981.6657
	SHAKE stats (type/ave/delta) on step 1800000
	- 2 0.957008 4.41162e-06
	- 2 104.52 0.00041673
	----------------- Step 1800000 ----- CPU = 27407.0125 (sec) ----------------
	-TotEng = -3276.4237 KinEng = 655.7539 Temp = 303.8561
	-PotEng = -3932.1776 E_bond = 1.1472 E_angle = 2.6210
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.2668
	-E_coul = 27118.7873 E_long = -31778.0000 Press = 11.6139
	-Volume = 10813.8278
	+ 2 0.95702 6.93158e-06
	+ 2 104.52 0.000506249
	+---------------- Step 1800000 ----- CPU = 17099.7196 (sec) ----------------
	+TotEng = -3312.8818 KinEng = 638.3369 Temp = 295.7856
	+PotEng = -3951.2187 E_bond = 1.1311 E_angle = 1.2660
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8602
	+E_coul = 27110.2224 E_long = -31747.6984 Press = -1091.9969
	+Volume = 11014.2672
	SHAKE stats (type/ave/delta) on step 1805000
	- 2 0.956962 1.16013e-05
	- 2 104.52 0.00106216
	----------------- Step 1805000 ----- CPU = 27491.6923 (sec) ----------------
	-TotEng = -3327.1637 KinEng = 644.6592 Temp = 298.7152
	-PotEng = -3971.8229 E_bond = 1.0252 E_angle = 1.2453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.1093
	-E_coul = 27044.0440 E_long = -31778.2468 Press = 347.2600
	-Volume = 10832.6040
	+ 2 0.956981 4.88911e-06
	+ 2 104.52 0.000412773
	+---------------- Step 1805000 ----- CPU = 17146.8009 (sec) ----------------
	+TotEng = -3232.3209 KinEng = 650.6020 Temp = 301.4689
	+PotEng = -3882.9228 E_bond = 0.1776 E_angle = 2.3098
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.1320
	+E_coul = 27196.8015 E_long = -31751.3438 Press = -1278.8063
	+Volume = 11139.2038
	SHAKE stats (type/ave/delta) on step 1810000
	- 2 0.957009 4.91247e-06
	- 2 104.52 0.000427988
	----------------- Step 1810000 ----- CPU = 27574.8539 (sec) ----------------
	-TotEng = -3258.7239 KinEng = 639.0535 Temp = 296.1177
	-PotEng = -3897.7774 E_bond = 2.1150 E_angle = 1.2100
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8201
	-E_coul = 27161.8225 E_long = -31780.7450 Press = -453.6082
	-Volume = 11167.7203
	+ 2 0.957051 1.11394e-05
	+ 2 104.52 0.000864921
	+---------------- Step 1810000 ----- CPU = 17193.9365 (sec) ----------------
	+TotEng = -3321.3415 KinEng = 660.8578 Temp = 306.2211
	+PotEng = -3982.1993 E_bond = 0.3863 E_angle = 1.7596
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.3887
	+E_coul = 27030.7224 E_long = -31749.4563 Press = -567.3155
	+Volume = 11211.9031
	SHAKE stats (type/ave/delta) on step 1815000
	- 2 0.957086 8.39627e-06
	- 2 104.52 0.000705228
	----------------- Step 1815000 ----- CPU = 27656.1936 (sec) ----------------
	-TotEng = -3229.8228 KinEng = 677.3030 Temp = 313.8413
	-PotEng = -3907.1258 E_bond = 1.1709 E_angle = 2.1953
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 755.3685
	-E_coul = 27110.7165 E_long = -31776.5770 Press = 732.4647
	-Volume = 11034.8696
	+ 2 0.957002 1.08104e-05
	+ 2 104.52 0.000740664
	+---------------- Step 1815000 ----- CPU = 17241.9393 (sec) ----------------
	+TotEng = -3314.7424 KinEng = 636.3426 Temp = 294.8616
	+PotEng = -3951.0850 E_bond = 0.2881 E_angle = 0.5109
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.5871
	+E_coul = 27037.5082 E_long = -31748.9793 Press = 464.4068
	+Volume = 10954.1973
	SHAKE stats (type/ave/delta) on step 1820000
	- 2 0.957014 5.86554e-06
	- 2 104.52 0.000483927
	----------------- Step 1820000 ----- CPU = 27720.6012 (sec) ----------------
	-TotEng = -3361.8753 KinEng = 656.6401 Temp = 304.2668
	-PotEng = -4018.5154 E_bond = 0.0748 E_angle = 2.2766
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.5512
	-E_coul = 26978.4494 E_long = -31776.8673 Press = 380.1535
	-Volume = 10891.2824
	+ 2 0.957029 9.62635e-06
	+ 2 104.52 0.00070259
	+---------------- Step 1820000 ----- CPU = 17290.4145 (sec) ----------------
	+TotEng = -3323.8340 KinEng = 665.7983 Temp = 308.5104
	+PotEng = -3989.6323 E_bond = 0.6003 E_angle = 1.2862
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.0746
	+E_coul = 26980.7572 E_long = -31750.3506 Press = 816.8822
	+Volume = 10806.4811
	SHAKE stats (type/ave/delta) on step 1825000
	- 2 0.956962 4.94251e-06
	- 2 104.52 0.000444885
	----------------- Step 1825000 ----- CPU = 27784.7831 (sec) ----------------
	-TotEng = -3331.8406 KinEng = 654.3497 Temp = 303.2055
	-PotEng = -3986.1903 E_bond = 0.4796 E_angle = 2.3808
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.5369
	-E_coul = 27060.5721 E_long = -31780.1599 Press = -715.0204
	-Volume = 11085.5425
	+ 2 0.956989 5.18216e-06
	+ 2 104.52 0.00041972
	+---------------- Step 1825000 ----- CPU = 17338.8986 (sec) ----------------
	+TotEng = -3272.6534 KinEng = 686.6804 Temp = 318.1865
	+PotEng = -3959.3338 E_bond = 0.5921 E_angle = 1.3878
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.4895
	+E_coul = 27071.2049 E_long = -31749.0080 Press = -716.1009
	+Volume = 10960.7777
	SHAKE stats (type/ave/delta) on step 1830000
	- 2 0.956982 5.8383e-06
	- 2 104.52 0.000708445
	----------------- Step 1830000 ----- CPU = 27866.5407 (sec) ----------------
	-TotEng = -3244.4183 KinEng = 671.0249 Temp = 310.9322
	-PotEng = -3915.4432 E_bond = 0.7674 E_angle = 3.1733
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.5134
	-E_coul = 27156.0233 E_long = -31776.9206 Press = -295.0817
	-Volume = 10948.0122
	+ 2 0.957022 8.48454e-06
	+ 2 104.52 0.000715748
	+---------------- Step 1830000 ----- CPU = 17386.0575 (sec) ----------------
	+TotEng = -3284.0812 KinEng = 632.4830 Temp = 293.0731
	+PotEng = -3916.5643 E_bond = 0.3031 E_angle = 2.0777
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9065
	+E_coul = 27078.3988 E_long = -31750.2504 Press = 267.4351
	+Volume = 11018.0211
	SHAKE stats (type/ave/delta) on step 1835000
	- 2 0.957 1.19134e-05
	- 2 104.52 0.000873816
	----------------- Step 1835000 ----- CPU = 27936.7099 (sec) ----------------
	-TotEng = -3354.6921 KinEng = 637.5772 Temp = 295.4336
	-PotEng = -3992.2693 E_bond = 1.5283 E_angle = 1.8542
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.5275
	-E_coul = 27029.5072 E_long = -31776.6864 Press = -23.8558
	-Volume = 10948.7577
	+ 2 0.95698 9.18021e-06
	+ 2 104.52 0.000649489
	+---------------- Step 1835000 ----- CPU = 17432.9557 (sec) ----------------
	+TotEng = -3293.0070 KinEng = 649.6134 Temp = 301.0108
	+PotEng = -3942.6204 E_bond = 0.4110 E_angle = 1.2443
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.8665
	+E_coul = 27097.9045 E_long = -31748.0467 Press = -739.6704
	+Volume = 10862.2215
	SHAKE stats (type/ave/delta) on step 1840000
	- 2 0.957024 1.4419e-05
	- 2 104.52 0.00107707
	----------------- Step 1840000 ----- CPU = 28002.3159 (sec) ----------------
	-TotEng = -3350.2879 KinEng = 595.2639 Temp = 275.8269
	-PotEng = -3945.5517 E_bond = 0.4578 E_angle = 3.6582
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.4515
	-E_coul = 27066.8073 E_long = -31779.9265 Press = 378.9104
	-Volume = 11028.4689
	+ 2 0.956944 5.23668e-06
	+ 2 104.52 0.000412864
	+---------------- Step 1840000 ----- CPU = 17481.4920 (sec) ----------------
	+TotEng = -3229.8366 KinEng = 686.9269 Temp = 318.3007
	+PotEng = -3916.7635 E_bond = 0.8337 E_angle = 0.6952
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.1328
	+E_coul = 27102.1333 E_long = -31747.5587 Press = -137.8772
	+Volume = 10996.8884
	SHAKE stats (type/ave/delta) on step 1845000
	- 2 0.957037 5.44329e-06
	- 2 104.52 0.000375051
	----------------- Step 1845000 ----- CPU = 28072.4541 (sec) ----------------
	-TotEng = -3307.4732 KinEng = 647.1965 Temp = 299.8909
	-PotEng = -3954.6696 E_bond = 0.3328 E_angle = 2.9741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5964
	-E_coul = 27040.7159 E_long = -31778.2889 Press = 728.1518
	-Volume = 10975.2530
	+ 2 0.956994 7.70533e-06
	+ 2 104.52 0.000694298
	+---------------- Step 1845000 ----- CPU = 17529.4180 (sec) ----------------
	+TotEng = -3262.0435 KinEng = 669.6394 Temp = 310.2903
	+PotEng = -3931.6829 E_bond = 0.2799 E_angle = 2.6457
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.2879
	+E_coul = 27099.1729 E_long = -31747.0693 Press = -558.0121
	+Volume = 10920.4692
	SHAKE stats (type/ave/delta) on step 1850000
	- 2 0.957006 7.51601e-06
	- 2 104.52 0.000676669
	----------------- Step 1850000 ----- CPU = 28152.1676 (sec) ----------------
	-TotEng = -3278.6088 KinEng = 687.0639 Temp = 318.3642
	-PotEng = -3965.6728 E_bond = 0.9097 E_angle = 1.7185
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4472
	-E_coul = 27084.4847 E_long = -31779.2328 Press = -346.4452
	-Volume = 11051.7877
	+ 2 0.957028 5.41048e-06
	+ 2 104.52 0.000667842
	+---------------- Step 1850000 ----- CPU = 17576.6685 (sec) ----------------
	+TotEng = -3331.5548 KinEng = 627.1192 Temp = 290.5877
	+PotEng = -3958.6740 E_bond = 0.2633 E_angle = 1.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.7115
	+E_coul = 27040.4780 E_long = -31750.8321 Press = 126.3032
	+Volume = 10879.1102
	SHAKE stats (type/ave/delta) on step 1855000
	- 2 0.956973 5.15652e-06
	- 2 104.52 0.000407245
	----------------- Step 1855000 ----- CPU = 28216.9275 (sec) ----------------
	-TotEng = -3217.8975 KinEng = 673.0781 Temp = 311.8836
	-PotEng = -3890.9756 E_bond = 1.0286 E_angle = 3.5944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.2422
	-E_coul = 27167.8101 E_long = -31775.6509 Press = -15.1586
	-Volume = 10905.5813
	+ 2 0.957058 5.41911e-06
	+ 2 104.52 0.000441614
	+---------------- Step 1855000 ----- CPU = 17624.4367 (sec) ----------------
	+TotEng = -3345.9467 KinEng = 634.2141 Temp = 293.8753
	+PotEng = -3980.1608 E_bond = 0.4085 E_angle = 1.2901
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6473
	+E_coul = 26936.6253 E_long = -31751.1321 Press = 1607.1853
	+Volume = 10774.3907
	SHAKE stats (type/ave/delta) on step 1860000
	- 2 0.956968 1.04948e-05
	- 2 104.52 0.000859034
	----------------- Step 1860000 ----- CPU = 28281.4561 (sec) ----------------
	-TotEng = -3282.4317 KinEng = 649.4144 Temp = 300.9186
	-PotEng = -3931.8461 E_bond = 0.8112 E_angle = 1.1244
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.1376
	-E_coul = 27083.5622 E_long = -31776.4815 Press = 438.6013
	-Volume = 10828.3064
	+ 2 0.956991 1.03478e-05
	+ 2 104.52 0.000775298
	+---------------- Step 1860000 ----- CPU = 17672.5186 (sec) ----------------
	+TotEng = -3330.1585 KinEng = 641.4989 Temp = 297.2508
	+PotEng = -3971.6574 E_bond = 0.3196 E_angle = 3.3270
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 819.4872
	+E_coul = 26956.6014 E_long = -31751.3926 Press = 1679.9321
	+Volume = 10841.5308
	SHAKE stats (type/ave/delta) on step 1865000
	- 2 0.957034 6.33352e-06
	- 2 104.52 0.000523436
	----------------- Step 1865000 ----- CPU = 28347.0616 (sec) ----------------
	-TotEng = -3226.4448 KinEng = 683.0033 Temp = 316.4827
	-PotEng = -3909.4482 E_bond = 1.9018 E_angle = 2.5889
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.7233
	-E_coul = 27082.0013 E_long = -31775.6634 Press = 1106.3616
	-Volume = 10941.5457
	+ 2 0.957018 9.25151e-06
	+ 2 104.52 0.000518742
	+---------------- Step 1865000 ----- CPU = 17720.1826 (sec) ----------------
	+TotEng = -3241.6151 KinEng = 661.4189 Temp = 306.4811
	+PotEng = -3903.0340 E_bond = 1.0296 E_angle = 3.8453
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.9270
	+E_coul = 27149.7583 E_long = -31747.5941 Press = -908.2741
	+Volume = 11150.3296
	SHAKE stats (type/ave/delta) on step 1870000
	- 2 0.957009 6.22157e-06
	- 2 104.52 0.000606878
	----------------- Step 1870000 ----- CPU = 28413.3223 (sec) ----------------
	-TotEng = -3259.8588 KinEng = 663.7077 Temp = 307.5417
	-PotEng = -3923.5665 E_bond = 0.4238 E_angle = 2.2907
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.4358
	-E_coul = 27150.7131 E_long = -31777.4298 Press = -323.8681
	-Volume = 10926.1449
	+ 2 0.956989 7.52495e-06
	+ 2 104.52 0.000555657
	+---------------- Step 1870000 ----- CPU = 17769.1901 (sec) ----------------
	+TotEng = -3242.4778 KinEng = 647.6245 Temp = 300.0892
	+PotEng = -3890.1023 E_bond = 0.5498 E_angle = 0.9332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 668.0074
	+E_coul = 27188.9568 E_long = -31748.5495 Press = -1181.1208
	+Volume = 11158.5981
	SHAKE stats (type/ave/delta) on step 1875000
	- 2 0.956941 4.20104e-06
	- 2 104.52 0.000425677
	----------------- Step 1875000 ----- CPU = 28477.5943 (sec) ----------------
	-TotEng = -3231.3419 KinEng = 671.1129 Temp = 310.9730
	-PotEng = -3902.4548 E_bond = 0.9506 E_angle = 3.5366
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.4064
	-E_coul = 27131.3027 E_long = -31778.6511 Press = 1178.8873
	-Volume = 10547.2817
	+ 2 0.956981 6.26729e-06
	+ 2 104.52 0.000588086
	+---------------- Step 1875000 ----- CPU = 17818.3703 (sec) ----------------
	+TotEng = -3266.8891 KinEng = 621.2403 Temp = 287.8636
	+PotEng = -3888.1294 E_bond = 0.3027 E_angle = 1.6760
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.0695
	+E_coul = 27156.2096 E_long = -31747.3872 Press = -436.4172
	+Volume = 10922.1027
	SHAKE stats (type/ave/delta) on step 1880000
	- 2 0.956933 6.54721e-06
	- 2 104.52 0.000482562
	----------------- Step 1880000 ----- CPU = 28540.1011 (sec) ----------------
	-TotEng = -3254.6259 KinEng = 654.2797 Temp = 303.1730
	-PotEng = -3908.9056 E_bond = 1.8107 E_angle = 1.8040
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.0861
	-E_coul = 27102.5191 E_long = -31777.1254 Press = 1110.7949
	-Volume = 10920.3070
	+ 2 0.95703 6.63971e-06
	+ 2 104.52 0.000781721
	+---------------- Step 1880000 ----- CPU = 17864.2424 (sec) ----------------
	+TotEng = -3294.0889 KinEng = 622.7963 Temp = 288.5846
	+PotEng = -3916.8852 E_bond = 0.6381 E_angle = 2.4262
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4655
	+E_coul = 27061.3962 E_long = -31745.8113 Press = 671.5885
	+Volume = 10762.0882
	SHAKE stats (type/ave/delta) on step 1885000
	- 2 0.956978 9.05674e-06
	- 2 104.52 0.000726324
	----------------- Step 1885000 ----- CPU = 28601.6056 (sec) ----------------
	-TotEng = -3270.6080 KinEng = 660.3566 Temp = 305.9889
	-PotEng = -3930.9646 E_bond = 0.4171 E_angle = 2.7000
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.6534
	-E_coul = 27089.9828 E_long = -31778.7179 Press = 340.1032
	-Volume = 11012.0676
	+ 2 0.95693 9.03421e-06
	+ 2 104.52 0.000907257
	+---------------- Step 1885000 ----- CPU = 17909.6522 (sec) ----------------
	+TotEng = -3307.5771 KinEng = 637.7385 Temp = 295.5083
	+PotEng = -3945.3156 E_bond = 0.5084 E_angle = 2.2438
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.8933
	+E_coul = 26996.8627 E_long = -31751.8238 Press = 1194.9314
	+Volume = 11133.1582
