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LAMMPS (11 Nov 2013)
# 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
1 = max bonds/atom
10 = max angles/atom
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
729 bonds
377 angles
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
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
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
---------------- Step 0 ----- CPU = 0.0000 (sec) ----------------
TotEng = -266.5942 KinEng = 0.0000 Temp = 0.0000
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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)
FFT time (% of Kspce) = 25.9974 (18.0149)
FFT Gflps 3d (1d only) = 5.27341 35.2085
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
Total # of neighbors = 392050
Ave neighs/atom = 359.679
Ave special neighs/atom = 2.05872
Neighbor list builds = 20642
Dangerous builds = 3315
reset_timestep 0
variable lambda equal ramp(1.0,0.0)
variable minusl equal 1.0-v_lambda
variable q1 equal 0.145*v_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 0.040*v_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 2*3 7*8 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 5*6 7*8 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 0.145*v_dlambda+0.180*v_dlambda
variable dq2 equal 0.180*v_dlambda
variable dq3 equal -0.060*v_dlambda
variable dq4 equal 0.040*v_dlambda-0.060*v_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 2*3 7*8 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 5*6 7*8 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 2*3 7*8 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 5*6 7*8 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
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.0260473
estimated relative force accuracy = 7.84407e-05
using double precision FFTs
3d grid and FFT values/proc = 2197 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
---------------- 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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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)
FFT time (% of Kspce) = 154.525 (12.0638)
FFT Gflps 3d (1d only) = 4.16819 51.8705
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
Total # of neighbors = 395780
Ave neighs/atom = 363.101
Ave special neighs/atom = 2.05872
Neighbor list builds = 206182
Dangerous builds = 32942
write_restart restart.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.267748
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.025808
estimated relative force accuracy = 7.772e-05
using double precision FFTs
3d grid and FFT values/proc = 2197 288
write_data data.*.lmp
PPPM initialization ...
G vector (1/distance) = 0.267748
grid = 12 12 12
stencil order = 5
estimated absolute RMS force accuracy = 0.025808
estimated relative force accuracy = 7.772e-05
using double precision FFTs
3d grid and FFT values/proc = 2197 288
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