	SHAKE stats (type/ave/delta) on step 1890000
	- 2 0.957018 6.24544e-06
	- 2 104.52 0.000478015
	----------------- Step 1890000 ----- CPU = 28664.2576 (sec) ----------------
	-TotEng = -3317.4233 KinEng = 661.0393 Temp = 306.3052
	-PotEng = -3978.4626 E_bond = 1.1290 E_angle = 1.4239
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 753.5594
	-E_coul = 27044.2558 E_long = -31778.8307 Press = 354.6521
	-Volume = 10823.3793
	+ 2 0.957025 7.4175e-06
	+ 2 104.52 0.00066564
	+---------------- Step 1890000 ----- CPU = 17954.5091 (sec) ----------------
	+TotEng = -3240.4298 KinEng = 668.5728 Temp = 309.7960
	+PotEng = -3909.0027 E_bond = 0.5319 E_angle = 2.5619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.6674
	+E_coul = 27078.0278 E_long = -31747.7917 Press = 556.0189
	+Volume = 10921.5065
	SHAKE stats (type/ave/delta) on step 1895000
	- 2 0.957003 4.74639e-06
	- 2 104.52 0.000459602
	----------------- Step 1895000 ----- CPU = 28725.0644 (sec) ----------------
	-TotEng = -3283.8974 KinEng = 632.7442 Temp = 293.1942
	-PotEng = -3916.6416 E_bond = 1.5579 E_angle = 1.1832
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.8671
	-E_coul = 27180.8751 E_long = -31777.1249 Press = -1087.7633
	-Volume = 11007.2656
	+ 2 0.957034 1.19466e-05
	+ 2 104.52 0.00097535
	+---------------- Step 1895000 ----- CPU = 17999.4990 (sec) ----------------
	+TotEng = -3326.6861 KinEng = 634.4384 Temp = 293.9792
	+PotEng = -3961.1245 E_bond = 0.1713 E_angle = 1.1006
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 785.7327
	+E_coul = 27000.9857 E_long = -31749.1148 Press = 1196.0336
	+Volume = 10645.6591
	SHAKE stats (type/ave/delta) on step 1900000
	- 2 0.956983 9.22166e-06
	- 2 104.52 0.000642766
	----------------- Step 1900000 ----- CPU = 28787.9122 (sec) ----------------
	-TotEng = -3353.3330 KinEng = 633.9621 Temp = 293.7585
	-PotEng = -3987.2951 E_bond = 0.5655 E_angle = 1.2339
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7145
	-E_coul = 26993.2567 E_long = -31780.0657 Press = 740.5237
	-Volume = 11006.2220
	+ 2 0.957034 1.24478e-05
	+ 2 104.52 0.000897461
	+---------------- Step 1900000 ----- CPU = 18044.6522 (sec) ----------------
	+TotEng = -3239.3010 KinEng = 697.9023 Temp = 323.3864
	+PotEng = -3937.2033 E_bond = 0.8831 E_angle = 1.0282
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.2103
	+E_coul = 27068.0642 E_long = -31749.3890 Press = 36.0125
	+Volume = 11121.9286
	SHAKE stats (type/ave/delta) on step 1905000
	- 2 0.957017 8.02149e-06
	- 2 104.52 0.000576531
	----------------- Step 1905000 ----- CPU = 28852.9331 (sec) ----------------
	-TotEng = -3306.1911 KinEng = 642.0934 Temp = 297.5263
	-PotEng = -3948.2845 E_bond = 1.2722 E_angle = 1.8103
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 798.9614
	-E_coul = 27027.2072 E_long = -31777.5355 Press = 1337.2840
	-Volume = 10805.2682
	+ 2 0.956975 4.52973e-06
	+ 2 104.52 0.000389187
	+---------------- Step 1905000 ----- CPU = 18091.5741 (sec) ----------------
	+TotEng = -3260.6272 KinEng = 674.5097 Temp = 312.5470
	+PotEng = -3935.1369 E_bond = 2.1539 E_angle = 1.0671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.4018
	+E_coul = 27078.9640 E_long = -31750.7236 Press = 216.9086
	+Volume = 10998.6536
	SHAKE stats (type/ave/delta) on step 1910000
	- 2 0.957027 4.73263e-06
	- 2 104.52 0.000416799
	----------------- Step 1910000 ----- CPU = 28918.8071 (sec) ----------------
	-TotEng = -3271.6965 KinEng = 672.6166 Temp = 311.6698
	-PotEng = -3944.3131 E_bond = 0.7860 E_angle = 0.8849
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.7043
	-E_coul = 27045.8468 E_long = -31775.5352 Press = 849.3968
	-Volume = 10974.8637
	+ 2 0.957026 9.9742e-06
	+ 2 104.52 0.000586233
	+---------------- Step 1910000 ----- CPU = 18138.8520 (sec) ----------------
	+TotEng = -3417.3651 KinEng = 601.9276 Temp = 278.9147
	+PotEng = -4019.2927 E_bond = 0.2698 E_angle = 2.9197
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 775.5909
	+E_coul = 26952.8723 E_long = -31750.9453 Press = 295.6613
	+Volume = 10689.8262
	SHAKE stats (type/ave/delta) on step 1915000
	- 2 0.957019 6.00393e-06
	- 2 104.52 0.000451946
	----------------- Step 1915000 ----- CPU = 28984.9623 (sec) ----------------
	-TotEng = -3275.4239 KinEng = 630.1473 Temp = 291.9908
	-PotEng = -3905.5712 E_bond = 1.3532 E_angle = 0.5854
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.1800
	-E_coul = 27121.4608 E_long = -31776.1505 Press = 261.0154
	-Volume = 11036.9153
	+ 2 0.956985 5.37883e-06
	+ 2 104.52 0.000549334
	+---------------- Step 1915000 ----- CPU = 18185.5878 (sec) ----------------
	+TotEng = -3254.3251 KinEng = 672.4284 Temp = 311.5826
	+PotEng = -3926.7536 E_bond = 0.2940 E_angle = 0.4070
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.0404
	+E_coul = 27083.6649 E_long = -31752.1599 Press = 401.4894
	+Volume = 10879.3753
	SHAKE stats (type/ave/delta) on step 1920000
	- 2 0.957047 5.62246e-06
	- 2 104.52 0.000463665
	----------------- Step 1920000 ----- CPU = 29051.1409 (sec) ----------------
	-TotEng = -3357.6664 KinEng = 633.2962 Temp = 293.4499
	-PotEng = -3990.9626 E_bond = 0.1754 E_angle = 0.4534
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 765.6944
	-E_coul = 27024.4417 E_long = -31781.7275 Press = 62.3066
	-Volume = 10974.9025
	+ 2 0.957025 1.61898e-05
	+ 2 104.52 0.00110062
	+---------------- Step 1920000 ----- CPU = 18232.4116 (sec) ----------------
	+TotEng = -3341.1011 KinEng = 625.9902 Temp = 290.0645
	+PotEng = -3967.0913 E_bond = 0.3944 E_angle = 2.1670
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.9077
	+E_coul = 27041.1878 E_long = -31747.7481 Press = -763.8650
	+Volume = 11170.6723
	SHAKE stats (type/ave/delta) on step 1925000
	- 2 0.956989 1.11178e-05
	- 2 104.52 0.000859407
	----------------- Step 1925000 ----- CPU = 29116.5093 (sec) ----------------
	-TotEng = -3307.3822 KinEng = 643.4174 Temp = 298.1398
	-PotEng = -3950.7996 E_bond = 0.5824 E_angle = 0.2529
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 781.4588
	-E_coul = 27042.2706 E_long = -31775.3643 Press = 520.9424
	-Volume = 11015.1831
	+ 2 0.956914 5.28371e-06
	+ 2 104.52 0.000391139
	+---------------- Step 1925000 ----- CPU = 18279.4666 (sec) ----------------
	+TotEng = -3285.5718 KinEng = 635.3428 Temp = 294.3983
	+PotEng = -3920.9146 E_bond = 0.1209 E_angle = 2.2458
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1898
	+E_coul = 27111.7529 E_long = -31751.2239 Press = -109.0280
	+Volume = 10924.7078
	SHAKE stats (type/ave/delta) on step 1930000
	- 2 0.956976 1.10639e-05
	- 2 104.52 0.00127186
	----------------- Step 1930000 ----- CPU = 29180.5608 (sec) ----------------
	-TotEng = -3275.6911 KinEng = 640.7121 Temp = 296.8862
	-PotEng = -3916.4032 E_bond = 1.3916 E_angle = 1.2235
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.4783
	-E_coul = 27084.2018 E_long = -31775.6985 Press = 892.4036
	-Volume = 10999.7975
	+ 2 0.957014 4.53313e-06
	+ 2 104.52 0.000479246
	+---------------- Step 1930000 ----- CPU = 18328.1103 (sec) ----------------
	+TotEng = -3296.8799 KinEng = 643.7853 Temp = 298.3102
	+PotEng = -3940.6652 E_bond = 0.7956 E_angle = 0.7532
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.8859
	+E_coul = 27047.1291 E_long = -31751.2291 Press = 857.0773
	+Volume = 10560.4265
	SHAKE stats (type/ave/delta) on step 1935000
	- 2 0.956994 1.61279e-05
	- 2 104.52 0.00182653
	----------------- Step 1935000 ----- CPU = 29246.1957 (sec) ----------------
	-TotEng = -3250.9879 KinEng = 651.5375 Temp = 301.9024
	-PotEng = -3902.5254 E_bond = 1.6283 E_angle = 0.5683
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.9870
	-E_coul = 27177.3835 E_long = -31778.0925 Press = -350.4390
	-Volume = 10751.1961
	+ 2 0.957041 1.18176e-05
	+ 2 104.52 0.00159301
	+---------------- Step 1935000 ----- CPU = 18376.2626 (sec) ----------------
	+TotEng = -3230.7787 KinEng = 661.3625 Temp = 306.4550
	+PotEng = -3892.1413 E_bond = 0.2265 E_angle = 2.3255
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.9690
	+E_coul = 27142.6969 E_long = -31750.3591 Press = -255.5311
	+Volume = 10940.8308
	SHAKE stats (type/ave/delta) on step 1940000
	- 2 0.957038 1.06424e-05
	- 2 104.52 0.000922111
	----------------- Step 1940000 ----- CPU = 29310.9856 (sec) ----------------
	-TotEng = -3290.0413 KinEng = 635.7195 Temp = 294.5728
	-PotEng = -3925.7607 E_bond = 1.0436 E_angle = 0.8869
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.2939
	-E_coul = 27118.0960 E_long = -31778.0811 Press = 335.1014
	-Volume = 10867.2671
	+ 2 0.957048 6.72563e-06
	+ 2 104.52 0.000565267
	+---------------- Step 1940000 ----- CPU = 18424.3004 (sec) ----------------
	+TotEng = -3321.0468 KinEng = 617.2479 Temp = 286.0137
	+PotEng = -3938.2948 E_bond = 0.0801 E_angle = 1.7500
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.5590
	+E_coul = 27062.3778 E_long = -31747.0617 Press = 340.2120
	+Volume = 10860.1442
	SHAKE stats (type/ave/delta) on step 1945000
	- 2 0.957026 1.10782e-05
	- 2 104.52 0.00117874
	----------------- Step 1945000 ----- CPU = 29376.2227 (sec) ----------------
	-TotEng = -3280.9359 KinEng = 677.6668 Temp = 314.0099
	-PotEng = -3958.6027 E_bond = 0.9889 E_angle = 1.4522
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 799.1271
	-E_coul = 27017.2012 E_long = -31777.3722 Press = 1464.7502
	-Volume = 10754.1371
	+ 2 0.956916 5.36824e-06
	+ 2 104.52 0.000429312
	+---------------- Step 1945000 ----- CPU = 18471.8353 (sec) ----------------
	+TotEng = -3289.9765 KinEng = 646.4698 Temp = 299.5542
	+PotEng = -3936.4463 E_bond = 0.3661 E_angle = 2.1288
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.5327
	+E_coul = 27046.9168 E_long = -31749.3908 Press = 985.1292
	+Volume = 10801.3677
	SHAKE stats (type/ave/delta) on step 1950000
	- 2 0.957032 6.4266e-06
	- 2 104.52 0.000497145
	----------------- Step 1950000 ----- CPU = 29442.5471 (sec) ----------------
	-TotEng = -3235.2893 KinEng = 671.2052 Temp = 311.0158
	-PotEng = -3906.4945 E_bond = 0.8539 E_angle = 0.9108
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.3506
	-E_coul = 27087.7344 E_long = -31778.3443 Press = 1326.0196
	-Volume = 10867.8898
	+ 2 0.957012 9.27986e-06
	+ 2 104.52 0.00100077
	+---------------- Step 1950000 ----- CPU = 18518.5888 (sec) ----------------
	+TotEng = -3312.6330 KinEng = 647.5653 Temp = 300.0618
	+PotEng = -3960.1982 E_bond = 1.0316 E_angle = 3.8407
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0986
	+E_coul = 27025.7606 E_long = -31746.9297 Press = 214.5777
	+Volume = 10866.3955
	SHAKE stats (type/ave/delta) on step 1955000
	- 2 0.956958 6.06217e-06
	- 2 104.52 0.000715866
	----------------- Step 1955000 ----- CPU = 29509.6192 (sec) ----------------
	-TotEng = -3302.2348 KinEng = 637.6841 Temp = 295.4832
	-PotEng = -3939.9189 E_bond = 2.2866 E_angle = 0.8563
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.2043
	-E_coul = 27106.2271 E_long = -31779.4932 Press = -184.1241
	-Volume = 10883.4546
	+ 2 0.957019 5.03313e-06
	+ 2 104.52 0.000444461
	+---------------- Step 1955000 ----- CPU = 18566.6427 (sec) ----------------
	+TotEng = -3299.6177 KinEng = 635.9300 Temp = 294.6703
	+PotEng = -3935.5476 E_bond = 0.3444 E_angle = 2.8173
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 695.3588
	+E_coul = 27115.9241 E_long = -31749.9923 Press = -719.9741
	+Volume = 10891.1775
	SHAKE stats (type/ave/delta) on step 1960000
	- 2 0.95704 5.90471e-06
	- 2 104.52 0.000510709
	----------------- Step 1960000 ----- CPU = 29575.0895 (sec) ----------------
	-TotEng = -3271.2504 KinEng = 686.2332 Temp = 317.9793
	-PotEng = -3957.4836 E_bond = 1.4680 E_angle = 1.2209
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 783.8737
	-E_coul = 27032.7029 E_long = -31776.7491 Press = 1122.0261
	-Volume = 10846.3061
	+ 2 0.956975 6.86254e-06
	+ 2 104.52 0.000709852
	+---------------- Step 1960000 ----- CPU = 18615.3196 (sec) ----------------
	+TotEng = -3264.4478 KinEng = 649.5471 Temp = 300.9801
	+PotEng = -3913.9949 E_bond = 0.2355 E_angle = 2.2671
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.8609
	+E_coul = 27085.8350 E_long = -31751.1933 Press = 613.8153
	+Volume = 10773.5984
	SHAKE stats (type/ave/delta) on step 1965000
	- 2 0.956979 6.19686e-06
	- 2 104.52 0.000551312
	----------------- Step 1965000 ----- CPU = 29638.2517 (sec) ----------------
	-TotEng = -3341.0217 KinEng = 639.7286 Temp = 296.4305
	-PotEng = -3980.7502 E_bond = 2.2594 E_angle = 0.3345
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.5477
	-E_coul = 27024.7401 E_long = -31778.6319 Press = -183.2838
	-Volume = 11125.5518
	+ 2 0.957 7.48116e-06
	+ 2 104.52 0.000459164
	+---------------- Step 1965000 ----- CPU = 18663.4934 (sec) ----------------
	+TotEng = -3322.9824 KinEng = 652.2888 Temp = 302.2505
	+PotEng = -3975.2712 E_bond = 0.3637 E_angle = 0.6665
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2514
	+E_coul = 27005.6733 E_long = -31748.2262 Press = -153.9879
	+Volume = 11231.0012
	SHAKE stats (type/ave/delta) on step 1970000
	- 2 0.957027 5.36888e-06
	- 2 104.52 0.000615453
	----------------- Step 1970000 ----- CPU = 29705.2746 (sec) ----------------
	-TotEng = -3277.5560 KinEng = 624.5447 Temp = 289.3948
	-PotEng = -3902.1007 E_bond = 1.0670 E_angle = 1.3964
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.3627
	-E_coul = 27143.7200 E_long = -31778.6468 Press = 176.9743
	-Volume = 11015.5389
	+ 2 0.957044 5.35292e-06
	+ 2 104.52 0.000422773
	+---------------- Step 1970000 ----- CPU = 18711.6174 (sec) ----------------
	+TotEng = -3317.1446 KinEng = 658.9019 Temp = 305.3148
	+PotEng = -3976.0465 E_bond = 0.4373 E_angle = 1.6908
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.5361
	+E_coul = 26989.7209 E_long = -31747.4315 Press = 625.1350
	+Volume = 10975.2324
	SHAKE stats (type/ave/delta) on step 1975000
	- 2 0.957044 6.15801e-06
	- 2 104.52 0.000490133
	----------------- Step 1975000 ----- CPU = 29784.3898 (sec) ----------------
	-TotEng = -3291.4088 KinEng = 679.1366 Temp = 314.6910
	-PotEng = -3970.5455 E_bond = 0.9529 E_angle = 0.9527
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 743.3820
	-E_coul = 27064.2056 E_long = -31780.0387 Press = -262.9559
	-Volume = 11077.0196
	+ 2 0.956979 1.66328e-05
	+ 2 104.52 0.00145478
	+---------------- Step 1975000 ----- CPU = 18759.4249 (sec) ----------------
	+TotEng = -3290.4545 KinEng = 675.5816 Temp = 313.0437
	+PotEng = -3966.0360 E_bond = 0.3040 E_angle = 0.2237
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.7670
	+E_coul = 27099.8929 E_long = -31750.2236 Press = -990.2472
	+Volume = 10785.3905
	SHAKE stats (type/ave/delta) on step 1980000
	- 2 0.956983 1.56352e-05
	- 2 104.52 0.00132622
	----------------- Step 1980000 ----- CPU = 29848.7570 (sec) ----------------
	-TotEng = -3361.8536 KinEng = 637.2093 Temp = 295.2631
	-PotEng = -3999.0629 E_bond = 1.4200 E_angle = 1.0933
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 761.9851
	-E_coul = 27014.6243 E_long = -31778.1855 Press = -310.7007
	-Volume = 10989.5114
	+ 2 0.957032 6.77974e-06
	+ 2 104.52 0.000521541
	+---------------- Step 1980000 ----- CPU = 18808.1025 (sec) ----------------
	+TotEng = -3292.0177 KinEng = 636.1412 Temp = 294.7682
	+PotEng = -3928.1589 E_bond = 0.7041 E_angle = 0.3963
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4336
	+E_coul = 27071.9242 E_long = -31749.6171 Press = 691.7816
	+Volume = 10899.3617
	SHAKE stats (type/ave/delta) on step 1985000
	- 2 0.956961 5.34493e-06
	- 2 104.52 0.000400116
	----------------- Step 1985000 ----- CPU = 29921.6906 (sec) ----------------
	-TotEng = -3304.1194 KinEng = 646.8577 Temp = 299.7339
	-PotEng = -3950.9771 E_bond = 1.3752 E_angle = 1.1888
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5112
	-E_coul = 27079.6997 E_long = -31775.7519 Press = -171.4031
	-Volume = 11168.4864
	+ 2 0.956958 1.04752e-05
	+ 2 104.52 0.00072358
	+---------------- Step 1985000 ----- CPU = 18855.4614 (sec) ----------------
	+TotEng = -3348.1639 KinEng = 614.1750 Temp = 284.5898
	+PotEng = -3962.3389 E_bond = 0.4882 E_angle = 1.8857
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.1505
	+E_coul = 27082.9387 E_long = -31751.8020 Press = -843.4925
	+Volume = 10918.6511
	SHAKE stats (type/ave/delta) on step 1990000
	- 2 0.956996 8.18309e-06
	- 2 104.52 0.000638091
	----------------- Step 1990000 ----- CPU = 29994.0304 (sec) ----------------
	-TotEng = -3303.2861 KinEng = 642.5138 Temp = 297.7211
	-PotEng = -3945.7999 E_bond = 0.7444 E_angle = 0.9592
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4185
	-E_coul = 27098.4872 E_long = -31778.4092 Press = 12.5302
	-Volume = 10884.4844
	+ 2 0.957032 8.47668e-06
	+ 2 104.52 0.000598888
	+---------------- Step 1990000 ----- CPU = 18902.8836 (sec) ----------------
	+TotEng = -3281.2545 KinEng = 612.1552 Temp = 283.6539
	+PotEng = -3893.4097 E_bond = 0.7230 E_angle = 2.8343
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.0068
	+E_coul = 27148.2189 E_long = -31750.1927 Press = -268.0338
	+Volume = 10956.8471
	SHAKE stats (type/ave/delta) on step 1995000
	- 2 0.957015 6.26358e-06
	- 2 104.52 0.000546944
	----------------- Step 1995000 ----- CPU = 30059.4186 (sec) ----------------
	-TotEng = -3207.7493 KinEng = 668.9188 Temp = 309.9563
	-PotEng = -3876.6681 E_bond = 0.7407 E_angle = 1.5133
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 660.8408
	-E_coul = 27236.5443 E_long = -31776.3072 Press = -1373.7743
	-Volume = 11178.4541
	+ 2 0.956948 5.42179e-06
	+ 2 104.52 0.000437835
	+---------------- Step 1995000 ----- CPU = 18950.2487 (sec) ----------------
	+TotEng = -3299.6200 KinEng = 638.2410 Temp = 295.7412
	+PotEng = -3937.8611 E_bond = 1.4707 E_angle = 2.9914
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.7229
	+E_coul = 27061.7749 E_long = -31746.8210 Press = -73.2093
	+Volume = 11009.5016
	SHAKE stats (type/ave/delta) on step 2000000
	- 2 0.956992 8.22936e-06
	- 2 104.52 0.00070924
	----------------- Step 2000000 ----- CPU = 30140.4406 (sec) ----------------
	-TotEng = -3339.3395 KinEng = 640.6095 Temp = 296.8387
	-PotEng = -3979.9490 E_bond = 0.1542 E_angle = 0.9815
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.2722
	-E_coul = 27096.9234 E_long = -31779.2804 Press = -1269.5483
	-Volume = 11003.9638
	+ 2 0.95699 1.51915e-05
	+ 2 104.52 0.00126332
	+---------------- Step 2000000 ----- CPU = 18999.3153 (sec) ----------------
	+TotEng = -3312.1855 KinEng = 659.8600 Temp = 305.7588
	+PotEng = -3972.0455 E_bond = 0.5054 E_angle = 0.4477
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.4284
	+E_coul = 27005.6492 E_long = -31750.0762 Press = 198.8465
	+Volume = 10960.6708
	SHAKE stats (type/ave/delta) on step 2005000
	- 2 0.956978 1.22347e-05
	- 2 104.52 0.000825727
	----------------- Step 2005000 ----- CPU = 30218.9937 (sec) ----------------
	-TotEng = -3303.1401 KinEng = 657.7231 Temp = 304.7686
	-PotEng = -3960.8631 E_bond = 0.6596 E_angle = 1.2266
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.0074
	-E_coul = 27082.2503 E_long = -31780.0070 Press = 238.2888
	-Volume = 10673.7552
	+ 2 0.956972 4.81901e-06
	+ 2 104.52 0.00044785
	+---------------- Step 2005000 ----- CPU = 19045.5510 (sec) ----------------
	+TotEng = -3315.4310 KinEng = 662.3425 Temp = 306.9091
	+PotEng = -3977.7735 E_bond = 0.4126 E_angle = 2.6680
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.1100
	+E_coul = 26997.3730 E_long = -31749.3371 Press = 354.9497
	+Volume = 10969.8433
	SHAKE stats (type/ave/delta) on step 2010000
	- 2 0.95703 9.79211e-06
	- 2 104.52 0.000643983
	----------------- Step 2010000 ----- CPU = 30295.5775 (sec) ----------------
	-TotEng = -3304.5200 KinEng = 675.7483 Temp = 313.1209
	-PotEng = -3980.2683 E_bond = 0.9428 E_angle = 0.8552
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.9868
	-E_coul = 27050.7484 E_long = -31779.8015 Press = -71.6345
	-Volume = 10798.0914
	+ 2 0.957005 4.98282e-06
	+ 2 104.52 0.00045669
	+---------------- Step 2010000 ----- CPU = 19090.8825 (sec) ----------------
	+TotEng = -3223.9319 KinEng = 650.9050 Temp = 301.6093
	+PotEng = -3874.8369 E_bond = 1.3548 E_angle = 3.5441
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 688.6165
	+E_coul = 27180.9099 E_long = -31749.2621 Press = -401.9366
	+Volume = 11036.8142
	SHAKE stats (type/ave/delta) on step 2015000
	- 2 0.957034 9.83585e-06
	- 2 104.52 0.000915502
	----------------- Step 2015000 ----- CPU = 30366.2403 (sec) ----------------
	-TotEng = -3263.1031 KinEng = 670.1823 Temp = 310.5418
	-PotEng = -3933.2854 E_bond = 0.2355 E_angle = 1.8717
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 709.2953
	-E_coul = 27134.5644 E_long = -31779.2524 Press = -364.4276
	-Volume = 10838.6634
	+ 2 0.957013 5.52199e-06
	+ 2 104.52 0.000483286
	+---------------- Step 2015000 ----- CPU = 19134.9135 (sec) ----------------
	+TotEng = -3265.6689 KinEng = 640.3774 Temp = 296.7311
	+PotEng = -3906.0463 E_bond = 0.7239 E_angle = 3.5761
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.4203
	+E_coul = 27084.3129 E_long = -31747.0796 Press = 459.1591
	+Volume = 10821.0179
	SHAKE stats (type/ave/delta) on step 2020000
	- 2 0.957037 5.48492e-06
	- 2 104.52 0.000378942
	----------------- Step 2020000 ----- CPU = 30451.2450 (sec) ----------------
	-TotEng = -3250.6262 KinEng = 646.2356 Temp = 299.4456
	-PotEng = -3896.8618 E_bond = 0.6747 E_angle = 0.8753
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.1462
	-E_coul = 27184.3010 E_long = -31776.8590 Press = -413.9370
	-Volume = 10899.6431
	+ 2 0.956982 5.6307e-06
	+ 2 104.52 0.000455085
	+---------------- Step 2020000 ----- CPU = 19180.0909 (sec) ----------------
	+TotEng = -3254.3339 KinEng = 670.0197 Temp = 310.4665
	+PotEng = -3924.3536 E_bond = 0.2799 E_angle = 3.0853
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 771.7483
	+E_coul = 27052.6744 E_long = -31752.1416 Press = 596.5823
	+Volume = 11100.4221
	SHAKE stats (type/ave/delta) on step 2025000
	- 2 0.956984 5.61358e-06
	- 2 104.52 0.000511138
	----------------- Step 2025000 ----- CPU = 30529.4716 (sec) ----------------
	-TotEng = -3342.3724 KinEng = 607.6919 Temp = 281.5857
	-PotEng = -3950.0644 E_bond = 0.9198 E_angle = 1.1927
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.8359
	-E_coul = 27119.1434 E_long = -31776.1561 Press = -926.7017
	-Volume = 10730.2821
	+ 2 0.956944 5.46685e-06
	+ 2 104.52 0.000457487
	+---------------- Step 2025000 ----- CPU = 19224.2382 (sec) ----------------
	+TotEng = -3306.3358 KinEng = 651.3049 Temp = 301.7946
	+PotEng = -3957.6407 E_bond = 0.5319 E_angle = 1.4870
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 689.5396
	+E_coul = 27100.8937 E_long = -31750.0929 Press = -1295.1560
	+Volume = 11012.2204
	SHAKE stats (type/ave/delta) on step 2030000
	- 2 0.956967 6.54924e-06
	- 2 104.52 0.000683392
	----------------- Step 2030000 ----- CPU = 30608.2668 (sec) ----------------
	-TotEng = -3225.7649 KinEng = 653.9124 Temp = 303.0029
	-PotEng = -3879.6774 E_bond = 0.8818 E_angle = 2.5131
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.5711
	-E_coul = 27200.3090 E_long = -31779.9524 Press = 62.0796
	-Volume = 10748.9873
	+ 2 0.957021 5.79639e-06
	+ 2 104.52 0.000519847
	+---------------- Step 2030000 ----- CPU = 19272.0985 (sec) ----------------
	+TotEng = -3356.0994 KinEng = 646.3956 Temp = 299.5198
	+PotEng = -4002.4950 E_bond = 0.6198 E_angle = 3.1997
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 826.3969
	+E_coul = 26918.3310 E_long = -31751.0423 Press = 1074.4721
	+Volume = 10896.7360
	SHAKE stats (type/ave/delta) on step 2035000
	- 2 0.956944 7.7579e-06
	- 2 104.52 0.000416686
	----------------- Step 2035000 ----- CPU = 30669.5470 (sec) ----------------
	-TotEng = -3326.0643 KinEng = 636.0350 Temp = 294.7190
	-PotEng = -3962.0993 E_bond = 1.0531 E_angle = 2.7106
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.4742
	-E_coul = 27035.6411 E_long = -31778.9783 Press = 779.8431
	-Volume = 10783.2731
	+ 2 0.956997 8.0871e-06
	+ 2 104.52 0.000486011
	+---------------- Step 2035000 ----- CPU = 19319.4700 (sec) ----------------
	+TotEng = -3283.6930 KinEng = 664.9383 Temp = 308.1119
	+PotEng = -3948.6313 E_bond = 0.1648 E_angle = 1.0473
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.9646
	+E_coul = 27102.8448 E_long = -31747.6527 Press = -860.3359
	+Volume = 10993.8365
	SHAKE stats (type/ave/delta) on step 2040000
	- 2 0.956988 1.03314e-05
	- 2 104.52 0.00103618
	----------------- Step 2040000 ----- CPU = 30749.1978 (sec) ----------------
	-TotEng = -3292.4443 KinEng = 669.6459 Temp = 310.2933
	-PotEng = -3962.0902 E_bond = 0.5061 E_angle = 1.6207
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.3255
	-E_coul = 27048.9019 E_long = -31777.4444 Press = 329.0148
	-Volume = 10961.6459
	+ 2 0.957004 5.48734e-06
	+ 2 104.52 0.000402634
	+---------------- Step 2040000 ----- CPU = 19367.8374 (sec) ----------------
	+TotEng = -3270.5053 KinEng = 644.8358 Temp = 298.7970
	+PotEng = -3915.3411 E_bond = 0.3213 E_angle = 2.9415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 768.2402
	+E_coul = 27061.7328 E_long = -31748.5768 Press = 807.5451
	+Volume = 10975.5424
	SHAKE stats (type/ave/delta) on step 2045000
	- 2 0.956999 6.09345e-06
	- 2 104.52 0.000587701
	----------------- Step 2045000 ----- CPU = 30817.7587 (sec) ----------------
	-TotEng = -3268.3938 KinEng = 657.7258 Temp = 304.7698
	-PotEng = -3926.1195 E_bond = 2.0376 E_angle = 1.8557
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.6075
	-E_coul = 27131.2190 E_long = -31778.8393 Press = -681.9857
	-Volume = 11119.4166
	+ 2 0.957024 4.78206e-06
	+ 2 104.52 0.000402019
	+---------------- Step 2045000 ----- CPU = 19416.3951 (sec) ----------------
	+TotEng = -3362.7658 KinEng = 618.4778 Temp = 286.5835
	+PotEng = -3981.2436 E_bond = 0.6234 E_angle = 3.8269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9462
	+E_coul = 26981.4893 E_long = -31750.1294 Press = 684.2781
	+Volume = 10750.6229
	SHAKE stats (type/ave/delta) on step 2050000
	- 2 0.956973 7.92693e-06
	- 2 104.52 0.000508491
	----------------- Step 2050000 ----- CPU = 30896.9901 (sec) ----------------
	-TotEng = -3215.9949 KinEng = 659.3394 Temp = 305.5175
	-PotEng = -3875.3343 E_bond = 1.2313 E_angle = 3.7684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.3644
	-E_coul = 27220.7981 E_long = -31776.4964 Press = -246.3328
	-Volume = 10863.6651
	+ 2 0.95702 7.24026e-06
	+ 2 104.52 0.00049241
	+---------------- Step 2050000 ----- CPU = 19464.4113 (sec) ----------------
	+TotEng = -3219.2016 KinEng = 657.4429 Temp = 304.6388
	+PotEng = -3876.6445 E_bond = 0.4701 E_angle = 2.6808
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 720.0792
	+E_coul = 27149.3526 E_long = -31749.2271 Press = 37.6203
	+Volume = 11113.1529
	SHAKE stats (type/ave/delta) on step 2055000
	- 2 0.956939 4.96383e-06
	- 2 104.52 0.000455025
	----------------- Step 2055000 ----- CPU = 30962.1126 (sec) ----------------
	-TotEng = -3320.5525 KinEng = 632.0490 Temp = 292.8720
	-PotEng = -3952.6015 E_bond = 1.7468 E_angle = 0.7714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 737.5295
	-E_coul = 27084.8279 E_long = -31777.4771 Press = -78.8847
	-Volume = 10966.5265
	+ 2 0.956991 1.27803e-05
	+ 2 104.52 0.00104778
	+---------------- Step 2055000 ----- CPU = 19512.8296 (sec) ----------------
	+TotEng = -3277.5021 KinEng = 663.2581 Temp = 307.3333
	+PotEng = -3940.7602 E_bond = 0.5958 E_angle = 4.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.3036
	+E_coul = 27052.2441 E_long = -31748.0641 Press = 250.4280
	+Volume = 10955.4795
	SHAKE stats (type/ave/delta) on step 2060000
	- 2 0.956971 5.02554e-06
	- 2 104.52 0.000514147
	----------------- Step 2060000 ----- CPU = 31038.5488 (sec) ----------------
	-TotEng = -3267.3884 KinEng = 668.1891 Temp = 309.6182
	-PotEng = -3935.5775 E_bond = 0.8988 E_angle = 2.3060
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5318
	-E_coul = 27117.0232 E_long = -31780.3373 Press = -99.2706
	-Volume = 10905.1298
	+ 2 0.956963 4.65807e-06
	+ 2 104.52 0.000448995
	+---------------- Step 2060000 ----- CPU = 19562.2920 (sec) ----------------
	+TotEng = -3313.8060 KinEng = 646.6873 Temp = 299.6549
	+PotEng = -3960.4933 E_bond = 3.2691 E_angle = 0.9772
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 682.4779
	+E_coul = 27103.1237 E_long = -31750.3413 Press = -994.2523
	+Volume = 10811.2935
	SHAKE stats (type/ave/delta) on step 2065000
	- 2 0.957 1.20506e-05
	- 2 104.52 0.00112233
	----------------- Step 2065000 ----- CPU = 31127.0871 (sec) ----------------
	-TotEng = -3322.6349 KinEng = 633.3223 Temp = 293.4620
	-PotEng = -3955.9571 E_bond = 2.0255 E_angle = 3.3479
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 788.4680
	-E_coul = 27027.8141 E_long = -31777.6127 Press = 1030.2044
	-Volume = 10788.7768
	+ 2 0.957076 7.45035e-06
	+ 2 104.52 0.00063027
	+---------------- Step 2065000 ----- CPU = 19612.3537 (sec) ----------------
	+TotEng = -3185.9372 KinEng = 679.3030 Temp = 314.7681
	+PotEng = -3865.2403 E_bond = 3.6925 E_angle = 3.9376
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 779.2010
	+E_coul = 27096.1164 E_long = -31748.1879 Press = 1080.7288
	+Volume = 11129.7454
	SHAKE stats (type/ave/delta) on step 2070000
	- 2 0.956998 6.50647e-06
	- 2 104.52 0.000735275
	----------------- Step 2070000 ----- CPU = 31202.9211 (sec) ----------------
	-TotEng = -3283.4729 KinEng = 666.9289 Temp = 309.0343
	-PotEng = -3950.4017 E_bond = 0.3321 E_angle = 1.0984
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.0757
	-E_coul = 27129.2929 E_long = -31777.2009 Press = -922.1834
	-Volume = 10927.7421
	+ 2 0.957072 5.00024e-06
	+ 2 104.52 0.000470071
	+---------------- Step 2070000 ----- CPU = 19660.9268 (sec) ----------------
	+TotEng = -3274.1188 KinEng = 635.2706 Temp = 294.3648
	+PotEng = -3909.3894 E_bond = 0.4512 E_angle = 4.1819
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.5995
	+E_coul = 27127.2629 E_long = -31748.8849 Press = -721.7157
	+Volume = 11163.5757
	SHAKE stats (type/ave/delta) on step 2075000
	- 2 0.957079 9.45486e-06
	- 2 104.52 0.000712343
	----------------- Step 2075000 ----- CPU = 31276.3678 (sec) ----------------
	-TotEng = -3335.8031 KinEng = 620.0767 Temp = 287.3244
	-PotEng = -3955.8798 E_bond = 1.6312 E_angle = 0.4665
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.7964
	-E_coul = 27022.3269 E_long = -31776.1009 Press = 1386.4847
	-Volume = 10709.6378
	+ 2 0.957014 5.00103e-06
	+ 2 104.52 0.000455071
	+---------------- Step 2075000 ----- CPU = 19709.1179 (sec) ----------------
	+TotEng = -3300.3574 KinEng = 631.1050 Temp = 292.4346
	+PotEng = -3931.4624 E_bond = 1.4156 E_angle = 4.1653
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.2420
	+E_coul = 27062.2815 E_long = -31749.5668 Press = -226.4093
	+Volume = 11153.7046
	SHAKE stats (type/ave/delta) on step 2080000
	- 2 0.957008 5.82629e-06
	- 2 104.52 0.000455393
	----------------- Step 2080000 ----- CPU = 31367.9316 (sec) ----------------
	-TotEng = -3300.2175 KinEng = 630.3917 Temp = 292.1041
	-PotEng = -3930.6092 E_bond = 2.4317 E_angle = 0.3107
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.5705
	-E_coul = 27122.1398 E_long = -31778.0619 Press = -64.7120
	-Volume = 10955.0846
	+ 2 0.956938 5.94824e-06
	+ 2 104.52 0.000577176
	+---------------- Step 2080000 ----- CPU = 19757.5786 (sec) ----------------
	+TotEng = -3308.9900 KinEng = 640.6522 Temp = 296.8585
	+PotEng = -3949.6422 E_bond = 1.2110 E_angle = 3.1604
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 698.5492
	+E_coul = 27097.0168 E_long = -31749.5797 Press = -1027.0672
	+Volume = 10861.9059
	SHAKE stats (type/ave/delta) on step 2085000
	- 2 0.956957 1.13879e-05
	- 2 104.52 0.00128105
	----------------- Step 2085000 ----- CPU = 31454.8607 (sec) ----------------
	-TotEng = -3252.3757 KinEng = 628.9851 Temp = 291.4523
	-PotEng = -3881.3608 E_bond = 1.2953 E_angle = 1.4481
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.6823
	-E_coul = 27190.6335 E_long = -31775.4200 Press = -357.6341
	-Volume = 11082.4459
	+ 2 0.957039 5.93167e-06
	+ 2 104.52 0.00059296
	+---------------- Step 2085000 ----- CPU = 19805.8262 (sec) ----------------
	+TotEng = -3315.3717 KinEng = 600.4642 Temp = 278.2366
	+PotEng = -3915.8358 E_bond = 0.8680 E_angle = 3.4417
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 740.5701
	+E_coul = 27086.2704 E_long = -31746.9861 Press = -99.7561
	+Volume = 11102.6770
	SHAKE stats (type/ave/delta) on step 2090000
	- 2 0.957051 6.09764e-06
	- 2 104.52 0.000521
	----------------- Step 2090000 ----- CPU = 31533.0815 (sec) ----------------
	-TotEng = -3394.7302 KinEng = 614.8282 Temp = 284.8924
	-PotEng = -4009.5584 E_bond = 0.9482 E_angle = 1.5736
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.2952
	-E_coul = 27056.9861 E_long = -31776.3615 Press = -1270.8644
	-Volume = 10893.9050
	+ 2 0.957015 1.1761e-05
	+ 2 104.52 0.000904365
	+---------------- Step 2090000 ----- CPU = 19853.9295 (sec) ----------------
	+TotEng = -3310.4299 KinEng = 653.1801 Temp = 302.6635
	+PotEng = -3963.6100 E_bond = 4.1008 E_angle = 1.3293
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.6969
	+E_coul = 26948.5487 E_long = -31750.2857 Press = 1014.4048
	+Volume = 10951.4377
	SHAKE stats (type/ave/delta) on step 2095000
	- 2 0.956978 6.92071e-06
	- 2 104.52 0.000893769
	----------------- Step 2095000 ----- CPU = 31622.1655 (sec) ----------------
	-TotEng = -3271.0707 KinEng = 638.3585 Temp = 295.7957
	-PotEng = -3909.4293 E_bond = 1.2913 E_angle = 1.5051
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.4461
	-E_coul = 27146.8383 E_long = -31776.5101 Press = -395.6730
	-Volume = 11232.9630
	+ 2 0.957025 8.92623e-06
	+ 2 104.52 0.000763324
	+---------------- Step 2095000 ----- CPU = 19902.0316 (sec) ----------------
	+TotEng = -3250.0565 KinEng = 646.6673 Temp = 299.6457
	+PotEng = -3896.7238 E_bond = 1.5581 E_angle = 1.3354
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.4046
	+E_coul = 27118.9509 E_long = -31750.9728 Press = 298.6112
	+Volume = 10764.4254
	SHAKE stats (type/ave/delta) on step 2100000
	- 2 0.956999 5.76602e-06
	- 2 104.52 0.000583054
	----------------- Step 2100000 ----- CPU = 31704.4524 (sec) ----------------
	-TotEng = -3270.4141 KinEng = 648.8097 Temp = 300.6384
	-PotEng = -3919.2239 E_bond = 1.5429 E_angle = 1.2935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3196
	-E_coul = 27125.8729 E_long = -31777.2528 Press = 25.9946
	-Volume = 10950.4848
	+ 2 0.956968 5.57451e-06
	+ 2 104.52 0.000507274
	+---------------- Step 2100000 ----- CPU = 19951.1947 (sec) ----------------
	+TotEng = -3355.0570 KinEng = 640.7288 Temp = 296.8940
	+PotEng = -3995.7858 E_bond = 0.7320 E_angle = 2.1050
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.2359
	+E_coul = 26980.6622 E_long = -31752.5210 Press = 479.2453
	+Volume = 10787.3774
	SHAKE stats (type/ave/delta) on step 2105000
	- 2 0.956985 5.28117e-06
	- 2 104.52 0.000360879
	----------------- Step 2105000 ----- CPU = 31778.4436 (sec) ----------------
	-TotEng = -3207.0645 KinEng = 660.5995 Temp = 306.1015
	-PotEng = -3867.6640 E_bond = 1.0479 E_angle = 2.2756
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.2878
	-E_coul = 27201.9031 E_long = -31776.1784 Press = -560.1832
	-Volume = 11236.9227
	+ 2 0.956992 7.19246e-06
	+ 2 104.52 0.000639865
	+---------------- Step 2105000 ----- CPU = 20000.3256 (sec) ----------------
	+TotEng = -3249.3159 KinEng = 662.1177 Temp = 306.8049
	+PotEng = -3911.4336 E_bond = 0.6346 E_angle = 2.1401
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 683.8892
	+E_coul = 27151.8938 E_long = -31749.9913 Press = -677.0694
	+Volume = 10871.4889
	SHAKE stats (type/ave/delta) on step 2110000
	- 2 0.956974 9.99848e-06
	- 2 104.52 0.000637843
	----------------- Step 2110000 ----- CPU = 31853.2777 (sec) ----------------
	-TotEng = -3332.2103 KinEng = 624.4572 Temp = 289.3542
	-PotEng = -3956.6675 E_bond = 1.9060 E_angle = 2.1196
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.3544
	-E_coul = 27074.1336 E_long = -31779.1811 Press = -161.9657
	-Volume = 10855.6089
	+ 2 0.956979 8.04325e-06
	+ 2 104.52 0.000485947
	+---------------- Step 2110000 ----- CPU = 20049.7255 (sec) ----------------
	+TotEng = -3238.7346 KinEng = 677.8803 Temp = 314.1088
	+PotEng = -3916.6149 E_bond = 0.9286 E_angle = 2.5507
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.8307
	+E_coul = 27111.8039 E_long = -31750.7288 Press = -167.7388
	+Volume = 10927.1757
	SHAKE stats (type/ave/delta) on step 2115000
	- 2 0.957046 4.90181e-06
	- 2 104.52 0.000372273
	----------------- Step 2115000 ----- CPU = 31936.1269 (sec) ----------------
	-TotEng = -3303.6343 KinEng = 637.1712 Temp = 295.2455
	-PotEng = -3940.8055 E_bond = 1.3849 E_angle = 1.3866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 678.5150
	-E_coul = 27155.1267 E_long = -31777.2187 Press = -828.0359
	-Volume = 10610.6430
	+ 2 0.957023 6.74505e-06
	+ 2 104.52 0.000397278
	+---------------- Step 2115000 ----- CPU = 20098.2398 (sec) ----------------
	+TotEng = -3296.6729 KinEng = 611.4535 Temp = 283.3287
	+PotEng = -3908.1265 E_bond = 0.6814 E_angle = 4.4918
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 782.9944
	+E_coul = 27051.1398 E_long = -31747.4339 Press = 222.1425
	+Volume = 11497.5618
	SHAKE stats (type/ave/delta) on step 2120000
	- 2 0.957011 5.49169e-06
	- 2 104.52 0.000441485
	----------------- Step 2120000 ----- CPU = 32019.1908 (sec) ----------------
	-TotEng = -3271.2305 KinEng = 648.0378 Temp = 300.2807
	-PotEng = -3919.2683 E_bond = 1.2945 E_angle = 3.1856
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.4958
	-E_coul = 27131.9595 E_long = -31780.2038 Press = -186.1653
	-Volume = 10922.9930
	+ 2 0.956992 6.48721e-06
	+ 2 104.52 0.000470883
	+---------------- Step 2120000 ----- CPU = 20146.1253 (sec) ----------------
	+TotEng = -3265.2454 KinEng = 657.6453 Temp = 304.7325
	+PotEng = -3922.8907 E_bond = 0.0402 E_angle = 3.8920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.2004
	+E_coul = 27107.3416 E_long = -31749.3649 Press = -401.5862
	+Volume = 10955.8349
	SHAKE stats (type/ave/delta) on step 2125000
	- 2 0.957018 1.15265e-05
	- 2 104.52 0.000935346
	----------------- Step 2125000 ----- CPU = 32089.5659 (sec) ----------------
	-TotEng = -3284.5751 KinEng = 643.5270 Temp = 298.1906
	-PotEng = -3928.1021 E_bond = 0.5347 E_angle = 1.0032
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.2456
	-E_coul = 27134.2416 E_long = -31781.1273 Press = 76.2116
	-Volume = 10749.3461
	+ 2 0.957007 9.83156e-06
	+ 2 104.52 0.00103234
	+---------------- Step 2125000 ----- CPU = 20194.7640 (sec) ----------------
	+TotEng = -3319.4131 KinEng = 629.6700 Temp = 291.7696
	+PotEng = -3949.0831 E_bond = 1.2264 E_angle = 1.6573
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 671.6328
	+E_coul = 27127.9330 E_long = -31751.5325 Press = -1816.1260
	+Volume = 11160.3537
	SHAKE stats (type/ave/delta) on step 2130000
	- 2 0.957026 8.18401e-06
	- 2 104.52 0.000888896
	----------------- Step 2130000 ----- CPU = 32152.1674 (sec) ----------------
	-TotEng = -3261.2732 KinEng = 640.8153 Temp = 296.9340
	-PotEng = -3902.0885 E_bond = 0.9914 E_angle = 2.1762
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 725.8630
	-E_coul = 27145.6945 E_long = -31776.8137 Press = 94.5358
	-Volume = 10854.7580
	+ 2 0.956985 5.68507e-06
	+ 2 104.52 0.000485991
	+---------------- Step 2130000 ----- CPU = 20240.1562 (sec) ----------------
	+TotEng = -3303.8522 KinEng = 640.6518 Temp = 296.8583
	+PotEng = -3944.5040 E_bond = 0.0747 E_angle = 3.5374
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 685.7067
	+E_coul = 27116.0473 E_long = -31749.8701 Press = -1289.5416
	+Volume = 11143.5823
	SHAKE stats (type/ave/delta) on step 2135000
	- 2 0.957037 8.9906e-06
	- 2 104.52 0.00105479
	----------------- Step 2135000 ----- CPU = 32230.4505 (sec) ----------------
	-TotEng = -3276.0130 KinEng = 634.6399 Temp = 294.0725
	-PotEng = -3910.6528 E_bond = 0.5180 E_angle = 1.3247
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.6800
	-E_coul = 27125.4757 E_long = -31776.6512 Press = 475.2496
	-Volume = 10795.0263
	+ 2 0.957003 4.59442e-06
	+ 2 104.52 0.000446306
	+---------------- Step 2135000 ----- CPU = 20285.5667 (sec) ----------------
	+TotEng = -3235.7460 KinEng = 668.2646 Temp = 309.6532
	+PotEng = -3904.0106 E_bond = 0.8714 E_angle = 1.2754
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.7384
	+E_coul = 27104.4313 E_long = -31743.3271 Press = -335.7353
	+Volume = 11363.4134
	SHAKE stats (type/ave/delta) on step 2140000
	- 2 0.957022 5.14786e-06
	- 2 104.52 0.000405586
	----------------- Step 2140000 ----- CPU = 32314.3979 (sec) ----------------
	-TotEng = -3274.0475 KinEng = 636.4997 Temp = 294.9343
	-PotEng = -3910.5471 E_bond = 1.6367 E_angle = 2.8513
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.3478
	-E_coul = 27119.2781 E_long = -31780.6610 Press = 402.3186
	-Volume = 10883.3197
	+ 2 0.956979 7.48563e-06
	+ 2 104.52 0.00054707
	+---------------- Step 2140000 ----- CPU = 20331.1693 (sec) ----------------
	+TotEng = -3329.8839 KinEng = 633.5215 Temp = 293.5543
	+PotEng = -3963.4053 E_bond = 1.0639 E_angle = 0.4948
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 705.7491
	+E_coul = 27079.7973 E_long = -31750.5104 Press = -707.6386
	+Volume = 10995.5117
	SHAKE stats (type/ave/delta) on step 2145000
	- 2 0.956965 4.99119e-06
	- 2 104.52 0.000488686
	----------------- Step 2145000 ----- CPU = 32385.7521 (sec) ----------------
	-TotEng = -3340.7517 KinEng = 630.5728 Temp = 292.1880
	-PotEng = -3971.3245 E_bond = 1.4692 E_angle = 0.8112
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.3468
	-E_coul = 27080.6138 E_long = -31777.5655 Press = -417.0331
	-Volume = 10701.2204
	+ 2 0.956986 1.47621e-05
	+ 2 104.52 0.00108846
	+---------------- Step 2145000 ----- CPU = 20376.0280 (sec) ----------------
	+TotEng = -3318.1541 KinEng = 647.7454 Temp = 300.1452
	+PotEng = -3965.8994 E_bond = 0.3313 E_angle = 0.5889
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8010
	+E_coul = 27085.7609 E_long = -31752.3816 Press = -1143.6831
	+Volume = 11029.0016
	SHAKE stats (type/ave/delta) on step 2150000
	- 2 0.957032 6.70237e-06
	- 2 104.52 0.000489919
	----------------- Step 2150000 ----- CPU = 32463.7476 (sec) ----------------
	-TotEng = -3234.4713 KinEng = 655.5003 Temp = 303.7386
	-PotEng = -3889.9717 E_bond = 1.3093 E_angle = 1.4866
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.7542
	-E_coul = 27118.0712 E_long = -31774.5929 Press = 485.7557
	-Volume = 11086.1896
	+ 2 0.957022 4.49796e-06
	+ 2 104.52 0.000428102
	+---------------- Step 2150000 ----- CPU = 20422.0677 (sec) ----------------
	+TotEng = -3264.7506 KinEng = 645.7141 Temp = 299.2040
	+PotEng = -3910.4647 E_bond = 0.9422 E_angle = 1.4230
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.1591
	+E_coul = 27134.8416 E_long = -31749.8306 Press = 72.5162
	+Volume = 10733.1026
	SHAKE stats (type/ave/delta) on step 2155000
	- 2 0.956927 5.69955e-06
	- 2 104.52 0.000473373
	----------------- Step 2155000 ----- CPU = 32534.1428 (sec) ----------------
	-TotEng = -3243.4361 KinEng = 634.7493 Temp = 294.1233
	-PotEng = -3878.1854 E_bond = 0.6724 E_angle = 0.8458
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.5252
	-E_coul = 27129.8143 E_long = -31777.0430 Press = 697.7441
	-Volume = 11116.0371
	+ 2 0.956972 5.53598e-06
	+ 2 104.52 0.000426622
	+---------------- Step 2155000 ----- CPU = 20472.1847 (sec) ----------------
	+TotEng = -3310.4657 KinEng = 642.1353 Temp = 297.5457
	+PotEng = -3952.6011 E_bond = 1.2302 E_angle = 1.4593
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 797.7038
	+E_coul = 26994.0551 E_long = -31747.0495 Press = 1094.7665
	+Volume = 10857.5946
	SHAKE stats (type/ave/delta) on step 2160000
	- 2 0.957004 6.21719e-06
	- 2 104.52 0.000645323
	----------------- Step 2160000 ----- CPU = 32617.8949 (sec) ----------------
	-TotEng = -3277.2260 KinEng = 649.6414 Temp = 301.0238
	-PotEng = -3926.8675 E_bond = 2.1678 E_angle = 1.1472
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.6043
	-E_coul = 27098.2698 E_long = -31779.0566 Press = -99.2181
	-Volume = 11031.6618
	+ 2 0.957041 7.77914e-06
	+ 2 104.52 0.00065923
	+---------------- Step 2160000 ----- CPU = 20520.7816 (sec) ----------------
	+TotEng = -3198.9490 KinEng = 682.8693 Temp = 316.4206
	+PotEng = -3881.8183 E_bond = 1.0867 E_angle = 1.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.6718
	+E_coul = 27140.8613 E_long = -31749.2859 Press = 660.2839
	+Volume = 10868.3346
	SHAKE stats (type/ave/delta) on step 2165000
	- 2 0.957009 1.29401e-05
	- 2 104.52 0.000749271
	----------------- Step 2165000 ----- CPU = 32692.3006 (sec) ----------------
	-TotEng = -3345.4627 KinEng = 624.4984 Temp = 289.3733
	-PotEng = -3969.9611 E_bond = 1.1747 E_angle = 1.5453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.8280
	-E_coul = 27062.0846 E_long = -31773.5937 Press = -399.6792
	-Volume = 11060.3788
	+ 2 0.956998 5.06907e-06
	+ 2 104.52 0.000530322
	+---------------- Step 2165000 ----- CPU = 20568.7310 (sec) ----------------
	+TotEng = -3232.5697 KinEng = 698.2520 Temp = 323.5484
	+PotEng = -3930.8217 E_bond = 1.2444 E_angle = 0.2792
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.3217
	+E_coul = 27090.8802 E_long = -31752.5472 Press = -92.0292
	+Volume = 10875.7368
	SHAKE stats (type/ave/delta) on step 2170000
	- 2 0.957073 1.54e-05
	- 2 104.52 0.00169333
	----------------- Step 2170000 ----- CPU = 32774.4697 (sec) ----------------
	-TotEng = -3279.7149 KinEng = 655.2078 Temp = 303.6031
	-PotEng = -3934.9228 E_bond = 2.2493 E_angle = 1.6746
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.5314
	-E_coul = 27106.7789 E_long = -31777.1570 Press = -140.1636
	-Volume = 10903.2510
	+ 2 0.956968 5.59794e-06
	+ 2 104.52 0.000561625
	+---------------- Step 2170000 ----- CPU = 20617.6970 (sec) ----------------
	+TotEng = -3350.1431 KinEng = 603.8812 Temp = 279.8199
	+PotEng = -3954.0243 E_bond = 0.8691 E_angle = 1.3099
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.9612
	+E_coul = 27038.0753 E_long = -31747.2398 Press = 358.1933
	+Volume = 10825.8693
	SHAKE stats (type/ave/delta) on step 2175000
	- 2 0.957009 9.3384e-06
	- 2 104.52 0.00092342
	----------------- Step 2175000 ----- CPU = 32863.1290 (sec) ----------------
	-TotEng = -3270.1341 KinEng = 608.7535 Temp = 282.0776
	-PotEng = -3878.8876 E_bond = 0.9955 E_angle = 2.3741
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 691.4557
	-E_coul = 27204.8013 E_long = -31778.5141 Press = -263.6872
	-Volume = 10817.5319
	+ 2 0.95696 9.042e-06
	+ 2 104.52 0.000555236
	+---------------- Step 2175000 ----- CPU = 20665.8951 (sec) ----------------
	+TotEng = -3277.8672 KinEng = 677.1844 Temp = 313.7864
	+PotEng = -3955.0515 E_bond = 0.8752 E_angle = 1.1412
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 777.8477
	+E_coul = 27013.5380 E_long = -31748.4536 Press = 1204.4454
	+Volume = 10541.6384
	SHAKE stats (type/ave/delta) on step 2180000
	- 2 0.957015 5.42792e-06
	- 2 104.52 0.000469342
	----------------- Step 2180000 ----- CPU = 32947.0943 (sec) ----------------
	-TotEng = -3326.7524 KinEng = 642.0632 Temp = 297.5123
	-PotEng = -3968.8156 E_bond = 0.8781 E_angle = 0.9300
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.4439
	-E_coul = 27014.5610 E_long = -31777.6287 Press = 713.0420
	-Volume = 11025.1134
	+ 2 0.95701 4.82091e-06
	+ 2 104.52 0.000448561
	+---------------- Step 2180000 ----- CPU = 20714.3023 (sec) ----------------
	+TotEng = -3241.8128 KinEng = 677.0518 Temp = 313.7249
	+PotEng = -3918.8646 E_bond = 0.0674 E_angle = 2.1524
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9236
	+E_coul = 27093.7541 E_long = -31749.7622 Press = 16.0341
	+Volume = 11119.1692
	SHAKE stats (type/ave/delta) on step 2185000
	- 2 0.956985 7.70592e-06
	- 2 104.52 0.000556735
	----------------- Step 2185000 ----- CPU = 33019.6139 (sec) ----------------
	-TotEng = -3221.4174 KinEng = 660.3481 Temp = 305.9849
	-PotEng = -3881.7655 E_bond = 0.6677 E_angle = 1.8945
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 778.3966
	-E_coul = 27113.5522 E_long = -31776.2764 Press = 763.1904
	-Volume = 11063.8973
	+ 2 0.957007 5.17087e-06
	+ 2 104.52 0.00043996
	+---------------- Step 2185000 ----- CPU = 20761.5276 (sec) ----------------
	+TotEng = -3245.9791 KinEng = 658.4399 Temp = 305.1008
	+PotEng = -3904.4190 E_bond = 0.4374 E_angle = 0.7015
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.1544
	+E_coul = 27129.3150 E_long = -31751.0273 Press = -402.9106
	+Volume = 11093.8371
	SHAKE stats (type/ave/delta) on step 2190000
	- 2 0.956975 9.1797e-06
	- 2 104.52 0.00062515
	----------------- Step 2190000 ----- CPU = 33105.4940 (sec) ----------------
	-TotEng = -3411.4738 KinEng = 582.8060 Temp = 270.0543
	-PotEng = -3994.2797 E_bond = 0.7986 E_angle = 1.6453
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 731.9807
	-E_coul = 27049.7536 E_long = -31778.4580 Press = -949.8641
	-Volume = 11074.7546
	+ 2 0.957025 7.75078e-06
	+ 2 104.52 0.000487734
	+---------------- Step 2190000 ----- CPU = 20810.9083 (sec) ----------------
	+TotEng = -3290.9850 KinEng = 656.5267 Temp = 304.2142
	+PotEng = -3947.5118 E_bond = 1.7530 E_angle = 1.7738
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.5024
	+E_coul = 27068.5072 E_long = -31753.0482 Press = -405.6302
	+Volume = 10919.3948
	SHAKE stats (type/ave/delta) on step 2195000
	- 2 0.957084 1.04852e-05
	- 2 104.52 0.000914003
	----------------- Step 2195000 ----- CPU = 33185.7987 (sec) ----------------
	-TotEng = -3285.7214 KinEng = 665.9623 Temp = 308.5864
	-PotEng = -3951.6837 E_bond = 2.3479 E_angle = 3.1097
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 715.1139
	-E_coul = 27104.8304 E_long = -31777.0856 Press = -963.9540
	-Volume = 11107.9973
	+ 2 0.957021 9.02522e-06
	+ 2 104.52 0.000665054
	+---------------- Step 2195000 ----- CPU = 20859.2506 (sec) ----------------
	+TotEng = -3270.8817 KinEng = 635.0591 Temp = 294.2668
	+PotEng = -3905.9408 E_bond = 1.0870 E_angle = 2.2334
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1360
	+E_coul = 27107.8009 E_long = -31749.1981 Press = -45.5620
	+Volume = 11202.5170
	SHAKE stats (type/ave/delta) on step 2200000
	- 2 0.957027 1.43963e-05
	- 2 104.52 0.00102299
	----------------- Step 2200000 ----- CPU = 33257.9410 (sec) ----------------
	-TotEng = -3181.7207 KinEng = 691.4395 Temp = 320.3917
	-PotEng = -3873.1602 E_bond = 1.6850 E_angle = 2.6688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 710.9117
	-E_coul = 27188.5944 E_long = -31777.0201 Press = 114.4725
	-Volume = 10990.1606
	+ 2 0.956949 6.50246e-06
	+ 2 104.52 0.000460879
	+---------------- Step 2200000 ----- CPU = 20907.6819 (sec) ----------------
	+TotEng = -3299.6870 KinEng = 617.3288 Temp = 286.0511
	+PotEng = -3917.0159 E_bond = 0.2932 E_angle = 2.5559
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.4639
	+E_coul = 27081.1548 E_long = -31749.4837 Press = 424.7526
	+Volume = 10700.9069
	SHAKE stats (type/ave/delta) on step 2205000
	- 2 0.957033 8.65222e-06
	- 2 104.52 0.000664366
	----------------- Step 2205000 ----- CPU = 33331.1215 (sec) ----------------
	-TotEng = -3286.6627 KinEng = 646.9632 Temp = 299.7828
	-PotEng = -3933.6259 E_bond = 2.1911 E_angle = 2.0302
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.9295
	-E_coul = 27100.1617 E_long = -31780.9384 Press = 468.4217
	-Volume = 10894.5594
	+ 2 0.957061 5.72889e-06
	+ 2 104.52 0.000501597
	+---------------- Step 2205000 ----- CPU = 20956.7849 (sec) ----------------
	+TotEng = -3289.2995 KinEng = 658.1421 Temp = 304.9628
	+PotEng = -3947.4417 E_bond = 0.2943 E_angle = 2.4510
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 746.7337
	+E_coul = 27052.2951 E_long = -31749.2158 Press = -246.1784
	+Volume = 11034.5484
	SHAKE stats (type/ave/delta) on step 2210000
	- 2 0.957021 5.73946e-06
	- 2 104.52 0.000405066
	----------------- Step 2210000 ----- CPU = 33418.3577 (sec) ----------------
	-TotEng = -3333.0410 KinEng = 643.3112 Temp = 298.0906
	-PotEng = -3976.3522 E_bond = 1.2453 E_angle = 2.3714
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.7676
	-E_coul = 27076.8304 E_long = -31780.5669 Press = -505.8151
	-Volume = 11025.5367
	+ 2 0.956956 7.61713e-06
	+ 2 104.52 0.000878668
	+---------------- Step 2210000 ----- CPU = 21005.0838 (sec) ----------------
	+TotEng = -3276.8062 KinEng = 654.4797 Temp = 303.2657
	+PotEng = -3931.2859 E_bond = 1.1229 E_angle = 2.8478
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.7642
	+E_coul = 27077.0708 E_long = -31747.0916 Press = -325.2708
	+Volume = 11125.6999
	SHAKE stats (type/ave/delta) on step 2215000
	- 2 0.95696 5.23614e-06
	- 2 104.52 0.000491172
	----------------- Step 2215000 ----- CPU = 33499.2209 (sec) ----------------
	-TotEng = -3267.4542 KinEng = 643.7885 Temp = 298.3118
	-PotEng = -3911.2427 E_bond = 0.4652 E_angle = 2.0422
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 675.7292
	-E_coul = 27186.4557 E_long = -31775.9350 Press = -1065.1490
	-Volume = 11026.1854
	+ 2 0.956996 6.14484e-06
	+ 2 104.52 0.000417666
	+---------------- Step 2215000 ----- CPU = 21053.2023 (sec) ----------------
	+TotEng = -3246.8440 KinEng = 671.9424 Temp = 311.3574
	+PotEng = -3918.7865 E_bond = 0.3569 E_angle = 1.5332
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.6362
	+E_coul = 27029.5243 E_long = -31746.8371 Press = 1308.2379
	+Volume = 10879.5598
	SHAKE stats (type/ave/delta) on step 2220000
	- 2 0.956995 9.53931e-06
	- 2 104.52 0.000673641
	----------------- Step 2220000 ----- CPU = 33572.7521 (sec) ----------------
	-TotEng = -3285.2208 KinEng = 660.6595 Temp = 306.1293
	-PotEng = -3945.8804 E_bond = 1.1237 E_angle = 1.7684
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 754.7194
	-E_coul = 27073.1961 E_long = -31776.6881 Press = -78.6095
	-Volume = 11185.8398
	+ 2 0.956977 4.24535e-06
	+ 2 104.52 0.00032791
	+---------------- Step 2220000 ----- CPU = 21102.4143 (sec) ----------------
	+TotEng = -3330.8337 KinEng = 639.4614 Temp = 296.3067
	+PotEng = -3970.2952 E_bond = 1.0811 E_angle = 2.8836
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.3041
	+E_coul = 27040.9828 E_long = -31751.5468 Press = -385.8755
	+Volume = 11017.7383
	SHAKE stats (type/ave/delta) on step 2225000
	- 2 0.957053 9.41255e-06
	- 2 104.52 0.00117074
	----------------- Step 2225000 ----- CPU = 33642.3068 (sec) ----------------
	-TotEng = -3320.6009 KinEng = 675.3512 Temp = 312.9369
	-PotEng = -3995.9522 E_bond = 0.2273 E_angle = 2.3781
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 808.6294
	-E_coul = 26969.0414 E_long = -31776.2284 Press = 347.1639
	-Volume = 11131.7433
	+ 2 0.956986 4.92448e-06
	+ 2 104.52 0.000435074
	+---------------- Step 2225000 ----- CPU = 21151.7364 (sec) ----------------
	+TotEng = -3343.8604 KinEng = 648.9081 Temp = 300.6840
	+PotEng = -3992.7685 E_bond = 0.5479 E_angle = 1.8196
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 694.8646
	+E_coul = 27059.0013 E_long = -31749.0019 Press = -1021.2603
	+Volume = 10829.6627
	SHAKE stats (type/ave/delta) on step 2230000
	- 2 0.956964 6.67608e-06
	- 2 104.52 0.000442886
	----------------- Step 2230000 ----- CPU = 33724.5316 (sec) ----------------
	-TotEng = -3257.0787 KinEng = 649.8914 Temp = 301.1396
	-PotEng = -3906.9701 E_bond = 0.8146 E_angle = 0.7935
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.6210
	-E_coul = 27164.7055 E_long = -31779.9048 Press = -205.0744
	-Volume = 10898.8423
	+ 2 0.957008 1.31506e-05
	+ 2 104.52 0.000709872
	+---------------- Step 2230000 ----- CPU = 21200.8888 (sec) ----------------
	+TotEng = -3255.0702 KinEng = 690.3929 Temp = 319.9068
	+PotEng = -3945.4631 E_bond = 0.3874 E_angle = 0.6201
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7614
	+E_coul = 27086.9870 E_long = -31752.2190 Press = -413.1927
	+Volume = 11074.3463
	SHAKE stats (type/ave/delta) on step 2235000
	- 2 0.956972 6.85725e-06
	- 2 104.52 0.000573493
	----------------- Step 2235000 ----- CPU = 33801.6763 (sec) ----------------
	-TotEng = -3323.0550 KinEng = 644.9687 Temp = 298.8586
	-PotEng = -3968.0237 E_bond = 1.1862 E_angle = 1.0710
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 724.5001
	-E_coul = 27081.5870 E_long = -31776.3680 Press = -507.1984
	-Volume = 10789.6059
	+ 2 0.957072 1.29491e-05
	+ 2 104.52 0.000884765
	+---------------- Step 2235000 ----- CPU = 21249.0871 (sec) ----------------
	+TotEng = -3261.9746 KinEng = 687.9286 Temp = 318.7649
	+PotEng = -3949.9031 E_bond = 0.4085 E_angle = 2.6425
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.4348
	+E_coul = 27029.0583 E_long = -31746.4472 Press = 481.2959
	+Volume = 10877.7146
	SHAKE stats (type/ave/delta) on step 2240000
	- 2 0.957039 1.16894e-05
	- 2 104.52 0.000896972
	----------------- Step 2240000 ----- CPU = 33887.4298 (sec) ----------------
	-TotEng = -3330.6979 KinEng = 611.3900 Temp = 283.2993
	-PotEng = -3942.0879 E_bond = 2.3101 E_angle = 0.9070
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.2627
	-E_coul = 27061.9962 E_long = -31779.5640 Press = 677.3815
	-Volume = 10865.8381
	+ 2 0.957029 7.25499e-06
	+ 2 104.52 0.000604548
	+---------------- Step 2240000 ----- CPU = 21298.0616 (sec) ----------------
	+TotEng = -3270.6216 KinEng = 633.6692 Temp = 293.6228
	+PotEng = -3904.2908 E_bond = 0.9059 E_angle = 3.1780
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.0809
	+E_coul = 27083.2663 E_long = -31747.7220 Press = 799.9147
	+Volume = 10844.8051
	SHAKE stats (type/ave/delta) on step 2245000
	- 2 0.956989 5.19074e-06
	- 2 104.52 0.000418563
	----------------- Step 2245000 ----- CPU = 33962.4960 (sec) ----------------
	-TotEng = -3383.5769 KinEng = 599.2109 Temp = 277.6558
	-PotEng = -3982.7877 E_bond = 2.2903 E_angle = 0.2470
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 832.8293
	-E_coul = 26959.2036 E_long = -31777.3580 Press = 1977.9944
	-Volume = 10731.3749
	+ 2 0.957025 1.06029e-05
	+ 2 104.52 0.00113009
	+---------------- Step 2245000 ----- CPU = 21346.4447 (sec) ----------------
	+TotEng = -3249.7690 KinEng = 665.2636 Temp = 308.2626
	+PotEng = -3915.0326 E_bond = 0.4809 E_angle = 1.3486
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 770.3449
	+E_coul = 27060.9404 E_long = -31748.1474 Press = 611.7114
	+Volume = 11047.0175
	SHAKE stats (type/ave/delta) on step 2250000
	- 2 0.956974 7.59065e-06
	- 2 104.52 0.000455247
	----------------- Step 2250000 ----- CPU = 34041.8383 (sec) ----------------
	-TotEng = -3315.3979 KinEng = 653.2002 Temp = 302.6729
	-PotEng = -3968.5981 E_bond = 1.3282 E_angle = 1.3477
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 730.7327
	-E_coul = 27078.0683 E_long = -31780.0750 Press = -106.8215
	-Volume = 10807.5327
	+ 2 0.957049 6.54436e-06
	+ 2 104.52 0.000501138
	+---------------- Step 2250000 ----- CPU = 21395.7594 (sec) ----------------
	+TotEng = -3283.6262 KinEng = 654.0990 Temp = 303.0893
	+PotEng = -3937.7252 E_bond = 0.2009 E_angle = 3.5014
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.4653
	+E_coul = 27072.1381 E_long = -31749.0309 Press = 575.1226
	+Volume = 10530.9106
	SHAKE stats (type/ave/delta) on step 2255000
	- 2 0.956989 1.20708e-05
	- 2 104.52 0.00126048
	----------------- Step 2255000 ----- CPU = 34122.8863 (sec) ----------------
	-TotEng = -3307.0688 KinEng = 645.9521 Temp = 299.3143
	-PotEng = -3953.0210 E_bond = 1.2285 E_angle = 2.2415
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 786.3765
	-E_coul = 27034.7179 E_long = -31777.5853 Press = 676.1874
	-Volume = 10943.3427
	+ 2 0.957024 1.76029e-05
	+ 2 104.52 0.00119322
	+---------------- Step 2255000 ----- CPU = 21442.5519 (sec) ----------------
	+TotEng = -3261.7187 KinEng = 662.3022 Temp = 306.8904
	+PotEng = -3924.0209 E_bond = 1.1273 E_angle = 2.7053
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 745.3431
	+E_coul = 27079.2625 E_long = -31752.4591 Press = 15.0344
	+Volume = 10989.0512
	SHAKE stats (type/ave/delta) on step 2260000
	- 2 0.957013 7.66092e-06
	- 2 104.52 0.000641009
	----------------- Step 2260000 ----- CPU = 34191.6503 (sec) ----------------
	-TotEng = -3320.9468 KinEng = 652.2009 Temp = 302.2098
	-PotEng = -3973.1477 E_bond = 0.0747 E_angle = 3.1896
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.3258
	-E_coul = 27072.9519 E_long = -31781.6897 Press = -558.5178
	-Volume = 11055.0310
	+ 2 0.957034 7.99974e-06
	+ 2 104.52 0.000816583
	+---------------- Step 2260000 ----- CPU = 21488.3141 (sec) ----------------
	+TotEng = -3308.6191 KinEng = 644.9198 Temp = 298.8360
	+PotEng = -3953.5389 E_bond = 0.6704 E_angle = 1.6415
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.9923
	+E_coul = 27060.6885 E_long = -31749.5317 Press = -498.1059
	+Volume = 11229.4396
	SHAKE stats (type/ave/delta) on step 2265000
	- 2 0.957026 6.56333e-06
	- 2 104.52 0.000541249
	----------------- Step 2265000 ----- CPU = 34251.6681 (sec) ----------------
	-TotEng = -3285.6508 KinEng = 622.7290 Temp = 288.5534
	-PotEng = -3908.3799 E_bond = 1.3978 E_angle = 1.7023
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 707.1908
	-E_coul = 27157.6618 E_long = -31776.3326 Press = -340.8245
	-Volume = 10880.0976
	+ 2 0.956973 9.34484e-06
	+ 2 104.52 0.000890248
	+---------------- Step 2265000 ----- CPU = 21533.1687 (sec) ----------------
	+TotEng = -3310.9961 KinEng = 622.2906 Temp = 288.3503
	+PotEng = -3933.2867 E_bond = 0.8036 E_angle = 3.1817
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 687.9034
	+E_coul = 27126.9563 E_long = -31752.1317 Press = -960.6389
	+Volume = 10962.8942
	SHAKE stats (type/ave/delta) on step 2270000
	- 2 0.957004 7.50102e-06
	- 2 104.52 0.000515396
	----------------- Step 2270000 ----- CPU = 34314.6857 (sec) ----------------
	-TotEng = -3239.5495 KinEng = 701.4401 Temp = 325.0257
	-PotEng = -3940.9896 E_bond = 2.2098 E_angle = 3.2113
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.9396
	-E_coul = 27092.0650 E_long = -31777.4152 Press = -53.0893
	-Volume = 10891.3080
	+ 2 0.95703 9.05621e-06
	+ 2 104.52 0.000662743
	+---------------- Step 2270000 ----- CPU = 21578.2034 (sec) ----------------
	+TotEng = -3330.1531 KinEng = 628.9695 Temp = 291.4451
	+PotEng = -3959.1226 E_bond = 0.6081 E_angle = 2.9871
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.9239
	+E_coul = 27021.3028 E_long = -31747.9445 Press = 428.9566
	+Volume = 10773.2136
	SHAKE stats (type/ave/delta) on step 2275000
	- 2 0.956997 9.48066e-06
	- 2 104.52 0.000569524
	----------------- Step 2275000 ----- CPU = 34394.6625 (sec) ----------------
	-TotEng = -3307.5762 KinEng = 656.8612 Temp = 304.3692
	-PotEng = -3964.4374 E_bond = 0.2934 E_angle = 0.6307
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 802.0534
	-E_coul = 27009.1652 E_long = -31776.5801 Press = 788.3588
	-Volume = 11124.3481
	+ 2 0.957008 1.3486e-05
	+ 2 104.52 0.001247
	+---------------- Step 2275000 ----- CPU = 21623.9735 (sec) ----------------
	+TotEng = -3292.6465 KinEng = 652.3471 Temp = 302.2775
	+PotEng = -3944.9937 E_bond = 1.2562 E_angle = 2.5471
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.7628
	+E_coul = 27084.0750 E_long = -31751.6347 Press = -412.9969
	+Volume = 10863.5925
	SHAKE stats (type/ave/delta) on step 2280000
	- 2 0.956989 7.19024e-06
	- 2 104.52 0.000525743
	----------------- Step 2280000 ----- CPU = 34459.8465 (sec) ----------------
	-TotEng = -3315.0571 KinEng = 620.3322 Temp = 287.4428
	-PotEng = -3935.3893 E_bond = 1.9469 E_angle = 1.8500
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 717.8032
	-E_coul = 27120.2377 E_long = -31777.2272 Press = -676.8323
	-Volume = 10999.8801
	+ 2 0.957023 1.2251e-05
	+ 2 104.52 0.00114746
	+---------------- Step 2280000 ----- CPU = 21673.3225 (sec) ----------------
	+TotEng = -3272.9657 KinEng = 616.8711 Temp = 285.8391
	+PotEng = -3889.8369 E_bond = 1.4109 E_angle = 1.9277
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.2239
	+E_coul = 27089.8872 E_long = -31749.2866 Press = 1039.2696
	+Volume = 10934.0866
	SHAKE stats (type/ave/delta) on step 2285000
	- 2 0.957019 7.56858e-06
	- 2 104.52 0.00053545
	----------------- Step 2285000 ----- CPU = 34525.7909 (sec) ----------------
	-TotEng = -3296.4464 KinEng = 633.8594 Temp = 293.7109
	-PotEng = -3930.3058 E_bond = 0.4194 E_angle = 2.2885
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 729.4410
	-E_coul = 27116.9315 E_long = -31779.3863 Press = -8.1824
	-Volume = 10970.4901
	+ 2 0.956998 9.35463e-06
	+ 2 104.52 0.000778887
	+---------------- Step 2285000 ----- CPU = 21721.5342 (sec) ----------------
	+TotEng = -3322.1169 KinEng = 627.7848 Temp = 290.8961
	+PotEng = -3949.9016 E_bond = 0.6848 E_angle = 1.1051
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.5039
	+E_coul = 27049.0555 E_long = -31750.2511 Press = -103.1288
	+Volume = 11049.5124
	SHAKE stats (type/ave/delta) on step 2290000
	- 2 0.956987 8.5278e-06
	- 2 104.52 0.00068722
	----------------- Step 2290000 ----- CPU = 34615.0165 (sec) ----------------
	-TotEng = -3377.7851 KinEng = 625.4347 Temp = 289.8071
	-PotEng = -4003.2198 E_bond = 0.8983 E_angle = 2.0971
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9950
	-E_coul = 27036.1707 E_long = -31777.3809 Press = -804.7151
	-Volume = 10981.7401
	+ 2 0.957014 1.49044e-05
	+ 2 104.52 0.00159849
	+---------------- Step 2290000 ----- CPU = 21769.8172 (sec) ----------------
	+TotEng = -3224.4940 KinEng = 676.3753 Temp = 313.4115
	+PotEng = -3900.8693 E_bond = 0.6845 E_angle = 1.0619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 701.7816
	+E_coul = 27145.3785 E_long = -31749.7758 Press = -365.1926
	+Volume = 10877.2844
	SHAKE stats (type/ave/delta) on step 2295000
	- 2 0.956972 5.15086e-06
	- 2 104.52 0.000410184
	----------------- Step 2295000 ----- CPU = 34684.1291 (sec) ----------------
	-TotEng = -3300.4337 KinEng = 653.7118 Temp = 302.9099
	-PotEng = -3954.1454 E_bond = 1.2249 E_angle = 1.2496
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 795.6930
	-E_coul = 27025.5186 E_long = -31777.8316 Press = 1195.3547
	-Volume = 10849.9528
	+ 2 0.956967 7.95413e-06
	+ 2 104.52 0.00065781
	+---------------- Step 2295000 ----- CPU = 21817.9791 (sec) ----------------
	+TotEng = -3276.4496 KinEng = 666.9166 Temp = 309.0286
	+PotEng = -3943.3662 E_bond = 0.9031 E_angle = 3.0767
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 760.7005
	+E_coul = 27042.6211 E_long = -31750.6675 Press = -60.3773
	+Volume = 11224.5919
	SHAKE stats (type/ave/delta) on step 2300000
	- 2 0.957006 4.66651e-06
	- 2 104.52 0.000475607
	----------------- Step 2300000 ----- CPU = 34747.6802 (sec) ----------------
	-TotEng = -3204.8268 KinEng = 653.7181 Temp = 302.9128
	-PotEng = -3858.5449 E_bond = 1.6169 E_angle = 3.3918
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 644.2524
	-E_coul = 27269.5955 E_long = -31777.4015 Press = -1350.4890
	-Volume = 10977.6516
	+ 2 0.957012 6.62285e-06
	+ 2 104.52 0.000403593
	+---------------- Step 2300000 ----- CPU = 21866.5837 (sec) ----------------
	+TotEng = -3288.0702 KinEng = 655.1902 Temp = 303.5949
	+PotEng = -3943.2603 E_bond = 0.5104 E_angle = 0.6626
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 757.1550
	+E_coul = 27048.2836 E_long = -31749.8719 Press = -100.4661
	+Volume = 11235.6532
	SHAKE stats (type/ave/delta) on step 2305000
	- 2 0.956932 8.7453e-06
	- 2 104.52 0.000827773
	----------------- Step 2305000 ----- CPU = 34809.9949 (sec) ----------------
	-TotEng = -3269.0538 KinEng = 651.7976 Temp = 302.0229
	-PotEng = -3920.8515 E_bond = 1.3592 E_angle = 1.0645
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.8506
	-E_coul = 27121.2867 E_long = -31780.4125 Press = 291.3329
	-Volume = 10777.1955
	+ 2 0.957076 1.38959e-05
	+ 2 104.52 0.00104026
	+---------------- Step 2305000 ----- CPU = 21914.7036 (sec) ----------------
	+TotEng = -3294.7395 KinEng = 614.6107 Temp = 284.7916
	+PotEng = -3909.3502 E_bond = 0.2151 E_angle = 0.4565
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 676.5182
	+E_coul = 27163.0846 E_long = -31749.6247 Press = -1196.8302
	+Volume = 11084.7284
	SHAKE stats (type/ave/delta) on step 2310000
	- 2 0.956968 1.81647e-05
	- 2 104.52 0.00228686
	----------------- Step 2310000 ----- CPU = 34891.5528 (sec) ----------------
	-TotEng = -3285.7209 KinEng = 651.5801 Temp = 301.9221
	-PotEng = -3937.3009 E_bond = 0.5440 E_angle = 2.0081
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 723.9577
	-E_coul = 27116.0829 E_long = -31779.8936 Press = -219.2406
	-Volume = 10885.5113
	+ 2 0.957046 1.58593e-05
	+ 2 104.52 0.000704905
	+---------------- Step 2310000 ----- CPU = 21962.7821 (sec) ----------------
	+TotEng = -3301.1375 KinEng = 664.9749 Temp = 308.1289
	+PotEng = -3966.1125 E_bond = 0.8216 E_angle = 2.1526
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.5781
	+E_coul = 27070.6264 E_long = -31752.2911 Press = -1022.3121
	+Volume = 11150.9367
	SHAKE stats (type/ave/delta) on step 2315000
	- 2 0.956993 6.03e-06
	- 2 104.52 0.000694694
	----------------- Step 2315000 ----- CPU = 34962.9995 (sec) ----------------
	-TotEng = -3302.5025 KinEng = 665.6279 Temp = 308.4315
	-PotEng = -3968.1304 E_bond = 0.7317 E_angle = 1.0330
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 794.1260
	-E_coul = 27016.4390 E_long = -31780.4601 Press = 838.9901
	-Volume = 10867.0803
	+ 2 0.956989 5.4331e-06
	+ 2 104.52 0.000387576
	+---------------- Step 2315000 ----- CPU = 22011.3698 (sec) ----------------
	+TotEng = -3326.9520 KinEng = 653.5806 Temp = 302.8491
	+PotEng = -3980.5326 E_bond = 0.7985 E_angle = 1.9812
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 744.8137
	+E_coul = 27022.7398 E_long = -31750.8658 Press = -172.3448
	+Volume = 10877.9995
	SHAKE stats (type/ave/delta) on step 2320000
	- 2 0.95699 4.40818e-06
	- 2 104.52 0.000405518
	----------------- Step 2320000 ----- CPU = 35047.7099 (sec) ----------------
	-TotEng = -3300.1448 KinEng = 640.2333 Temp = 296.6644
	-PotEng = -3940.3782 E_bond = 1.4682 E_angle = 0.6269
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.5351
	-E_coul = 27122.3674 E_long = -31779.3758 Press = -794.3290
	-Volume = 11022.3830
	+ 2 0.956985 1.22184e-05
	+ 2 104.52 0.000785871
	+---------------- Step 2320000 ----- CPU = 22059.6803 (sec) ----------------
	+TotEng = -3307.8678 KinEng = 662.0607 Temp = 306.7785
	+PotEng = -3969.9285 E_bond = 0.6173 E_angle = 2.2590
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.9882
	+E_coul = 27005.6140 E_long = -31751.4071 Press = 1073.4311
	+Volume = 10727.1128
	SHAKE stats (type/ave/delta) on step 2325000
	- 2 0.957032 1.2306e-05
	- 2 104.52 0.00102501
	----------------- Step 2325000 ----- CPU = 35123.9378 (sec) ----------------
	-TotEng = -3293.3401 KinEng = 643.2503 Temp = 298.0624
	-PotEng = -3936.5905 E_bond = 1.0158 E_angle = 1.1518
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.2671
	-E_coul = 27146.9184 E_long = -31781.9436 Press = -618.3214
	-Volume = 10917.9117
	+ 2 0.956971 6.11614e-06
	+ 2 104.52 0.000393295
	+---------------- Step 2325000 ----- CPU = 22108.1711 (sec) ----------------
	+TotEng = -3290.1110 KinEng = 626.5065 Temp = 290.3038
	+PotEng = -3916.6176 E_bond = 1.5794 E_angle = 2.7724
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 756.6090
	+E_coul = 27072.8326 E_long = -31750.4110 Press = 970.3803
	+Volume = 10755.5907
	SHAKE stats (type/ave/delta) on step 2330000
	- 2 0.956995 5.02324e-06
	- 2 104.52 0.000432471
	----------------- Step 2330000 ----- CPU = 35188.9869 (sec) ----------------
	-TotEng = -3319.8081 KinEng = 638.7021 Temp = 295.9549
	-PotEng = -3958.5102 E_bond = 0.0093 E_angle = 1.3794
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3272
	-E_coul = 27076.9386 E_long = -31778.1647 Press = -318.0650
	-Volume = 10883.1313
	+ 2 0.956945 8.01595e-06
	+ 2 104.52 0.000628956
	+---------------- Step 2330000 ----- CPU = 22156.3988 (sec) ----------------
	+TotEng = -3278.4137 KinEng = 671.1378 Temp = 310.9845
	+PotEng = -3949.5514 E_bond = 0.3874 E_angle = 3.4577
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 718.9373
	+E_coul = 27077.4321 E_long = -31749.7659 Press = 210.8414
	+Volume = 10757.1809
	SHAKE stats (type/ave/delta) on step 2335000
	- 2 0.95704 5.56065e-06
	- 2 104.52 0.000384452
	----------------- Step 2335000 ----- CPU = 35261.0180 (sec) ----------------
	-TotEng = -3330.7279 KinEng = 631.4859 Temp = 292.6111
	-PotEng = -3962.2138 E_bond = 1.3100 E_angle = 1.6944
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 669.7952
	-E_coul = 27144.9913 E_long = -31780.0046 Press = -1763.5745
	-Volume = 11065.0013
	+ 2 0.957017 9.22393e-06
	+ 2 104.52 0.000987536
	+---------------- Step 2335000 ----- CPU = 22204.6895 (sec) ----------------
	+TotEng = -3274.0332 KinEng = 647.5252 Temp = 300.0432
	+PotEng = -3921.5584 E_bond = 2.5374 E_angle = 2.0308
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.1464
	+E_coul = 27084.0510 E_long = -31749.3239 Press = -308.9288
	+Volume = 11034.4656
	SHAKE stats (type/ave/delta) on step 2340000
	- 2 0.95704 4.88237e-06
	- 2 104.52 0.000389329
	----------------- Step 2340000 ----- CPU = 35340.5339 (sec) ----------------
	-TotEng = -3289.5178 KinEng = 635.7585 Temp = 294.5909
	-PotEng = -3925.2763 E_bond = 0.4016 E_angle = 1.7114
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.8602
	-E_coul = 27122.5643 E_long = -31777.8138 Press = -539.2304
	-Volume = 11142.1992
	+ 2 0.957054 5.51876e-06
	+ 2 104.52 0.000518674
	+---------------- Step 2340000 ----- CPU = 22251.9965 (sec) ----------------
	+TotEng = -3354.8462 KinEng = 640.8249 Temp = 296.9385
	+PotEng = -3995.6711 E_bond = 0.2377 E_angle = 1.7770
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 772.7094
	+E_coul = 26979.3791 E_long = -31749.7742 Press = 328.1134
	+Volume = 10935.6076
	SHAKE stats (type/ave/delta) on step 2345000
	- 2 0.956992 6.33445e-06
	- 2 104.52 0.00061359
	----------------- Step 2345000 ----- CPU = 35410.4517 (sec) ----------------
	-TotEng = -3308.6207 KinEng = 646.1498 Temp = 299.4059
	-PotEng = -3954.7704 E_bond = 1.4695 E_angle = 0.6258
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 806.7792
	-E_coul = 27012.4592 E_long = -31776.1041 Press = 870.4071
	-Volume = 10994.9388
	+ 2 0.957043 8.6266e-06
	+ 2 104.52 0.000832706
	+---------------- Step 2345000 ----- CPU = 22299.3675 (sec) ----------------
	+TotEng = -3288.0436 KinEng = 637.8744 Temp = 295.5713
	+PotEng = -3925.9180 E_bond = 0.3780 E_angle = 1.8505
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0345
	+E_coul = 27064.9599 E_long = -31752.1409 Press = 706.6197
	+Volume = 10858.6183
	SHAKE stats (type/ave/delta) on step 2350000
	- 2 0.957038 1.1348e-05
	- 2 104.52 0.000638293
	----------------- Step 2350000 ----- CPU = 35494.3088 (sec) ----------------
	-TotEng = -3270.1427 KinEng = 678.1682 Temp = 314.2422
	-PotEng = -3948.3108 E_bond = 0.9717 E_angle = 3.4564
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 749.2881
	-E_coul = 27077.0167 E_long = -31779.0436 Press = -303.3722
	-Volume = 11165.8886
	+ 2 0.957022 8.30878e-06
	+ 2 104.52 0.000528334
	+---------------- Step 2350000 ----- CPU = 22347.2281 (sec) ----------------
	+TotEng = -3264.9854 KinEng = 662.9225 Temp = 307.1779
	+PotEng = -3927.9079 E_bond = 1.7998 E_angle = 1.0355
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 716.8637
	+E_coul = 27101.6329 E_long = -31749.2398 Press = 91.6337
	+Volume = 10746.2150
	SHAKE stats (type/ave/delta) on step 2355000
	- 2 0.957007 7.65815e-06
	- 2 104.52 0.000563149
	----------------- Step 2355000 ----- CPU = 35565.6605 (sec) ----------------
	-TotEng = -3370.0612 KinEng = 593.5560 Temp = 275.0355
	-PotEng = -3963.6172 E_bond = 1.4599 E_angle = 1.9889
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 767.6316
	-E_coul = 27041.8167 E_long = -31776.5143 Press = -133.5317
	-Volume = 11010.5343
	+ 2 0.957014 6.75011e-06
	+ 2 104.52 0.000449236
	+---------------- Step 2355000 ----- CPU = 22395.9338 (sec) ----------------
	+TotEng = -3280.3785 KinEng = 684.4233 Temp = 317.1406
	+PotEng = -3964.8018 E_bond = 0.5225 E_angle = 0.6336
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1348
	+E_coul = 27052.8329 E_long = -31750.9256 Press = -56.1047
	+Volume = 10839.9048
	SHAKE stats (type/ave/delta) on step 2360000
	- 2 0.957029 5.87252e-06
	- 2 104.52 0.000499142
	----------------- Step 2360000 ----- CPU = 35649.4814 (sec) ----------------
	-TotEng = -3376.7038 KinEng = 597.0600 Temp = 276.6592
	-PotEng = -3973.7637 E_bond = 1.2275 E_angle = 1.9048
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 712.3442
	-E_coul = 27090.8928 E_long = -31780.1331 Press = -713.8568
	-Volume = 10830.3184
	+ 2 0.957053 4.62359e-06
	+ 2 104.52 0.000415855
	+---------------- Step 2360000 ----- CPU = 22445.6945 (sec) ----------------
	+TotEng = -3297.7462 KinEng = 636.2459 Temp = 294.8167
	+PotEng = -3933.9921 E_bond = 0.9341 E_angle = 0.4095
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 750.1242
	+E_coul = 27064.4852 E_long = -31749.9453 Press = 189.0864
	+Volume = 10898.9556
	SHAKE stats (type/ave/delta) on step 2365000
	- 2 0.956995 4.83071e-06
	- 2 104.52 0.000389455
	----------------- Step 2365000 ----- CPU = 35720.2823 (sec) ----------------
	-TotEng = -3332.5672 KinEng = 631.0779 Temp = 292.4220
	-PotEng = -3963.6451 E_bond = 3.1420 E_angle = 1.4688
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 789.9474
	-E_coul = 27020.6870 E_long = -31778.8903 Press = 511.4035
	-Volume = 10939.4641
	+ 2 0.957045 4.93353e-06
	+ 2 104.52 0.000454876
	+---------------- Step 2365000 ----- CPU = 22494.6514 (sec) ----------------
	+TotEng = -3380.9102 KinEng = 626.2392 Temp = 290.1800
	+PotEng = -4007.1495 E_bond = 0.7184 E_angle = 1.7619
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 818.9444
	+E_coul = 26919.9761 E_long = -31748.5502 Press = 1226.0160
	+Volume = 10824.4859
	SHAKE stats (type/ave/delta) on step 2370000
	- 2 0.957022 4.54858e-06
	- 2 104.52 0.000389729
	----------------- Step 2370000 ----- CPU = 35803.2739 (sec) ----------------
	-TotEng = -3272.6438 KinEng = 644.3111 Temp = 298.5539
	-PotEng = -3916.9549 E_bond = 0.6997 E_angle = 2.1515
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 734.9643
	-E_coul = 27122.1255 E_long = -31776.8959 Press = -96.3672
	-Volume = 11013.7852
	+ 2 0.956991 8.86343e-06
	+ 2 104.52 0.000555219
	+---------------- Step 2370000 ----- CPU = 22543.2637 (sec) ----------------
	+TotEng = -3312.6861 KinEng = 679.9614 Temp = 315.0731
	+PotEng = -3992.6475 E_bond = 0.7010 E_angle = 2.5269
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 762.9619
	+E_coul = 26990.8017 E_long = -31749.6390 Press = -122.4562
	+Volume = 10985.8275
	SHAKE stats (type/ave/delta) on step 2375000
	- 2 0.95703 4.31436e-06
	- 2 104.52 0.000372687
	----------------- Step 2375000 ----- CPU = 35875.6002 (sec) ----------------
	-TotEng = -3305.9290 KinEng = 624.5988 Temp = 289.4198
	-PotEng = -3930.5278 E_bond = 1.2498 E_angle = 1.8400
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 773.3798
	-E_coul = 27071.9467 E_long = -31778.9441 Press = 1154.0925
	-Volume = 10696.8501
	+ 2 0.957002 8.92326e-06
	+ 2 104.52 0.000605333
	+---------------- Step 2375000 ----- CPU = 22591.9469 (sec) ----------------
	+TotEng = -3308.7274 KinEng = 650.6720 Temp = 301.5014
	+PotEng = -3959.3994 E_bond = 1.6787 E_angle = 0.5555
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.0968
	+E_coul = 27082.5411 E_long = -31750.2714 Press = -1241.2993
	+Volume = 11272.1438
	SHAKE stats (type/ave/delta) on step 2380000
	- 2 0.957057 5.51543e-06
	- 2 104.52 0.000403583
	----------------- Step 2380000 ----- CPU = 35961.3725 (sec) ----------------
	-TotEng = -3282.3391 KinEng = 660.0349 Temp = 305.8398
	-PotEng = -3942.3740 E_bond = 0.6556 E_angle = 2.7611
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 739.5256
	-E_coul = 27088.7822 E_long = -31774.0986 Press = 124.2479
	-Volume = 10788.9707
	+ 2 0.957073 8.94709e-06
	+ 2 104.52 0.000894749
	+---------------- Step 2380000 ----- CPU = 22637.8632 (sec) ----------------
	+TotEng = -3292.7829 KinEng = 665.0050 Temp = 308.1428
	+PotEng = -3957.7879 E_bond = 0.6319 E_angle = 1.4076
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.7779
	+E_coul = 27063.3492 E_long = -31749.9544 Press = -621.1908
	+Volume = 11068.2992
	SHAKE stats (type/ave/delta) on step 2385000
	- 2 0.957043 6.88189e-06
	- 2 104.52 0.000461099
	----------------- Step 2385000 ----- CPU = 36034.8877 (sec) ----------------
	-TotEng = -3270.1143 KinEng = 668.8125 Temp = 309.9071
	-PotEng = -3938.9268 E_bond = 0.3291 E_angle = 1.3470
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 735.9965
	-E_coul = 27101.2976 E_long = -31777.8970 Press = -223.3593
	-Volume = 11065.4332
	+ 2 0.956988 4.33623e-06
	+ 2 104.52 0.000397163
	+---------------- Step 2385000 ----- CPU = 22683.1455 (sec) ----------------
	+TotEng = -3323.2581 KinEng = 639.5980 Temp = 296.3700
	+PotEng = -3962.8561 E_bond = 0.3195 E_angle = 0.7349
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 751.3681
	+E_coul = 27034.5383 E_long = -31749.8169 Press = 492.1591
	+Volume = 10726.6757
	SHAKE stats (type/ave/delta) on step 2390000
	- 2 0.957027 7.19747e-06
	- 2 104.52 0.000910754
	----------------- Step 2390000 ----- CPU = 36118.7707 (sec) ----------------
	-TotEng = -3307.4028 KinEng = 673.6291 Temp = 312.1390
	-PotEng = -3981.0319 E_bond = 0.2165 E_angle = 2.4455
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.1670
	-E_coul = 27029.1100 E_long = -31775.9709 Press = -84.6797
	-Volume = 11049.6675
	+ 2 0.957023 5.16435e-06
	+ 2 104.52 0.000363741
	+---------------- Step 2390000 ----- CPU = 22728.0668 (sec) ----------------
	+TotEng = -3290.0734 KinEng = 636.2236 Temp = 294.8064
	+PotEng = -3926.2970 E_bond = 0.5602 E_angle = 0.7283
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 721.2075
	+E_coul = 27098.9968 E_long = -31747.7898 Press = -292.1767
	+Volume = 10942.2337
	SHAKE stats (type/ave/delta) on step 2395000
	- 2 0.956979 8.34215e-06
	- 2 104.52 0.000499925
	----------------- Step 2395000 ----- CPU = 36197.2907 (sec) ----------------
	-TotEng = -3302.2754 KinEng = 633.9806 Temp = 293.7671
	-PotEng = -3936.2560 E_bond = 1.5330 E_angle = 3.3725
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 738.2665
	-E_coul = 27098.3909 E_long = -31777.8189 Press = -98.1469
	-Volume = 10954.7493
	+ 2 0.957026 7.72182e-06
	+ 2 104.52 0.00076305
	+---------------- Step 2395000 ----- CPU = 22773.6534 (sec) ----------------
	+TotEng = -3335.8984 KinEng = 617.3518 Temp = 286.0618
	+PotEng = -3953.2501 E_bond = 0.2595 E_angle = 0.7678
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.1853
	+E_coul = 27066.3494 E_long = -31752.8122 Press = -376.6781
	+Volume = 10969.1022
	SHAKE stats (type/ave/delta) on step 2400000
	- 2 0.957028 5.44254e-06
	- 2 104.52 0.000433177
	----------------- Step 2400000 ----- CPU = 36273.6175 (sec) ----------------
	-TotEng = -3296.0382 KinEng = 670.0843 Temp = 310.4964
	-PotEng = -3966.1225 E_bond = 1.3897 E_angle = 4.1827
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 722.9212
	-E_coul = 27083.5428 E_long = -31778.1589 Press = -789.8663
	-Volume = 11054.5145
	+ 2 0.956989 4.48522e-06
	+ 2 104.52 0.000414509
	+---------------- Step 2400000 ----- CPU = 22819.9239 (sec) ----------------
	+TotEng = -3252.7709 KinEng = 649.5916 Temp = 301.0007
	+PotEng = -3902.3625 E_bond = 0.3424 E_angle = 0.8732
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 708.4885
	+E_coul = 27137.6973 E_long = -31749.7639 Press = -228.3125
	+Volume = 10940.2258
	SHAKE stats (type/ave/delta) on step 2405000
	- 2 0.957017 1.04773e-05
	- 2 104.52 0.000778428
	----------------- Step 2405000 ----- CPU = 36344.4967 (sec) ----------------
	-TotEng = -3300.8762 KinEng = 690.0104 Temp = 319.7295
	-PotEng = -3990.8866 E_bond = 0.3489 E_angle = 2.6789
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 693.8251
	-E_coul = 27089.3395 E_long = -31777.0790 Press = -1271.2618
	-Volume = 10965.7568
	+ 2 0.956971 4.48778e-06
	+ 2 104.52 0.000434366
	+---------------- Step 2405000 ----- CPU = 22868.1590 (sec) ----------------
	+TotEng = -3290.6329 KinEng = 616.9622 Temp = 285.8812
	+PotEng = -3907.5950 E_bond = 0.2698 E_angle = 0.9534
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.0447
	+E_coul = 27137.2980 E_long = -31748.1609 Press = -831.9729
	+Volume = 11148.3676
	SHAKE stats (type/ave/delta) on step 2410000
	- 2 0.956987 8.72047e-06
	- 2 104.52 0.000738708
	----------------- Step 2410000 ----- CPU = 36431.3915 (sec) ----------------
	-TotEng = -3259.9916 KinEng = 646.5070 Temp = 299.5714
	-PotEng = -3906.4986 E_bond = 1.9975 E_angle = 3.3409
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.8135
	-E_coul = 27121.5487 E_long = -31776.1992 Press = -152.8169
	-Volume = 11004.0335
	+ 2 0.956968 1.16773e-05
	+ 2 104.52 0.000878683
	+---------------- Step 2410000 ----- CPU = 22916.0252 (sec) ----------------
	+TotEng = -3222.4981 KinEng = 699.8631 Temp = 324.2950
	+PotEng = -3922.3612 E_bond = 0.3079 E_angle = 0.7174
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.6893
	+E_coul = 27127.1811 E_long = -31748.2569 Press = -616.4025
	+Volume = 10846.2886
	SHAKE stats (type/ave/delta) on step 2415000
	- 2 0.95704 4.56677e-06
	- 2 104.52 0.000440221
	----------------- Step 2415000 ----- CPU = 36510.6427 (sec) ----------------
	-TotEng = -3323.7624 KinEng = 650.7108 Temp = 301.5193
	-PotEng = -3974.4732 E_bond = 1.0762 E_angle = 3.0098
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.6629
	-E_coul = 27095.6802 E_long = -31778.9023 Press = -942.6328
	-Volume = 10991.8234
	+ 2 0.956973 9.39784e-06
	+ 2 104.52 0.000644122
	+---------------- Step 2415000 ----- CPU = 22965.1204 (sec) ----------------
	+TotEng = -3306.9717 KinEng = 645.2562 Temp = 298.9918
	+PotEng = -3952.2279 E_bond = 0.5168 E_angle = 1.2420
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 702.5386
	+E_coul = 27093.3872 E_long = -31749.9124 Press = -223.3787
	+Volume = 10703.4174
	SHAKE stats (type/ave/delta) on step 2420000
	- 2 0.956985 5.8793e-06
	- 2 104.52 0.000454914
	----------------- Step 2420000 ----- CPU = 36586.2233 (sec) ----------------
	-TotEng = -3243.7517 KinEng = 665.7058 Temp = 308.4676
	-PotEng = -3909.4575 E_bond = 1.6077 E_angle = 1.2673
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.8163
	-E_coul = 27138.9965 E_long = -31778.1454 Press = -208.4170
	-Volume = 11026.9634
	+ 2 0.957035 9.14256e-06
	+ 2 104.52 0.000639617
	+---------------- Step 2420000 ----- CPU = 23013.8261 (sec) ----------------
	+TotEng = -3311.4674 KinEng = 638.2788 Temp = 295.7587
	+PotEng = -3949.7462 E_bond = 0.9927 E_angle = 0.6740
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.1686
	+E_coul = 27091.2079 E_long = -31748.7894 Press = -541.6857
	+Volume = 10961.4083
	SHAKE stats (type/ave/delta) on step 2425000
	- 2 0.957025 1.81097e-05
	- 2 104.52 0.00133525
	----------------- Step 2425000 ----- CPU = 36672.4159 (sec) ----------------
	-TotEng = -3295.9117 KinEng = 635.9282 Temp = 294.6695
	-PotEng = -3931.8399 E_bond = 0.7703 E_angle = 2.2525
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 699.8916
	-E_coul = 27145.4215 E_long = -31780.1758 Press = -931.8097
	-Volume = 11036.9013
	+ 2 0.957026 8.73849e-06
	+ 2 104.52 0.000636041
	+---------------- Step 2425000 ----- CPU = 23062.0642 (sec) ----------------
	+TotEng = -3261.8238 KinEng = 670.8671 Temp = 310.8591
	+PotEng = -3932.6909 E_bond = 0.2350 E_angle = 1.2087
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 697.9213
	+E_coul = 27117.0285 E_long = -31749.0843 Press = -1024.8874
	+Volume = 11198.8713
	SHAKE stats (type/ave/delta) on step 2430000
	- 2 0.957017 8.97718e-06
	- 2 104.52 0.000798633
	----------------- Step 2430000 ----- CPU = 36748.3985 (sec) ----------------
	-TotEng = -3362.6347 KinEng = 615.5196 Temp = 285.2128
	-PotEng = -3978.1543 E_bond = 0.4918 E_angle = 4.5598
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 748.1253
	-E_coul = 27050.7969 E_long = -31782.1280 Press = -478.9151
	-Volume = 11147.7684
	+ 2 0.956938 7.21057e-06
	+ 2 104.52 0.000497308
	+---------------- Step 2430000 ----- CPU = 23110.0901 (sec) ----------------
	+TotEng = -3337.7136 KinEng = 636.1301 Temp = 294.7631
	+PotEng = -3973.8437 E_bond = 0.3447 E_angle = 0.9327
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.6494
	+E_coul = 27010.5660 E_long = -31752.3365 Press = 157.9080
	+Volume = 11027.9594
	SHAKE stats (type/ave/delta) on step 2435000
	- 2 0.956955 6.71161e-06
	- 2 104.52 0.000732238
	----------------- Step 2435000 ----- CPU = 36823.2968 (sec) ----------------
	-TotEng = -3272.5236 KinEng = 681.4458 Temp = 315.7610
	-PotEng = -3953.9693 E_bond = 0.8364 E_angle = 3.3219
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 792.8351
	-E_coul = 27026.5858 E_long = -31777.5486 Press = 1236.5450
	-Volume = 10854.6716
	+ 2 0.957031 4.22645e-06
	+ 2 104.52 0.000460096
	+---------------- Step 2435000 ----- CPU = 23157.7434 (sec) ----------------
	+TotEng = -3325.8102 KinEng = 639.0030 Temp = 296.0943
	+PotEng = -3964.8132 E_bond = 1.2497 E_angle = 1.7877
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 692.5183
	+E_coul = 27091.4000 E_long = -31751.7689 Press = -1320.7226
	+Volume = 10892.0877
	SHAKE stats (type/ave/delta) on step 2440000
	- 2 0.95695 5.2852e-06
	- 2 104.52 0.000382927
	----------------- Step 2440000 ----- CPU = 36897.5010 (sec) ----------------
	-TotEng = -3232.5958 KinEng = 680.8230 Temp = 315.4724
	-PotEng = -3913.4188 E_bond = 2.2647 E_angle = 1.9664
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 732.0765
	-E_coul = 27129.0952 E_long = -31778.8216 Press = 656.9715
	-Volume = 10744.5730
	+ 2 0.957043 7.2278e-06
	+ 2 104.52 0.000553034
	+---------------- Step 2440000 ----- CPU = 23206.3241 (sec) ----------------
	+TotEng = -3285.9047 KinEng = 631.5154 Temp = 292.6248
	+PotEng = -3917.4201 E_bond = 0.4492 E_angle = 0.8824
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 713.5198
	+E_coul = 27119.6236 E_long = -31751.8951 Press = -153.0633
	+Volume = 10882.7436
	SHAKE stats (type/ave/delta) on step 2445000
	- 2 0.957007 1.07128e-05
	- 2 104.52 0.00113759
	----------------- Step 2445000 ----- CPU = 36960.5902 (sec) ----------------
	-TotEng = -3357.9507 KinEng = 644.2527 Temp = 298.5269
	-PotEng = -4002.2035 E_bond = 1.4274 E_angle = 0.8480
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 861.0173
	-E_coul = 26914.9134 E_long = -31780.4097 Press = 2444.6025
	-Volume = 10625.8271
	+ 2 0.956977 4.85279e-06
	+ 2 104.52 0.000495841
	+---------------- Step 2445000 ----- CPU = 23254.8105 (sec) ----------------
	+TotEng = -3309.0560 KinEng = 666.8189 Temp = 308.9833
	+PotEng = -3975.8749 E_bond = 0.4073 E_angle = 0.5544
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 764.2013
	+E_coul = 27010.6720 E_long = -31751.7100 Press = 417.7118
	+Volume = 10990.9047
	SHAKE stats (type/ave/delta) on step 2450000
	- 2 0.957013 7.07721e-06
	- 2 104.52 0.000735754
	----------------- Step 2450000 ----- CPU = 37040.2503 (sec) ----------------
	-TotEng = -3301.7944 KinEng = 652.9829 Temp = 302.5721
	-PotEng = -3954.7773 E_bond = 1.4820 E_angle = 1.4716
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 766.8634
	-E_coul = 27053.1186 E_long = -31777.7129 Press = 191.1772
	-Volume = 11015.0351
	+ 2 0.956961 7.12788e-06
	+ 2 104.52 0.000591963
	+---------------- Step 2450000 ----- CPU = 23302.9709 (sec) ----------------
	+TotEng = -3307.5338 KinEng = 644.6466 Temp = 298.7093
	+PotEng = -3952.1804 E_bond = 0.3326 E_angle = 0.5487
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 714.7122
	+E_coul = 27079.0101 E_long = -31746.7841 Press = -598.1241
	+Volume = 11044.5523
	SHAKE stats (type/ave/delta) on step 2455000
	- 2 0.957018 5.24979e-06
	- 2 104.52 0.000502534
	----------------- Step 2455000 ----- CPU = 37117.9015 (sec) ----------------
	-TotEng = -3291.7856 KinEng = 627.4249 Temp = 290.7294
	-PotEng = -3919.2105 E_bond = 2.1335 E_angle = 1.0286
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 696.4112
	-E_coul = 27159.0549 E_long = -31777.8387 Press = -262.4107
	-Volume = 10698.7644
	+ 2 0.957029 9.3557e-06
	+ 2 104.52 0.000878606
	+---------------- Step 2455000 ----- CPU = 23350.8857 (sec) ----------------
	+TotEng = -3287.6797 KinEng = 627.6508 Temp = 290.8340
	+PotEng = -3915.3305 E_bond = 0.5272 E_angle = 1.1429
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 726.4671
	+E_coul = 27107.2300 E_long = -31750.6978 Press = 360.7939
	+Volume = 10757.2486
	SHAKE stats (type/ave/delta) on step 2460000
	- 2 0.956979 7.46925e-06
	- 2 104.52 0.000705021
	----------------- Step 2460000 ----- CPU = 37189.2731 (sec) ----------------
	-TotEng = -3305.2613 KinEng = 673.6636 Temp = 312.1549
	-PotEng = -3978.9248 E_bond = 2.9540 E_angle = 1.5038
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 742.5963
	-E_coul = 27053.5348 E_long = -31779.5137 Press = -701.2048
	-Volume = 11337.0101
	+ 2 0.956965 7.09362e-06
	+ 2 104.52 0.000582307
	+---------------- Step 2460000 ----- CPU = 23398.8530 (sec) ----------------
	+TotEng = -3252.5441 KinEng = 621.6115 Temp = 288.0356
	+PotEng = -3874.1557 E_bond = 0.3811 E_angle = 0.5920
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 704.2625
	+E_coul = 27169.5157 E_long = -31748.9069 Press = 3.7600
	+Volume = 10905.6966
	SHAKE stats (type/ave/delta) on step 2465000
	- 2 0.956981 4.58655e-06
	- 2 104.52 0.000408105
	----------------- Step 2465000 ----- CPU = 37265.8015 (sec) ----------------
	-TotEng = -3249.5611 KinEng = 701.9584 Temp = 325.2659
	-PotEng = -3951.5195 E_bond = 2.7736 E_angle = 0.7698
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 741.3362
	-E_coul = 27078.0140 E_long = -31774.4132 Press = -255.2645
	-Volume = 10909.4699
	+ 2 0.95702 1.14175e-05
	+ 2 104.52 0.00104548
	+---------------- Step 2465000 ----- CPU = 23446.6480 (sec) ----------------
	+TotEng = -3269.0892 KinEng = 647.6988 Temp = 300.1236
	+PotEng = -3916.7880 E_bond = 0.3473 E_angle = 0.7781
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 679.8565
	+E_coul = 27150.4617 E_long = -31748.2315 Press = -914.9083
	+Volume = 10832.2209
	SHAKE stats (type/ave/delta) on step 2470000
	- 2 0.957023 8.23287e-06
	- 2 104.52 0.000552824
	----------------- Step 2470000 ----- CPU = 37350.8785 (sec) ----------------
	-TotEng = -3242.6998 KinEng = 669.7610 Temp = 310.3466
	-PotEng = -3912.4608 E_bond = 2.0988 E_angle = 1.5266
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 747.2840
	-E_coul = 27112.5872 E_long = -31775.9575 Press = 673.7562
	-Volume = 10944.5687
	+ 2 0.957013 9.47494e-06
	+ 2 104.52 0.00113296
	+---------------- Step 2470000 ----- CPU = 23494.8064 (sec) ----------------
	+TotEng = -3271.8208 KinEng = 675.1550 Temp = 312.8460
	+PotEng = -3946.9758 E_bond = 0.1228 E_angle = 0.2916
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 763.0956
	+E_coul = 27039.7862 E_long = -31750.2720 Press = 454.4339
	+Volume = 10885.9897
	SHAKE stats (type/ave/delta) on step 2475000
	- 2 0.956995 8.80875e-06
	- 2 104.52 0.000551903
	----------------- Step 2475000 ----- CPU = 37443.3871 (sec) ----------------
	-TotEng = -3279.6580 KinEng = 681.1168 Temp = 315.6085
	-PotEng = -3960.7748 E_bond = 0.4128 E_angle = 2.1709
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 728.2431
	-E_coul = 27085.6209 E_long = -31777.2225 Press = -624.1195
	-Volume = 11090.3312
	+ 2 0.956926 6.63633e-06
	+ 2 104.52 0.000800878
	+---------------- Step 2475000 ----- CPU = 23542.7358 (sec) ----------------
	+TotEng = -3300.9091 KinEng = 619.1975 Temp = 286.9170
	+PotEng = -3920.1065 E_bond = 0.2241 E_angle = 0.8894
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 727.0115
	+E_coul = 27101.4821 E_long = -31749.7137 Press = 186.2021
	+Volume = 10815.2244
	SHAKE stats (type/ave/delta) on step 2480000
	- 2 0.957022 5.47216e-06
	- 2 104.52 0.000385303
	----------------- Step 2480000 ----- CPU = 37527.4573 (sec) ----------------
	-TotEng = -3294.1340 KinEng = 638.3694 Temp = 295.8007
	-PotEng = -3932.5034 E_bond = 2.4121 E_angle = 1.0693
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 703.4558
	-E_coul = 27140.5554 E_long = -31779.9959 Press = -717.1104
	-Volume = 10944.4065
	+ 2 0.95699 7.08005e-06
	+ 2 104.52 0.000602574
	+---------------- Step 2480000 ----- CPU = 23591.0826 (sec) ----------------
	+TotEng = -3285.8390 KinEng = 660.9036 Temp = 306.2424
	+PotEng = -3946.7426 E_bond = 0.7742 E_angle = 1.3501
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 672.6028
	+E_coul = 27130.9217 E_long = -31752.3914 Press = -1862.7304
	+Volume = 11332.8434
	SHAKE stats (type/ave/delta) on step 2485000
	- 2 0.957061 6.32179e-06
	- 2 104.52 0.000518941
	----------------- Step 2485000 ----- CPU = 37614.8631 (sec) ----------------
	-TotEng = -3238.6780 KinEng = 665.1181 Temp = 308.1952
	-PotEng = -3903.7961 E_bond = 1.0422 E_angle = 1.4662
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 684.0358
	-E_coul = 27187.9181 E_long = -31778.2585 Press = -544.4593
	-Volume = 11039.2940
	+ 2 0.956988 9.62542e-06
	+ 2 104.52 0.000858215
	+---------------- Step 2485000 ----- CPU = 23638.4431 (sec) ----------------
	+TotEng = -3241.3635 KinEng = 684.8946 Temp = 317.3590
	+PotEng = -3926.2580 E_bond = 1.4585 E_angle = 1.3814
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 752.6902
	+E_coul = 27067.3595 E_long = -31749.1478 Press = -33.9387
	+Volume = 11222.4102
	SHAKE stats (type/ave/delta) on step 2490000
	- 2 0.956965 8.26934e-06
	- 2 104.52 0.00107638
	----------------- Step 2490000 ----- CPU = 37692.3887 (sec) ----------------
	-TotEng = -3325.9133 KinEng = 651.3251 Temp = 301.8040
	-PotEng = -3977.2385 E_bond = 0.8273 E_angle = 1.6972
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 759.0725
	-E_coul = 27038.0813 E_long = -31776.9168 Press = 199.3085
	-Volume = 10829.1566
	+ 2 0.957036 5.7971e-06
	+ 2 104.52 0.000365024
	+---------------- Step 2490000 ----- CPU = 23686.2637 (sec) ----------------
	+TotEng = -3282.9669 KinEng = 672.9889 Temp = 311.8423
	+PotEng = -3955.9559 E_bond = 0.1371 E_angle = 1.2827
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 733.2892
	+E_coul = 27057.5679 E_long = -31748.2327 Press = -79.1517
	+Volume = 10980.0508
	SHAKE stats (type/ave/delta) on step 2495000
	- 2 0.956994 6.8237e-06
	- 2 104.52 0.000546059
	----------------- Step 2495000 ----- CPU = 37773.2828 (sec) ----------------
	-TotEng = -3296.1806 KinEng = 644.2755 Temp = 298.5374
	-PotEng = -3940.4562 E_bond = 1.4260 E_angle = 1.2909
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 796.0831
	-E_coul = 27038.3569 E_long = -31777.6130 Press = 911.8590
	-Volume = 11052.2093
	+ 2 0.957001 9.58475e-06
	+ 2 104.52 0.000949648
	+---------------- Step 2495000 ----- CPU = 23732.4621 (sec) ----------------
	+TotEng = -3263.4726 KinEng = 665.4927 Temp = 308.3688
	+PotEng = -3928.9653 E_bond = 0.3093 E_angle = 0.9469
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 736.6288
	+E_coul = 27081.0375 E_long = -31747.8878 Press = 86.6812
	+Volume = 11147.2974
	SHAKE stats (type/ave/delta) on step 2500000
	- 2 0.957002 3.98511e-06
	- 2 104.52 0.000390401
	----------------- Step 2500000 ----- CPU = 37857.5646 (sec) ----------------
	-TotEng = -3316.6552 KinEng = 633.1305 Temp = 293.3731
	-PotEng = -3949.7857 E_bond = 1.3908 E_angle = 2.2086
	-E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 700.3876
	-E_coul = 27122.8901 E_long = -31776.6627 Press = -629.9676
	-Volume = 10876.5535
	-Loop time of 37857.6 on 8 procs for 2500000 steps with 1085 atoms
	-
	-Pair time (%) = 23133 (61.1053)
	-Bond time (%) = 3.032 (0.00800897)
	-Kspce time (%) = 10749.7 (28.3952)
	-Neigh time (%) = 847.254 (2.23801)
	-Comm time (%) = 1010.83 (2.6701)
	-Outpt time (%) = 0.427618 (0.00112954)
	-Other time (%) = 2113.34 (5.58234)
	+ 2 0.957022 6.4808e-06
	+ 2 104.52 0.000410855
	+---------------- Step 2500000 ----- CPU = 23779.6866 (sec) ----------------
	+TotEng = -3314.3311 KinEng = 634.9193 Temp = 294.2020
	+PotEng = -3949.2503 E_bond = 0.3017 E_angle = 1.4576
	+E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = 706.7465
	+E_coul = 27093.6027 E_long = -31751.3588 Press = -685.9212
	+Volume = 10984.5641
	+Loop time of 23779.7 on 6 procs for 2500000 steps with 1085 atoms

	-FFT time (% of Kspce) = 451.187 (4.1972)
	-FFT Gflps 3d (1d only) = 3.03854 13.5398
	+Pair time (%) = 17737.7 (74.5917)
	+Bond time (%) = 2.85544 (0.0120079)
	+Kspce time (%) = 2801.04 (11.7791)
	+Neigh time (%) = 653.762 (2.74924)
	+Comm time (%) = 907.084 (3.81453)
	+Outpt time (%) = 0.0963084 (0.000405003)
	+Other time (%) = 1677.19 (7.05304)

	-Nlocal: 135.625 ave 143 max 128 min
	-Histogram: 1 1 0 0 2 0 1 2 0 1
	-Nghost: 4415.38 ave 4467 max 4349 min
	-Histogram: 1 1 0 0 1 0 2 1 1 1
	-Neighs: 52055.5 ave 58878 max 46110 min
	-Histogram: 2 0 1 1 1 0 0 1 1 1
	+Nlocal: 180.833 ave 188 max 172 min
	+Histogram: 1 0 0 2 0 0 1 0 0 2
	+Nghost: 5053.83 ave 5092 max 5026 min
	+Histogram: 1 2 0 1 0 0 0 1 0 1
	+Neighs: 68653.7 ave 72070 max 65812 min
	+Histogram: 1 0 1 1 0 1 1 0 0 1

	-Total # of neighbors = 416444
	-Ave neighs/atom = 383.819
	+Total # of neighbors = 411922
	+Ave neighs/atom = 379.652
	Ave special neighs/atom = 2.00922
	-Neighbor list builds = 198220
	-Dangerous builds = 23366
	+Neighbor list builds = 198252
	+Dangerous builds = 23287

	# write_restart restart.*.lmp
	write_data data.*.lmp
	PPPM initialization ...
	- G vector (1/distance) = 0.285911
	+ G vector (1/distance) = 0.285652
	grid = 15 15 15
	stencil order = 5
	- estimated absolute RMS force accuracy = 0.014442
	- estimated relative force accuracy = 4.34916e-05
	+ estimated absolute RMS force accuracy = 0.014586
	+ estimated relative force accuracy = 4.39253e-05
	using double precision FFTs
	- 3d grid and FFT values/proc = 2744 512
	+ 3d grid and FFT values/proc = 3696 675

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